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COVID Antworten in den wissenschaftlichen Zeitschriften der Welt


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Informa UK (Taylor & Francis): Journal of Biomolecular Structure and Dynamics
  Original Artikel Datum Titel Autoren   Alle Autoren
1 [GO] 2024―Apr―09 Prediction of deleterious non-synonymous SNPs of TMPRSS2 protein combined with Molecular Dynamics Simulations and free energy analysis to identify the potential peptide substrates against SARS-CoV-2 Balajee Ramachandran, Ahmed Nadeem, Aruchamy Mohanprasanth, Muthupandian Saravanan
2 [GO] 2024―Mrz―27 In silico validation of hyaluronic acid - drug conjugates based targeted drug delivery for the treatment of COVID-19 Mohan Mani, Mahesh Vellusamy, Thirumalaisamy Rathinavel, Pullar Vadivel, Manuel Dauchez, Riaz Khan, Vincent Aroulmoji
3 [GO] 2024―Mrz―23 Discovery of small molecule entry inhibitors targeting the linoleic acid binding pocket of SARS-CoV-2 spike protein Roshny Prasad, Anil Kadam, Vinitha Vinod Padippurackal, Aparna Pulikuttymadom Balasubramanian, Naveen Kumar Chandrakumaran, Kartik Suresh Rangari, et al. (+5)
4 [GO] 2024―Mrz―07 Repurposing of SARS-CoV-2 compounds against Marburg Virus using MD simulation, mm/GBSA, PCA analysis, and free energy landscape Sanjay Kumar, Rajni Dubey, Richa Mishra, Saurabh Gupta, Vivek Dhar Dwivedi, Subhasree Ray, et al. (+4)
5 [GO] 2024―Mrz―06 Immunomodulatory and anticytokine therapeutic potential of three Indian spices constituents and its hyaluronic acid conjugates for prevention and post COVID-19 complications: a computational modeling approach P. Nandu Baby
6 [GO] 2024―Feb―12 Molecular dynamic analyses of the interaction of SARS-CoV-1 or 2 variants with various angiotensin-converting enzyme-2 species Abeer S. Aloufi, Amr Ahmed El-Arabey, Wafa Ali Eltayb, Rasha Elsayim, Hanin S. Marenga, Yosra Modafer, et al. (+4)
7 [GO] 2024―Feb―05 Design of human ACE2 mimic miniprotein binders that interact with RBD of SARS-CoV-2 variants of concerns Neeraj K. Gaur, Zeenat Khakerwala, Ravindra D. Makde
8 [GO] 2024―Jan―30 AI-driven covalent drug design strategies targeting main protease (m pro ) against SARS-CoV-2: structural insights and molecular mechanisms Mohammad Hossein Haghir Ebrahim Abadi, Abdulrahman Ghasemlou, Fatemeh Bayani, Yahya Sefidbakht, Massoud Vosough, Sina Mozaffari-Jovin, Vladimir N. Uversky
9 [GO] 2024―Jan―29 Proposing of fungal endophyte secondary metabolites as a potential inhibitors of 2019-novel coronavirus main protease using docking and molecular dynamics Kosar Sadat Ebrahimi, Mahdieh S. Hosseyni Moghaddam, Mohabbat Ansari, Amin Nowroozi, Mohsen Shahlaei, Sajad Moradi
10 [GO] 2024―Jan―27 An ensemble docking-based virtual screening and molecular dynamics simulation of phytochemical compounds from Malaysian Kelulut Honey (KH) against SARS-CoV-2 target enzyme, human angiotensin-converting enzyme 2 (ACE-2) Che Muhammad Khairul Hisyam Ismail, Azzmer Azzar Abdul Hamid, Nur Nadiah Abdul Rashid, Widya Lestari, Khairani Idah Mokhtar, Basma Ezzat Mustafa Alahmad, et al. (+2)
11 [GO] 2024―Jan―24 Identification of amentoflavone as a potent SARS-CoV-2 M pro inhibitor: a combination of computational studies and in vitro biological evaluation Prabuddha Bhattacharya, Anirban Mandal
12 [GO] 2024―Jan―18 Developing of SARS-CoV-2 fusion protein expressed in E. coli Shuffle T7 for enhanced ELISA detection sensitivity - an integrated experimental and bioinformatic approach Sohrab Sam, Hamideh Ofoghi, Behrokh Farahmand
13 [GO] 2024―Jan―10 An investigation into the usage of black cumin derivatives against cancer and COVID-19 as the nature medicine Faik Gökalp
14 [GO] 2024―Jan―08 Bitter taste receptors establish a stable binding affinity with the SARS-CoV-2-spike 1 protein akin to ACE2 Senthil Arun Kumar, C. Selvaa Kumar, Norine Dsouza
15 [GO] 2024―Jan―04 Structure-based drug discovery to identify SARS-CoV2 spike protein-ACE2 interaction inhibitors Ravi Kant, Rahul Kaushik, Madhu Chopra, Daman Saluja
16 [GO] 2023―Dez―26 In silico evaluation of S -adenosyl-L-homocysteine analogs as inhibitors of nsp14-viral cap N7 methyltranferase and PLpro of SARS-CoV-2: synthesis, molecular docking, physicochemical data, ADMET and molecular dynamics simulations studies Ritika Srivastava, Saroj Kumar Panda, Parth Sarthi Sen Gupta, Anvita Chaudhary, Farha Naaz, Aditya K. Yadav, et al. (+4)
17 [GO] 2023―Dez―20 Molecular dynamics, molecular docking, DFT, and ADMET investigations of the Co(II), Cu(II), and Zn(II) chelating on the antioxidant activity and SARS-CoV-2 main protease inhibition of quercetin El Hassane Anouar
18 [GO] 2023―Dez―20 Inhibition potential of natural flavonoids against selected omicron (B.1.19) mutations in the spike receptor binding domain of SARS-CoV-2: a molecular modeling approach Anuj Kumar, Mansi Dutt, Budheswar Dehury, Gustavo Sganzerla Martinez, Cynthia L. Swan, Alyson A. Kelvin, et al. (+2)
19 [GO] 2023―Dez―18 Investigation of the mutated antimicrobial peptides to inhibit ACE2, TMPRSS2 and GRP78 receptors of SARS-CoV-2 and angiotensin II type 1 receptor (AT1R) as well as controlling COVID-19 disease Fatemeh Abedi Dorcheh, Negar Balmeh, Seyed Hossein Hejazi, Najaf Allahyari Fard
20 [GO] 2023―Dez―08 Analysis of bioactive compounds of Olea europaea as potential inhibitors of SARS-CoV-2 main protease: a pharmacokinetics, molecular docking and molecular dynamics simulation studies Ahmad Almatroudi
21 [GO] 2023―Dez―08 Identification of potential novel inhibitors against the SARS-CoV-2 spike protein: targeting RBD and ACE2 interaction Jyoti Verma, Pragyan Parimita Rath, Samudrala Gourinath, Naidu Subbarao
22 [GO] 2023―Nov―22 Synthesis, characterization, biological activity and computation-based efficacy of cobalt(II) complexes of biphenyl-2-ol against SARS-CoV-2 virus Shalima Kumari, Maridula Thakur, Chetan Chauhan, Meena Kumari
23 [GO] 2023―Nov―21 Investigation of ritonavir analogs antiretroviral natural compounds against SARS-CoV-2 envelope protein Shivani Negi, Nitin Kumar Kamboj, Gireesh Babu K., Umesh Yadava
24 [GO] 2023―Nov―20 Structural insights into ACE2 interactions and immune activation of SARS-CoV-2 and its variants: an in-silico study Sarina Yousefbeigi, Farah Marsusi
25 [GO] 2023―Nov―18 Identification of synthetically tractable MERS-CoV main protease inhibitors using structure-based virtual screening and molecular dynamics potential of mean force (PMF) calculations Shailesh Mani Tripathi, Shopnil Akash, Md Anisur Rahman, Sandeep Sundriyal
26 [GO] 2023―Nov―08 Molecular dynamic simulation reveals spider antimicrobial peptide Latarcin-1 and human eosinophil cationic protein as peptide inhibitors of SARS-CoV-2 variants Cheng Cao, Aamir Mehmood, Daixi Li
27 [GO] 2023―Nov―03 In silico identification of five binding sites on the SARS-CoV-2 spike protein and selection of seven ligands for such sites Denilson Ferreira de Oliveira
28 [GO] 2023―Okt―28 Unraveling bioactive metabolites of mangroves as putative inhibitors of SARS-CoV-2 Mpro and RBD proteins: molecular dynamics and ADMET analysis Ramasamy Ramasubburayan, Karteek Rao Amperayani, Govinda Varadhi, Ganapathy Dhanraj, Manoharan Athista, Sonalismita Mahapatra, Santhiyagu Prakash
29 [GO] 2023―Okt―26 A molecular dynamics simulations analysis of repurposing drugs for COVID-19 using bioinformatics methods Shahid Ullah, Wajeeha Rahman, Farhan Ullah, Anees Ullah, Riffat Jehan, Muhammad Nasir Iqbal, Muhammad Irfan
30 [GO] 2023―Okt―26 Computational design of scFv anti-receptor binding domain of SARS-CoV-2 spike protein based on antibody S230 anti-SARS-CoV-1 Ade R. R. Firdaus, Umi Baroroh, Taufik Ramdani Tohari, Ari Hardianto, Toto Subroto, Muhammad Yusuf
31 [GO] 2023―Okt―24 A new multi-epitope vaccine candidate based on S and M proteins is effective in inducing humoral and cellular immune responses against SARS-CoV-2 variants: an in silico design approach Amir Samimi Hashjin, Souroush Sardari, Mosayeb Rostamian, Khadijeh Ahmadi, Hamid Madanchi, Vahid Khalaj
32 [GO] 2023―Okt―09 Comparative docking and molecular dynamics studies of molnupiravir (EIDD-2801): implications for novel mechanisms of action on influenza and SARS-CoV-2 protein targets Erman Salih Istifli, Nurullah Okumus, Cengiz Sarikurkcu, Eduardo Ramires Kuhn, Paulo A. Netz, Arzuhan Sihoglu Tepe
33 [GO] 2023―Okt―06 Novel designed analogues of quercetin against SARS-CoV2:an in-silico pharmacokinetic evaluation, molecular modeling, MD simulations based study Sumbul Shamim, Mahwish Akhtar, Somia Gul
34 [GO] 2023―Sep―29 A Bayesian walker coupled with a computational workflow that generates the micro-evolution of SARS-CoV-2 and makes predictions of new mutations that can emerge A. S. Ben Geoffrey, Judith Gracia
35 [GO] 2023―Sep―29 In-silico investigation of 4-nitro-N-1H-pyrazol-3-ylbenzamide towards its potential use against SARS-CoV-2: a DFT, molecular docking and molecular dynamics study Niranjana S. V., Chethan B. S., Chethan Prathap K. N., Hema M. K., Lokanath N. K.
36 [GO] 2023―Sep―26 Identification of conserved immunogenic peptides of SARS-CoV-2 nucleocapsid protein Jigyasa Verma, Neha Kaushal, Manish Manish, Naidu Subbarao, Venera Shakirova, Ekaterina Martynova, et al. (+5)
37 [GO] 2023―Sep―22 The binding mechanism of failed, in processing and s쳮d inhibitors target SARS-CoV-2 main protease Hu Hongyu, Tong Wu, Fengming He, Ma Chao, Junjie Huang, Xiaofeng Wang, et al. (+2)
38 [GO] 2023―Sep―21 Potent multi-target natural inhibitors against SARS-CoV-2 from medicinal plants of the Himalaya: a discovery from hybrid machine learning, chemoinformatics, and simulation assisted screening Priyanka Maiti, Mahesha Nand, Shalini Mathpal, Shadma Wahab, Jagdish Chandra Kuniyal, Priyanka Sharma, et al. (+3)
39 [GO] 2023―Sep―19 Designing a novel multi-epitopes pan-vaccine against SARS-CoV-2 and seasonal influenza: in silico and immunoinformatics approach Matin Fathollahi, Hamid Motamedi, Hadi Hossainpour, Ramin Abiri, Mohsen Shahlaei, Sajad Moradi, et al. (+3)
40 [GO] 2023―Sep―15 Phytoconstituents as potential therapeutic agents against COVID-19: a computational study on inhibition of SARS-CoV-2 main protease Abdullah Alsrhani, Aisha Farhana, Yusuf Saleem Khan, Ghulam Md Ashraf, Moyad Shahwan, Anas Shamsi
41 [GO] 2023―Sep―15 SARS-CoV-2 external structures interacting with nanospheres using docking and molecular dynamics Anderson Yuri Martins da Silva, Tiago da Silva Arouche, Marcelo Ricardo Souza Siqueira, Teodorico Castro Ramalho, Lenio Jose Guerreiro de Faria, Rodrigo do Monte Gester, et al. (+3)
42 [GO] 2023―Sep―14 Omics data analysis reveals common molecular basis of small cell lung cancer and COVID-19 K. M. Salim Andalib, Asif Ahmed, Ahsan Habib
43 [GO] 2023―Sep―07 Genomic analysis of SARS-CoV-2 variants: diagnosis and vaccination challenges Hamidreza Abbasi, Mehdi Behrouzikhah, Marzieh Divbandi, Alijan Tabaraei, Ayyoob Khosravi, Hadi Razavi Nikoo
44 [GO] 2023―Aug―31 Unraveling the impact of ORF3a Q57H mutation on SARS-CoV-2: insights from molecular dynamics Md. Jahirul Islam, Md. Siddik Alom, Md. Shahadat Hossain, Md Ackas Ali, Shaila Akter, Shafiqul Islam, et al. (+2)
45 [GO] 2023―Aug―29 In-silico modeling of the interplay between APOE4, NLRP3, and ACE2-SPIKE complex in neurodegeneration between Alzheimer and SARS-CoV: implications for understanding pathogenesis and developing therapeutic strategies Sriranjini A S, Ashish Thapliyal, Kumud Pant
46 [GO] 2023―Aug―24 A structural-based virtual screening and in vitro validation reveals novel effective inhibitors for SARS-CoV-2 helicase and endoribonuclease Ibrahim M. Ibrahim, Abdo A. Elfiky, Sara H. Mahmoud, Mahmoud ElHefnawi
47 [GO] 2023―Aug―21 Theoretical insights into the binding interaction of Nirmatrelvir with SARS-CoV-2 Mpro mutants (C145A and C145S): MD simulations and binding free-energy calculation to understand drug resistance Priyanka Purohit, Madhusmita Panda, Jules Tshishimbi Muya, Pradipta Bandyopadhyay, Biswa Ranjan Meher
48 [GO] 2023―Aug―14 A novel robust inhibitor of papain-like protease (PLpro) as a COVID-19 drug Saeed Soleimani Asl, Mohammad Hossein Roozbahani
49 [GO] 2023―Aug―08 Evaluation of Cordyceps militaris steroids as anti-inflammatory agents to combat the Covid-19 cytokine storm: a bioinformatics and structure-based drug designing approach Manmeet Singh, Himanshu Verma, Narendra Gera, Raju Baddipadige, Shalki Choudhary, Priyanka Bhandu, Om Silakari
50 [GO] 2023―Aug―07 Identification of terpenoids as potential inhibitors of SARS-CoV-2 (main protease) and spike (RBD) via computer-aided drug design Hanine Hadni, Asmae Fitri, Adil Touimi Benjelloun, Mohammed Benzakour, Mohammed Mcharfi, Mohammed Benbrahim
51 [GO] 2023―Aug―04 Design of a multi-epitope-based peptide vaccine against the SARS-CoV-2 Omicron variant using bioinformatics approach Esmaeil Roohparvar Basmenj, Behnoosh Omidvar, Armity Kiumarsy, Habib Izadkhah, Shamim Ghiabi
52 [GO] 2023―Aug―03 Bioinformatics and systems biology analysis revealed PMID26394986-Compound-10 as potential repurposable drug against covid-19 Haseeb Nisar, Bilal Wajid, Faria Anwar, Ashfaq Ahmad, Anum Javaid, Syed Awais Attique, et al. (+4)
53 [GO] 2023―Aug―02 Structure and dynamics of whole-sequence homology model of ORF3a protein of SARS-CoV-2: An insight from microsecond molecular dynamics simulations Shaila Akter, Md. Jahirul Islam, Md. Ackas Ali, Md. Zakaria Tashrif, Md. Jaish Uddin, M. Obayed Ullah, Mohammad A. Halim
54 [GO] 2023―Aug―01 RNA-binding domain of SARS-CoV2 nucleocapsid: MD simulation study of the effect of the proline substitutions P67S and P80R on the structure of the protein Manish Manish, Monika Pahuja, Andrew M. Lynn, Smriti Mishra
55 [GO] 2023―Jul―28 Investigating the promising SARS-CoV-2 main protease inhibitory activity of secoiridoids isolated from Jasminum humile; in silico and in virto assessments with structure-activity relationship Ahmed A. Al-Karmalawy, Radwan Alnajjar, Ayman Abo Elmaaty, Faizah A. Binjubair, Sara T. Al-Rashood, Basma S. Mansour, et al. (+3)
56 [GO] 2023―Jul―28 Reconstruction of the unbinding pathways of new inhibitors of the SARS-CoV-2 papain-like protease using molecular dynamics simulation Pouya Rahebi, Hassan Aryapour
57 [GO] 2023―Jul―27 Computational analysis of spike protein of SARS-CoV-2 (Omicron variant) for development of peptide-based therapeutics and diagnostics Manisha Pritam, Somenath Dutta, Krishna Mohan Medicherla, Rajnish Kumar, Satarudra Prakash Singh
58 [GO] 2023―Jul―24 Investigation of bio-active Amaryllidaceae alkaloidal small molecules as putative SARS-CoV-2 main protease and host TMPRSS2 inhibitors: interpretation by in-silico simulation study Shovonlal Bhowmick, Tapan Kumar Mistri, Mohammad Rizwan Khan, Pritee Chunarkar Patil, Rosa Busquets, Abu Md Ashif Ikbal, et al. (+4)
59 [GO] 2023―Jul―24 Diterpenoid and C20 diterpenoid alkaloid as a potent inhibitor of SARS-CoV-2 main protease (Mpro): from Piper barberi Gamble, an endemic and endangered species of Southern Western Ghats Vivek Arinchedathu Surendran, Junaida M. Ibrahim, Riyas Chakkinga Thodi, Achuthsankar S. Nair, Swapna Thacheril Sukumaran
60 [GO] 2023―Jul―21 Conformational perturbation of SARS-CoV-2 spike protein using N-acetyl cysteine: an exploration of probable mechanism of action to combat COVID-19 Utsab Debnath, Amrita Mitra, Varun Dewaker, Yenamandra S. Prabhakar, Raghu Tadala, Kiran Krishnan, et al. (+6)
61 [GO] 2023―Jul―19 Metabolites profiling and cheminformatics bioprospection of selected medicinal plants against the main protease and RNA-dependent RNA polymerase of SARS-CoV-2 Adedayo Ayodeji Lanrewaju, Abimbola Motunrayo Enitan-Folami, Martin M. Nyaga, Saheed Sabiu, Feroz Mahomed Swalaha
62 [GO] 2023―Jul―17 Exploring the potential of FDA approved anti-diabetic drugs for repurposing against COVID-19: a core combination of multiple computational strategies and integrated artificial intelligence Nusrat Shafiq, Aqsa Jannat, Huma Munir, Maryam Rashid, Shagufta Parveen
63 [GO] 2023―Jul―17 Exploring epigenetic drugs as potential inhibitors of SARS-CoV-2 main protease: a docking and MD simulation study Ugur Uzuner, Ebru Akkus, Abdulkadir Kocak, Selcen Çelik Uzuner
64 [GO] 2023―Jul―14 De novo generation of dual-target ligands for the treatment of SARS-CoV-2 using deep learning, virtual screening, and molecular dynamic simulations Fahad Humayun, Fatima Khan, Abbas Khan, Abdulrahman Alshammari, Jun Ji, Ali Farhan, et al. (+4)
65 [GO] 2023―Jul―12 Peptide inhibitors derived from the nsp7 and nsp8 cofactors of nsp12 targeting different substrate binding sites of nsp12 of the SARS-CoV-2 N. R. Jena, Suyash Pant
66 [GO] 2023―Jul―10 In silico identification of D449-0032 compound as a putative SARS-CoV-2 Mpro inhibitor Gisele Strieder Philippsen, Flavio Augusto Vicente Seixas
67 [GO] 2023―Jul―10 Examining sialic acid derivatives as potential inhibitors of SARS-CoV-2 spike protein receptor binding domain Tanumoy Banerjee, Agnivo Gosai, Niloofar Yousefi, Ozlem Ozmen Garibay, Sudipta Seal, Ganesh Balasubramanian
68 [GO] 2023―Jul―10 Search for novel Plasmodium falciparum PfATP4 inhibitors from the MMV Pandemic Response Box through a virtual screening approach Keerthy Reghunandanan, Akhila T P, Nandini Krishnan, Darsana K M, Roshny Prasad, Shijulal Nelson-Sathi, Rajesh Chandramohanadas
69 [GO] 2023―Jul―05 Structural and functional effects of the L84S mutant in the SARS-COV-2 ORF8 dimer based on microsecond molecular dynamics study Shafiqul Islam, Md. Rimon Parves, Md. Jahirul Islam, Md Ackas Ali, Faiyaz Md. Efaz, Md. Shahadat Hossain, et al. (+2)
70 [GO] 2023―Jul―03 Naringenin-4'-glucuronide as a new drug candidate against the COVID-19 Omicron variant: a study based on molecular docking, molecular dynamics, MM/PBSA and MM/GBSA Alexandre de Fátima Cobre, Moisés Maia Neto, Eduardo Borges de Melo, Mariana Millan Fachi, Luana Mota Ferreira, Fernanda Stumpf Tonin, Roberto Pontarolo
71 [GO] 2023―Jun―27 COVID-19 diagnostic prediction on chest CT scan images using hybrid quantum-classical convolutional neural network Haorong Zhao, Xing Deng, Haijian Shao, Yingtao Jiang
72 [GO] 2023―Jun―24 ConvCoroNet: a deep convolutional neural network optimized with iterative thresholding algorithm for Covid-19 detection using chest X-ray images M. Merrouchi, Y. Benyoussef, M. Skittou, K. Atifi, T. Gadi
73 [GO] 2023―Jun―24 In silico-based screening of natural products as potential inhibitors of SARS-CoV-2 macrodomain 1 Song Xie, Shoujing Cao, Juhong Wu, Zhinuo Xie, Yu-Tsen Liu, Wei Fu, et al. (+4)
74 [GO] 2023―Jun―24 Searching possible SARS-CoV-2 main protease inhibitors in constituents from herbal medicines using in silico studies Hezha O. Rasul, Noel Vinay Thomas, Dlzar D. Ghafour, Bakhtyar K. Aziz, Guillermo Salgado M., L. H. Mendoza-Huizar, Lorena Gerli Candia
75 [GO] 2023―Jun―24 SARS-CoV-2 omicron RBD forms a weaker binding affinity to hACE2 compared to Delta RBD in in-silico studies Hoa Thanh Le, Linh Hoang Tran, Huong Thi Thu Phung
76 [GO] 2023―Jun―16 Molecular changes in the testes of COVID-19 patients G. Demyashkin, E. Kogan, D. Boldyrev, T. Demura, A. Tyatyushkina, E. Annenkova, et al. (+3)
77 [GO] 2023―Jun―16 In silico screening of potential inhibitors from Cordyceps species against SARS-CoV-2 main protease Niketan Deshmukh, Reshma Talkal, Bhaskaran Lakshmi
78 [GO] 2023―Jun―15 Insight into crystal structures and identification of potential styrylthieno[2,3-b]pyridine-2-carboxamidederivatives against COVID-19 Mpro through structure-guided modeling and simulation approach Youness El Bakri, Basharat Ahmad, Kandasamy Saravanan, Iqrar Ahmad, Etify A. Bakhite, Osama Younis, et al. (+5)
79 [GO] 2023―Jun―15 Phylogeny and evolution of SARS-CoV-2 during Delta and Omicron variant waves in India Urvashi B. Singh, Sushanta Deb, Lata Rani, Ritu Gupta, Sunita Verma, Lata Kumari, et al. (+16)
80 [GO] 2023―Jun―12 Designing novel peptides for detecting the Omicron variant, specifying SARS-CoV-2, and simultaneously screening coronavirus infections Zahra Yazdani, Alireza Rafiei, Mahdi Momenizadeh, Saeid Abediankenari, Mohammadreza Yazdani, Milad Lagzian
81 [GO] 2023―Jun―11 Binding properties of selective inhibitors of P323L mutated RdRp of SARS-CoV-2: a combined molecular screening, docking and dynamics simulation study Archana Chinnamadhu, Jaganathan Ramakrishnan, Suganya Suresh, Kumaradhas Poomani
82 [GO] 2023―Jun―08 Structural basis for the mechanism of interaction of SARS-CoV-2 B.1.640.2 variant RBD with the host receptors hACE2 and GRP78 Athar Shafiq, Ujala Khalid, Umar Abdur Rehman, Eman Abdullah Almuqri, Maria Mudassir, Sajjad Ahmad, et al. (+3)
83 [GO] 2023―Mai―26 Investigating the antiviral therapeutic potentialities of marine polycyclic lamellarin pyrrole alkaloids as promising inhibitors for SARS-CoV-2 and Zika main proteases (Mpro) Florbela Pereira, Loay Bedda, Mohamed A. Tammam, Abdul Kader Alabdullah, Reem Arafa, Amr El-Demerdash
84 [GO] 2023―Mai―26 Computational and experimental validation of phthalocyanine and hypericin as effective SARS-CoV-2 fusion inhibitors Alice Romeo, Giulia Cappelli, Federico Iacovelli, Vittorio Colizzi, Mattia Falconi
85 [GO] 2023―Mai―04 In silico evaluation of some commercially available terpenoids as spike glycoprotein of SARS-CoV-2 - inhibitors using molecular dynamic approach Madeswaran Arumugam, Brahmasundari Shanmugavel, Mohan Sellppan, Parasuraman Pavadai
86 [GO] 2023―Mai―02 Effectiveness of estrogen and its derivatives over dexamethasone in the treatment of COVID-19 Darakhshan Parveen, Anwesha Das, Shaista Amin, M. Mumtaz Alam, Mymoona Akhter, Mohammad Ahmed Khan, et al. (+5)
87 [GO] 2023―Mai―02 Integrated molecular and quantum mechanical approach to identify novel potent natural bioactive compound against 2′-O-methyltransferase (nsp16) of SARS-CoV-2 Jobin Thomas, Sanjit Kumar, Jitendra Satija
88 [GO] 2023―Apr―28 Fourteen immunomodulatory alkaloids and two prenylated phenylpropanoids with dual therapeutic approach for COVID-19: molecular docking and dynamics studies Rowida Omar, Mohamed Abd El-Salam, Marwa Elsbaey, Madiha Hassan
89 [GO] 2023―Apr―28 In-silico guided design, screening, and molecular dynamic simulation studies for the identification of potential SARS-CoV-2 main protease inhibitors for the targeted treatment of COVID-19 Gopichand Gutti, Yiran He, William H. Coldren, Remy F. Lalisse, Sarah E. Border, Christopher M. Hadad, et al. (+2)
90 [GO] 2023―Apr―28 A biophysical approach of tyrphostin AG879 binding information in: bovine serum albumin, human ErbB2, c-RAF1 kinase, SARS-CoV-2 main protease and angiotensin-converting enzyme 2 Subramani Karthikeyan, Anandh Sundaramoorthy, Saravanan Kandasamy, Ganesan Bharanidharan, Prakasarao Aruna, Ramakrishnamurthy Suganya, et al. (+5)
91 [GO] 2023―Apr―28 Proposing lead compounds for the development of SARS-CoV-2 receptor-binding inhibitors Elvis Awuni, Radiatu Abdallah Musah
92 [GO] 2023―Apr―27 Harnessing and bioprospecting botanical-based herbal medicines against potential drug targets for COVID-19: a review coupled molecular docking studies Tarun Pal, Uttpal Anand, Shreya Sikdar Mitra, Protha Biswas, Vijay Tripathi, Jarosław Proćków, et al. (+2)
93 [GO] 2023―Apr―12 Interfacial water molecules contribute to antibody binding to the receptor-binding domain of SARS-CoV-2 spike protein Xin Zhang, Ruiping Wu, Qinglian Liu, Lei Zhou
94 [GO] 2023―Apr―12 In silico targeting of SARS-CoV-2 spike receptor-binding domain from different variants with chaga mushroom terpenoids Fatma G. Amin, Abdo A. Elfiky, Aaya M. Nassar
95 [GO] 2023―Apr―06 Surfactin-like lipopeptides from Bacillus clausii efficiently bind to spike glycoprotein of SARS-CoV-2 Piyush Baindara, Trinath Chowdhury, Dinata Roy, Mahitosh Mandal, Santi M. Mandal
96 [GO] 2023―Apr―06 Repurposing immune boosting and anti-viral efficacy of Parkia bioactive entities as multi-target directed therapeutic approach for SARS-CoV-2: exploration of lead drugs by drug likeness, molecular docking and molecular dynamics simulation methods Roy Dinata, Nisekhoto Nisa, Chettri Arati, Borgohain Rasmita, Chetia Uditraj, Rajkonwar Siddhartha, et al. (+9)
97 [GO] 2023―Mrz―30 Improving the selective naked-eye detection of COVID-19 mediated by simultaneously using three different target oligonucleotides coated on plasmonic AuNPs/hexagonal Ag@AuNPs Neda Hosseinpour Moghadam, Rezvan Najafi, Ali Ghanbariasad, Amin Shiralizadeh Dezfuli, Akram Jalali
98 [GO] 2023―Mrz―30 Molecular dynamics and absolute binding free energy studies of piperine derivatives as potential inhibitors of SARS-CoV-2 main protease Karteek Rao Amperayani, Govinda Varadhi, Baswanth Oruganti, Uma Devi Parimi
99 [GO] 2023―Mrz―30 Comprehensive deep mutational scanning reveals the pH induced stability and binding differences between SARS-CoV-2 spike RBD and human ACE2 Shafiul Haque, Darin Mansor Mathkor, Mustfa Faisal Alkhanani, Farkad Bantun, Aiman M. Momenah, Hani Faidah, et al. (+2)
100 [GO] 2023―Mrz―24 Multidimensional virtual screening approaches combined with drug repurposing to identify potential covalent inhibitors of SARS-CoV-2 3CL protease Ying Wang, Qiushuang Gao, Peng Yao, Qizheng Yao, Ji Zhang
101 [GO] 2023―Mrz―24 Comparison and monitoring of antibody response in convalescent and healthy vaccinated individuals against RBD and PCS of SARS-CoV-2 spike protein Seyed Amir Hossein Mohammadzadeh Hosseini Moghri, Mojtaba Ranjbar, Hadi Hassannia, Fatemeh Khakdan
102 [GO] 2023―Mrz―23 Synthesis, molecular docking and dynamics studies of pyridazino[4,5-b]quinoxalin-1(2H)-ones as targeting main protease of COVID-19 Parvin Moghimi, Hossein Sabet-Sarvestani, Ali Shiri
103 [GO] 2023―Mrz―22 Exploiting the co-crystal ligands shape, features and structure-based approaches for identification of SARS-CoV-2 Mpro inhibitors Numan Yousaf, Yaruq Jabeen, Muhammad Imran, Muhammad Saleem, Moazur Rahman, Abbas Maqbool, et al. (+2)
104 [GO] 2023―Mrz―21 Artificial intelligence based virtual screening study for competitive and allosteric inhibitors of the SARS-CoV-2 main protease Ssemuyiga Charles, Mulumba Pius Edgar, Rajani Kanta Mahapatra
105 [GO] 2023―Mrz―13 SARS-CoV-2 envelope protein attain Kac mediated dynamical interaction network to adopt ‘histone mimic’ at BRD4 interface Ashish Kumar Agrahari, Mitul Srivastava, Mrityunjay Singh, Shailendra Asthana
106 [GO] 2023―Mrz―08 Exploration of potent antiviral phytomedicines from Lauraceae family plants against SARS-CoV-2 RNA-dependent RNA polymerase Ali A. Rabaan, Muhammad A. Halwani, Mohammed Aljeldah, Basim R. Al shammari, Mohammed Garout, Jehad Aldali, et al. (+4)
107 [GO] 2023―Feb―26 Structural-based design of HD-TAC7 PROteolysis TArgeting chimeras (PROTACs) candidate transformations to abrogate SARS-CoV-2 infection Sana Zahid, Yasir Ali, Sajid Rashid
108 [GO] 2023―Feb―20 In silico analysis of dietary polyphenols and their gut microbial metabolites suggest inhibition of SARS-CoV-2 infection, replication, and host inflammatory mediators Esther Mezhibovsky, Skyler H. Hoang, Samantha Szeto, Diana E. Roopchand
109 [GO] 2023―Feb―16 Synthesis, X-ray crystal structure, Hirshfeld surface analysis and computational investigation into the potential inhibitory action of novel 6-(p-tolyl)-2-((p-tolyl)thio)methyl-7H-[1.2.4]triazolo[5,1-b][1,3,4]thiadiazine inhibits the main protease of COVID-19 Shaaban K. Mohamed, El Hassane Anouar, Sajjad Ahmad, Mohamed S. Abbady, Fatma K. Abdel-Wadood, Maha Q. M. Qahtan, et al. (+2)
110 [GO] 2023―Feb―14 Virtual screening of bioactive anti-SARS-CoV natural products and identification of 3β,12-diacetoxyabieta-6,8,11,13-tetraene as a potential inhibitor of SARS-CoV-2 virus and its infection related pathways by MD simulation and network pharmacology A.K.M. Moyeenul Huq, Miah Roney, Syahrul Imran, Shafi Ullah Khan, Md. Nazim Uddin, Thet Thet Htar, et al. (+5)
111 [GO] 2023―Feb―11 Investigating the binding affinity of andrographolide against human SARS-CoV-2 spike receptor-binding domain through docking and molecular dynamics simulations Anil Bhattarai, Annadurai Priyadharshini, Isaac Arnold Emerson
112 [GO] 2023―Feb―09 Identification of structural scaffold from interbioscreen (IBS) database to inhibit 3CLpro, PLpro, and RdRp of SARS-CoV-2 using molecular docking and dynamic simulation studies Vikas R. Patil, Ashish M. Dhote, Rina Patil, Nikhil D. Amnerkar, Deepak K. Lokwani, Vinod G. Ugale, et al. (+7)
113 [GO] 2023―Feb―08 DFT calculations, molecular docking, in vitro antimicrobial and antidiabetic studies of green synthesized Schiff bases: as Covid-19 inhibitor Saranya G., Devendraprasad K., Shanmugapriya P., Bhuvaneshwari N.
114 [GO] 2023―Feb―08 Structure-based virtual screening of novel natural products as chalcone derivatives against SARS-CoV-2 Mpro Abdellah El Aissouq, Mohammed Bouachrine, Lahcen Bouayyadi, Abdelkrim Ouammou, Fouad Khalil
115 [GO] 2023―Feb―08 In silico analysis reveals hypoxia-induced miR-210-3p specifically targets SARS-CoV-2 RNA Mirza Sarwar Baig, Prem Prakash, Pravej Alam, Anuja Krishnan
116 [GO] 2023―Feb―06 Drugs swapping in coronavirus strains: a structural biology view Vaishali Gurjar, Saiyada Iqra Kamil, Anshuman Chandra, Imteyaz Qamar, Nagendra Singh
117 [GO] 2023―Feb―06 Discovery, synthesis and in silico approach of pyrrolo [3,4-c]pyrroles as SARS-CoV-2 mpro inhibitors Kailasam Saravana Mani, Sundarraj Rajamanikandan, Balakrishnan Prabha
118 [GO] 2023―Feb―06 Computational design of candidate multi-epitope vaccine against SARS-CoV-2 targeting structural (S and N) and non-structural (NSP3 and NSP12) proteins Zeeshan Ali, Jyothsna Volisha Cardoza, Srijita Basak, Utkarsh Narsaria, Vijay Pratap Singh, Samuel Paul Isaac, et al. (+3)
119 [GO] 2023―Jan―29 Highlights in TMPRSS2 inhibition mechanism with guanidine derivatives approved drugs for COVID-19 treatment Wafa Tachoua, Mohamed Kabrine, Mamona Mushtaq, Ahmed Selmi, Zaheer Ul-Haq
120 [GO] 2023―Jan―29 Density functional modeling, and molecular docking with SARS-CoV-2 spike protein (Wuhan) and omicron S protein (variant) studies of new heterocyclic compounds including a pyrazoline nucleus Soner Akman, Senem Akkoc, Celal Tugrul Zeyrek, Muhammed Tilahun Muhammed, Ilhan Ozer Ilhan
121 [GO] 2023―Jan―27 In silico design of a multi-epitope vaccine against the spike and the nucleocapsid proteins of the Omicron variant of SARS-CoV-2 Fatemeh Bayani, Negin Safaei Hashkavaei, Mohammad Reza Karamian, Vuk Uskoković, Yahya Sefidbakht
122 [GO] 2023―Jan―25 Computational approaches to define poncirin from Magnolia champaka leaves as a novel multi-target inhibitor of SARS-CoV-2 Shashank M. Patil, Bhaskar Phanindra, Prithvi S. Shirahatti, Reshma Mary Martiz, Harshit Sajal, Abdullatif Taha Babakr, Ramith Ramu
123 [GO] 2023―Jan―24 Withanolides of Athenaea velutina with potential inhibitory properties against SARS coronavirus main protease (mpro): molecular modeling studies Pabllo Abreu Alves, Késya Amanda Dantas Rocha, Lucas Lima Bezerra, Alejandro Pedro Ayala, Norberto de Kássio Vieira Monteiro, Otília Deusdênia Loiola Pessoa
124 [GO] 2023―Jan―24 Molecular insights into the interaction of eighteen different variants of SARS-CoV-2 spike proteins with sixteen therapeutically important phytocompounds: in silico approach Bhavika Batra, Suchetha Srinivasan, Santhana Gopalakrishnan Gopalakrishnan, Chirag N. Patel, Vikas Kumar, Anuradha Sourirajan, Kamal Dev
125 [GO] 2023―Jan―18 Potential of plant extracts in targeting SARS-CoV-2 main protease: an in vitro and in silico study Ingrid Garcia de Araujo, José Renato Pattaro-Júnior, Cecilia Gomes Barbosa, Gisele Strieder Philippsen, Ana Rita Silva, Rafaella Sayuri Ioshino, et al. (+6)
126 [GO] 2023―Jan―13 Investigation of the interactions of HSA and SARS-CoV-2 papain-like protease against eugenol for novel COVID-19 drug discovery: spectroscopic and insilico study Farheen Naz, Imran Khan, Soukayna Baammi, Asimul Islam
127 [GO] 2023―Jan―10 Expression of angiotensin converting enzyme 2 mRNA in different SARS-CoV-2 infection states and times Nana Guo, Xue Li, Zhanying Han, Qiuli Yu, Yanbo Zhang, Shiyou Liu, et al. (+3)
128 [GO] 2023―Jan―09 A knowledge-based protein-protein interaction inhibition (KPI) pipeline: an insight from drug repositioning for COVID-19 inhibition Hossein Lanjanian, Shadi Hosseini, Zahra Narimani, Sogol Meknatkhah, Gholam Hossein Riazi
129 [GO] 2023―Jan―02 Identification of potent COVID-19 main protease inhibitors by loading of favipiravir on Mg12O12 and Zn12O12 nanoclusters: an in silico strategy for COVID-19 treatment Riyadh Ahmed Atto Al-Sh껫, H.R. Abd El-Mageed, Shimaa A. Ahmed, Hussein S. Mohamed, Zeinab S. Hamza, Md. Oliullah Rafi, Md. Shahedur Rahman
130 [GO] 2023―Jan―02 Exploring the binding capacity of lactic acid bacteria derived bacteriocins against RBD of SARS-CoV-2 Omicron variant by molecular simulations Ismail Erol, Seyfullah Enes Kotil, Fatih Ortakci, Serdar Durdagi
131 [GO] 2022―Dez―28 SARS-CoV-2 Mpro binding profile and drug-likeness of two novel thiazole derivatives: structural elucidation, DFT studies, ADME-T and molecular docking simulations Lohith Tumakuru Nagarajappa, Krishna Ravi Singh, Bienfait Kabuyaya Isamura, Koravangala S. Vinay Kumar, Sridhar Mandayam Anandalwar, Maralingadoddi P. Sadashiva
132 [GO] 2022―Dez―28 Characterization of SARS-CoV-2 omicron variants from Iran and evaluation of the effect of mutations on the spike, nucleocapsid, ORF8, and ORF9b proteins function Khadijeh Ahmadi, Behzad Shahbazi, Abdul-Jabbar Zakeri, Hamed Gouklani
133 [GO] 2022―Dez―28 Molecular insights into the in silico discovery of corilagin from Terminalia chebula as a potential dual inhibitor of SARS-CoV-2 structural proteins Sushma Pradeep, Shashank M Patil, Chandan Dharmashekara, Anisha Jain, Ramith Ramu, Prithvi S Shirahatti, et al. (+10)
134 [GO] 2022―Dez―27 SARS-CoV-2 variants infectivity prediction and therapeutic peptide design using computational approaches Chandran S. Abhinand, Athira A. Prabhakaran, Anand Krishnamurthy, Rajesh Raju, Thottethodi Subrahmanya Keshava Prasad, Achuthsankar S. Nair, et al. (+3)
135 [GO] 2022―Dez―21 Repurposing antibiotics as potent multi-drug candidates for SARS-CoV-2 delta and omicron variants: molecular docking and dynamics Talia Serseg, Abderahmane Linani, Khedidja Benarous, Souraya Goumri-Said
136 [GO] 2022―Dez―13 Dynamics and binding affinity of nucleoside and non-nucleoside inhibitors with RdRp of SARS-CoV-2: a molecular screening, docking, and molecular dynamics simulation study Archana Chinnamadhu, Jaganathan Ramakrishnan, Suganya Suresh, Prakash Ramadurai, Kumaradhas Poomani
137 [GO] 2022―Dez―08 Absolute binding free energies of the antiviral peptide ATN-161 with protein targets of SARS-CoV-2 Rudielson Santos Silva, Lucas Miguel Pereira Souza, Rayla Kelly Magalhães Costa, Felipe Rodrigues Souza, André Silva Pimentel
138 [GO] 2022―Nov―30 In silico analysis of the antidepressant fluoxetine and similar drugs as inhibitors of the human protein acid sphingomyelinase: a related SARS-CoV-2 inhibition pathway Pedro Pauletto, Marco Bortoli, Folorunsho Omage Bright, Cássia Pereira Delgado, Pablo Andrei Nogara, Laura Orian, João Batista Teixeira da Rocha
139 [GO] 2022―Nov―28 Computational screening of natural products to identify potential inhibitors for human neuropilin-1 (NRP1) receptor to abrogate the binding of SARS-CoV-2 and host cell Alaa Karkashan, Roba Attar
140 [GO] 2022―Nov―24 The search for new efficient inhibitors of SARS-COV-2 through the De novo drug design developed by artificial intelligence Aluísio Marques da Fonseca, Sadrack Queque Cabongo, Bernardino Joaquim Caluaco, Regilany Paulo Colares, Carla Freire Celedonio Fernandes, Hélcio Silva dos Santos, et al. (+2)
141 [GO] 2022―Nov―21 Inhibition of the predicted allosteric site of the SARS-CoV-2 main protease through flavonoids Bibi Kubra, Syed Lal Badshah, Shah Faisal, Mohamed Sharaf, Abdul-Hamid Emwas, Mariusz Jaremko, Mohnad Abdalla
142 [GO] 2022―Nov―18 In silico molecular docking, dynamics simulation and repurposing of some VEGFR-2 inhibitors based on the SARS-CoV-2-main-protease inhibitor N3 Sanadelaslam El-Hddad, Mohamed Sobhy, Ahmed Ayoub, Khaled El-Adl
143 [GO] 2022―Nov―16 In silico evaluation of the inhibitory potential of nucleocapsid inhibitors of SARS-CoV-2: a binding and energetic perspective Shafiul Haque, Pawan Kumar, Darin Mansor Mathkor, Farkad Bantun, Naif A. Jalal, Ahmad Hasan Mufti, et al. (+2)
144 [GO] 2022―Nov―15 In silico study identifies peptide inhibitors that negate the effect of non-synonymous mutations in major drug targets of SARS-CoV-2 variants Roshny Prasad, Harikrishnan Ajith, Naveen Kumar Chandrakumaran, Pawan Dnyaneshwar Khangar, Anand Mohan, Shijulal Nelson-Sathi
145 [GO] 2022―Nov―14 Computational assessment of herbal medicine-derived compounds as potential inhibitors of SARS-CoV-2 main protease Yulian Tao, Hanyang Qu, Shengpeng Wang, Fei Yan, Cuihong Wang, Meiling Zhang
146 [GO] 2022―Nov―12 Targeting the omicron variant of SARS-CoV-2 with phytochemicals from Saudi medicinal plants: molecular docking combined with molecular dynamics investigations Lina Eltaib, Abdulrahim A. Alzain
147 [GO] 2022―Nov―08 Molecular dynamics simulations of the spike trimeric ectodomain of the SARS-CoV-2 Omicron variant: structural relationships with infectivity, evasion to immune system and transmissibility Anacleto Silva de Souza, Vitor Martins de Freitas Amorim, Robson Francisco de Souza, Cristiane Rodrigues Guzzo
148 [GO] 2022―Nov―07 Comprehensive in silico screening of flavonoids against SARS-COV-2 main protease Maryam Sadat Moezzi
149 [GO] 2022―Nov―03 In silico approaches and in vitro assays identify a coumarin derivative as antiviral potential against SARS-CoV-2 Gabriel Felix da Silva Gomes, Priscila Goes Camargo, Kaio Maciel de Santiago-Silva, Helena Tiemi Suzukawa, Ana Paula Sotero da Silva Ribeiro, Alexandre Orsato, et al. (+6)
150 [GO] 2022―Nov―03 In Silico molecular docking and dynamic analysis of natural compounds against major non-structural proteins of SARS-COV-2 Muneeb U. Rehman, Aarif Ali, Ruhban Ansar, Azher Arafah, Zuha Imtiyaz, Tanveer A. Wani, et al. (+2)
151 [GO] 2022―Nov―01 De novo designed inhibitor has high affinity to four variants of the RBD of S-glycoprotein of SARS-CoV-2 - an in silico study Andrii Zaremba, Polina Zaremba, Svіtlana Zahorodnia
152 [GO] 2022―Okt―27 Virtual screening and molecular dynamics simulation study of abyssomicins as potential inhibitors of COVID-19 virus main protease and spike protein Lamya H. Al-Wahaibi, Md Tabish Rehman, Muneera S. M. Al-Saleem, Omer A. Basudan, Ali A. El-Gamal, Mohamed S. A. Abdelkader, et al. (+2)
153 [GO] 2022―Okt―11 Synthesis and in silico study of chenodeoxycholic acid and its analogues as an alternative inhibitor of spike glycoprotein of SARS-CoV-2 Gisele Rocha Aguiar, Telma Leda Gomes de Lemos, Raimundo Braz-Filho, Aluísio Marques da Fonseca, Emmanuel Silva Marinho, Paulo Riceli Vasconcelos Ribeiro, et al. (+2)
154 [GO] 2022―Okt―06 Identification of prospective covalent inhibitors for SARS-CoV-2 main protease using structure-based approach Shenvi Kudchadker Gayatri, Vaishnavi Chhabra, Harish Kumar, M. Elizabeth Sobhia
155 [GO] 2022―Sep―27 Expediting the drug discovery for ideal leads against SARS-CoV-2 via molecular docking of repurposed drugs Akanksha Sharma, Mandeep Kaur, Priya Yadav, Gurpal Singh, Ravi Pratap Barnwal
156 [GO] 2022―Sep―21 Structural communication fingerprinting and dynamic investigation of RBD-hACE2 complex from BA.1 × AY.4 recombinant variant (Deltacron) of SARS-CoV-2 to decipher the structural basis for enhanced transmission Jiangang Wang, Syeda Fatima Muhammad, Shafaq Aman, Abbas Khan, Sadaf Munir, Mazhar Khan, et al. (+6)
157 [GO] 2022―Sep―20 In silico analysis of the conserved surface-exposed epitopes to design novel multiepitope peptide vaccine for all variants of the SARS-CoV-2 Seyed Amir Hossein Mohammadzadeh Hosseini Moghri, Mojtaba Ranjbar, Hadi Hassannia, Fatemeh Khakdan
158 [GO] 2022―Sep―20 Structural dynamics of chlorpromazine (CPZ) drug with dipalmitoylphosphatidylcholine (DPPC) lipid: a potential drug for SARS-CoV-2 Soni Mishra, Abhishek Kumar Mishra, Ramesh Sharma
159 [GO] 2022―Sep―20 In silico approach identified benzoylguanidines as SARS-CoV-2 main protease (Mpro) potential inhibitors Kaio Maciel de Santiago-Silva, Priscila Camargo, Gabriel Felix da Silva Gomes, Ana Paula Sotero, Alexandre Orsato, Carla Cristina Perez, et al. (+3)
160 [GO] 2022―Sep―13 Natural furin inhibitor(s) as potent therapeutic molecule to mitigate SARS-CoV-2 infection Dhiman Chandra Paul, Minakshi Bhattacharjee, Dhani Ram Mahato, Manash Pratim Sarma
161 [GO] 2022―Sep―13 Phytochemicals of Cocculus hirsutus deciphered SARS-CoV-2 inhibition by targeting main proteases in molecular docking, simulation, and pharmacological analyses Mariappan Rajan, Selvakani Prabhakaran, Jyoti Sankar Prusty, Nagendra Chauhan, Prashant Gupta, Awanish Kumar
162 [GO] 2022―Sep―13 Quantum chemical studies on the binding domain of SARS-CoV-2 S-protein: human ACE2 interface complex Mambatta Haritha, Cherumuttathu H. Suresh
163 [GO] 2022―Sep―12 Molecular insights into the interaction of apo-lactoferrin with the receptor binding domain of the SARS-CoV-2 spike protein: a molecular dynamics simulation study Kevion K. Darmawan, Tom C. Karagiannis, Jeff G. Hughes, Darryl M. Small, Andrew Hung
164 [GO] 2022―Sep―12 Molecular insight of phytocompounds from Indian spices and its hyaluronic acid conjugates to block SARS-CoV-2 viral entry Karthika Rajamanickam, Thirumalaisamy Rathinavel, Velu Periyannan, Subramanian Ammashi, Shanmugam Marimuthu, Muhammad Nasir Iqbal
165 [GO] 2022―Sep―07 Antiviral activity of Cenostigma pluviosum var. peltophoroides extract and fractions against SARS-CoV-2 José Renato Pattaro-Júnior, Ingrid Garcia Araújo, Carolina Borsoi Moraes, Cecilia Gomes Barbosa, Gisele Strieder Philippsen, Lúcio Holanda Freitas-Junior, et al. (+6)
166 [GO] 2022―Aug―30 Computational investigation of peptidomimetics as potential inhibitors of SARS-CoV-2 spike protein Mayar Tarek Ibrahim, Peng Tao
167 [GO] 2022―Aug―25 Identifying inhibitors of NSP16-NSP10 of SARS-CoV-2 from large databases Hoang Linh Nguyen, Nguyen Quoc Thai, Mai Suan Li
168 [GO] 2022―Aug―23 Discovery of novel potential inhibitors of TMPRSS2 and Mpro of SARS-CoV-2 using E-pharmacophore and docking-based virtual screening combined with molecular dynamic and quantum mechanics Mohanad A. Mahgoub, Ahmed Alnaem, Mohammed Fadlelmola, Mazin Abo-idris, Alaa A. Makki, Abdelgadir A. Abdelgadir, Abdulrahim A. Alzain
169 [GO] 2022―Aug―22 Analysis of medicinal and therapeutic potential of Withania somnifera derivatives against COVID-19 Saman Zare Gheshlaghi, Ebrahim Nakhaei, Ali Ebrahimi, Majid Jafari, Asiyeh Shahraki, Shiva Rezazadeh, et al. (+3)
170 [GO] 2022―Aug―22 Phytochemical drug discovery for COVID-19 using high-resolution computational docking and machine learning assisted binder prediction Zirui Wang, Theodore Belecciu, Joelle Eaves, Mark Reimers, Michael H. Bachmann, Daniel Woldring
171 [GO] 2022―Aug―22 Absolute binding free energies of mucroporin and its analog mucroporin-M1 with the heptad repeat 1 domain and RNA-dependent RNA polymerase of SARS-CoV-2 Felipe Rodrigues Souza, Paloma Guimarães Moura, Rayla Kelly Magalhães Costa, Rudielson Santos Silva, André Silva Pimentel
172 [GO] 2022―Aug―19 2D-QSAR, docking, molecular dynamics, studies of PF-07321332 analogues to identify alternative inhibitors against 3CLpro enzyme in SARS-CoV disease Said Bitam, Mabrouk Hamadache, Salah Hanini
173 [GO] 2022―Aug―19 Repurposing small molecules of Tephrosia purpurea against SARS-CoV-2 main protease Rosaleen Sahoo, Parameswar Sahu, Sandeep Swargam, Indu Kumari, Banshidhar Behera
174 [GO] 2022―Aug―18 Identification of a promising inhibitor from Illicium verum (star anise) against the main protease of SARS-CoV-2: insights from the computational study Manish Kumar Tripathi, Pushpendra Singh, Mukesh Kumar, Kuldeep Sharma, T. P. Singh, A. S. Ethayathulla, Punit Kaur
175 [GO] 2022―Aug―17 Interaction of panduratin A and derivatives with the SARS-CoV-2 main protease (mpro): a molecular docking study Gérard Vergoten, Christian Bailly
176 [GO] 2022―Aug―16 Virtual screening reveals liquiritigenin as a broad-spectrum inhibitor of SARS-CoV-2 variants of concern: an in silico study Sheikh Sunzid Ahmed, Abdullah Al-Mamun, Shah Imran Hossain, Farzana Akter, Ishtiaque Ahammad, Zeshan Mahmud Chowdhury, Md. Salimullah
177 [GO] 2022―Aug―10 An exploration on the topologies of SARS-CoV-2/human protein-protein interaction network A. A. Navish, R. Uthayakumar
178 [GO] 2022―Aug―08 Structural aspects of SARS-CoV-2 mutations: Implications to plausible infectivity with ACE-2 using computational modeling approach Priyanka Gopi, Manisha Gurnani, Shweta Singh, Palak Sharma, Prateek Pandya
179 [GO] 2022―Aug―05 Molecular dynamics and docking studies on potentially active natural phytochemicals for targeting SARS-CoV-2 main protease Sandhya Karakkadparambil Sankaran, Achuthsankar S. Nair
180 [GO] 2022―Aug―01 Human TMPRSS2 non-catalytic ectodomain and SARS-CoV-2 S2' subunit interaction mediated SARS-CoV-2 endocytosis: a model proposal with virtual screening for potential drug molecules to inhibit this interaction Guruprasad Varma Konduru, Hampapathalu Adimurthy Nagarajaram
181 [GO] 2022―Jul―27 Designing ferritin nanocage based vaccine candidates for SARS-CoV-2 by in silico engineering of its HLA I and HLA II epitope peptides Pratibha Manickavasagam, Suman Abhishek, Eerappa Rajakumara
182 [GO] 2022―Jul―26 A strategy to optimize the peptide-based inhibitors against different mutants of the spike protein of SARS-CoV-2 Prerna Priya, Abdul Basit, Pradipta Bandyopadhyay
183 [GO] 2022―Jul―25 Evaluation of the dual effects of antiviral drugs on SARS-CoV-2 receptors and the ACE2 receptor using structure-based virtual screening and molecular dynamics simulation Hamid Reza Jahantigh, Nahid Ahmadi, Behzad Shahbazi, Piero Lovreglio, Mehri Habibi, Angela Stufano, et al. (+2)
184 [GO] 2022―Jul―18 Molecular dynamics simulations of the SARS-CoV-2 Spike protein and variants of concern: structural evidence for convergent adaptive evolution Daniel Ferreira de Lima Neto, Vagner Fonseca, Ronaldo Jesus, Leonardo Hermes Dutra, Layssa Miranda de Oliveria Portela, Carla Freitas, et al. (+10)
185 [GO] 2022―Jul―18 Evaluation of apigenin-based biflavonoid derivatives as potential therapeutic agents against viral protease (3CLpro) of SARS-CoV-2 via molecular docking, molecular dynamics and quantum mechanics studies Rahman Abdizadeh, Farzin Hadizadeh, Tooba Abdizadeh
186 [GO] 2022―Jul―09 Differences between Omicron SARS-CoV-2 RBD and other variants in their ability to interact with cell receptors and monoclonal antibodies Carolina Corrêa Giron, Aatto Laaksonen, Fernando Luís Barroso da Silva
187 [GO] 2022―Jul―01 Therapeutic role of traditionally used Indian medicinal plants and spices in combating COVID-19 pandemic situation Moumita Nath, Pradip Debnath
188 [GO] 2022―Jun―09 Prospects for the use of macrocyclic photosensitizers for inactivation of SARS-CoV-2: selection of compounds leaders based on the molecular docking data Yury A. Gubarev, Natalia Sh. Lebedeva, Elena S. Yurina, Galina M. Mamardashvili, Svetlana V. Zaitceva, Sergey A. Zdanovich, Oskar I. Koifman
189 [GO] 2022―Jun―02 Structure-guided pharmacophore based virtual screening, docking, and molecular dynamics to discover repurposed drugs as novel inhibitors against endoribonuclease Nsp15 of SARS-CoV-2 Prakash Jha, Daman Saluja, Madhu Chopra
190 [GO] 2022―Mai―28 Antimalarial phytochemicals as potential inhibitors of SARS-CoV-2 guanine N7-methyltransferase (nsp 14): an integrated computational approach Gideon A. Gyebi, Oludare M. Ogunyemi, Adedotun A. Adefolalu, Juan F. López-Pastor, Antonio J. Banegas-Luna, Alejandro Rodríguez-Martínez, et al. (+7)
191 [GO] 2022―Mai―20 Molecular evolution and structural analyses of the spike glycoprotein from Brazilian SARS-CoV-2 genomes: the impact of selected mutations Patrícia Aline Gröhs Ferrareze, Ricardo Ariel Zimerman, Vinícius Bonetti Franceschi, Gabriel Dickin Caldana, Paulo Augusto Netz, Claudia Elizabeth Thompson
192 [GO] 2022―Mai―13 Reverse vaccinology-based prediction of a multi-epitope SARS-CoV-2 vaccine and its tailoring to new coronavirus variants Wahiba Ezzemani, Anass Kettani, Subrahmanyam Sappati, Kavya Kondaka, Hicham El Ossmani, Kyoko Tsukiyama-Kohara, et al. (+5)
193 [GO] 2022―Mai―09 Plant-derived active compounds as a potential nucleocapsid protein inhibitor of SARS-CoV-2: an in-silico study Dharmendra Kashyap, Rajarshi Roy, Parimal Kar, Hem Chandra Jha
194 [GO] 2022―Mai―05 25 (S)-Hydroxycholesterol acts as a possible dual enzymatic inhibitor of SARS-CoV-2 Mpro and RdRp-: an insight from molecular docking and dynamics simulation approaches Faisal A. Alzahrani, Saleh A. Alkarim, Yousef M. Hawsawi, Wesam H. Abdulaal, Raed Albiheyri, Bassem Kurdi, et al. (+2)
195 [GO] 2022―Mai―05 Promising antivirals for PLpro of SARS-CoV-2 using virtual screening, molecular docking, dynamics, and MMPBSA Reena Kumari, Viney Kumar, Poonam Dhankhar, Vikram Dalal
196 [GO] 2022―Apr―26 DFT and MD investigations of the biomolecules of phenothiazine derivatives: interactions with gold and water molecules and investigations in search of effective drug for SARS-CoV-2 Jamelah S. Al-Otaibi, Y. Sheena Mary, Shyma Mary, Ravi Trivedi, Brahmananda Chakraborty, Rohitash Yadav, et al. (+2)
197 [GO] 2022―Apr―26 Identification of potential bioactive natural compounds from Indonesian medicinal plants against 3-chymotrypsin-like protease (3CLpro) of SARS-CoV-2: molecular docking, ADME/T, molecular dynamic simulations, and DFT analysis Wahyu Eko Prasetyo, Heri Purnomo, Miracle Sadrini, Fajar Rakhman Wibowo, Maulidan Firdaus, Triana Kusumaningsih
198 [GO] 2022―Apr―25 Evaluation of phytoconstituents of Tinospora cordifolia against K417N and N501Y mutant spike glycoprotein and main protease of SARS-CoV-2- an in silico study Princy Choudhary, Tanu Singh, Ayush Amod, Sangeeta Singh
199 [GO] 2022―Apr―22 Reporting dinaciclib and theodrenaline as a multitargeted inhibitor against SARS-CoV-2: an in-silico study Shaban Ahmad, Mussuvir Pasha KM, Khalid Raza, Misbahuddin M. Rafeeq, Alaa Hamed Habib, Murugesh Eswaran, Manoj Kumar Yadav
200 [GO] 2022―Apr―21 Metronidazole, acyclovir and tetrahydrobiopterin may be promising to treat COVID-19 patients, through interaction with interleukin-12 Bahareh Farasati Far, Dmitry Bokov, Gunawan Widjaja, Hendrik Setia Budi, Walid Kamal Abdelbasset, Shahrzad Javanshir, et al. (+3)
201 [GO] 2022―Apr―12 Target prediction, computational identification, and network-based pharmacology of most potential phytoconstituent in medicinal leaves of Justicia adhatoda against SARS-CoV-2 Pankaj Dagur, Gourav Rakshit, Murtuja Sheikh, Abanish Biswas, Parineeta Jha, Khattab Al-Khafaji, Manik Ghosh
202 [GO] 2022―Apr―07 Molecular insights to the binding interactions of APNS containing HIV-protease inhibitors against SARS-CoV-2 Mpro: an in silico approach towards drug repurposing Priyanka Purohit, Jiban Jyoti Dash, Jules Tshishimbi Muya, Biswa Ranjan Meher
203 [GO] 2022―Apr―06 Investigating the novel acetonitrile derivatives as potential SARS-CoV-2 main protease inhibitor using molecular modeling approach Anandsing Fattesing Patil, Vijay Shivaji Patil, Dipak Premchand Jaiswal, Sandip Sumant Palakhe, Sandip Pandurang Patil, Bajarang Vasant Kumbhar
204 [GO] 2022―Apr―04 3β-Acetoxy-21α-H-hop-22(29)ene, a novel multitargeted phytocompound against SARS-CoV-2: in silico screening Simna Siddique, R. Pradeep Kumar
205 [GO] 2022―Mrz―25 Computational studies on the design of NCI natural products as inhibitors to SARS-CoV-2 main protease Laxman Durgam, Lalitha Guruprasad
206 [GO] 2022―Mrz―25 Computational studies suggest compounds restoring function of p53 cancer mutants can bind SARS-CoV-2 spike protein Tanushree Das, Chaitali Mukhopadhyay
207 [GO] 2022―Mrz―17 In-silico studies on wild orange (Citrus macroptera Mont.) compounds against COVID-19 pro-inflammation targets Mousikha Lala, Soumita Bhattacharjee, Chandra Ghosh, Arnab Sen, Indrani Sarkar
208 [GO] 2022―Mrz―16 Immune escape facilitation by mutations of epitope residues in RdRp of SARS-CoV-2 Aayatti Mallick Gupta, SasthiCharan Mandal, Sukhendu Mandal, Jaydeb Chakrabarti
209 [GO] 2022―Mrz―16 Unbinding of hACE2 and inhibitors from the receptor binding domain of SARS-CoV-2 spike protein Lokpati Mishra, Tusar Bandyopadhyay
210 [GO] 2022―Mrz―10 Targeting two potential sites of SARS-CoV-2 main protease through computational drug repurposing Archisha Prakash, Subhomoi Borkotoky, Vikash Kumar Dubey
211 [GO] 2022―Mrz―09 An in silico discovery of potential 3CL protease inhibitors of SARS-CoV-2 based upon inactivation of the cysteine 145-Histidine 41 catalytic dyad Bibhudutta Mishra, Pranav Ballaney, Gourav Saha, Akshay Shinde, Subhadeep Banerjee, Venkatesan S. Thimmakondu, Raviprasad Aduri
212 [GO] 2022―Mrz―08 In silico and in vitro studies on inhibitors for SARS-CoV-2 non-structural proteins with dual herbal combination of Withania somnifera with five rasayana herbs Srinivasan Bhargavi, S. R. Madhan Shankar, Christy H. Jemmy
213 [GO] 2022―Mrz―07 In silico screening of the effectiveness of natural compounds from algae as SARS-CoV-2 inhibitors: molecular docking, ADMT profile and molecular dynamic studies Hani S. H. Mohammed Ali, Hisham N. Altayb, Ahmed Atef Mohamed Bayoumi, Abdelfatteh El Omri, Ahmad Firoz, Kamel Chaieb
214 [GO] 2022―Feb―26 In silico and in vitro evaluation of imatinib as an inhibitor for SARS-CoV-2 Nirmitee Mulgaonkar, Haoqi Wang, Samavath Mallawarachchi, Daniel Růžek, Byron Martina, Sandun Fernando
215 [GO] 2022―Feb―26 Inhibitory mechanism of clioquinol and its derivatives at the exopeptidase site of human angiotensin-converting enzyme-2 and receptor binding domain of SARS-CoV-2 viral spike Idowu A. Kehinde, Anu Egbeyemi, Manvir Kaur, Collins Onyenaka, Tolulope Adebusuyi, Omonike A. Olaleye
216 [GO] 2022―Feb―26 Single-walled silicon nanotube as an exceptional candidate to eliminate SARS-CoV-2: a theoretical study Pedro Simão Sousa Mendonça, Jeziel Rodrigues dos Santos, Osmair Vital de Oliveira, José Divino dos Santos, Elson Longo
217 [GO] 2022―Feb―24 Human variation in the protein receptor ACE2 affects its binding affinity to SARS-CoV-2 in a variant-dependent manner Thiago M. Santos, Ayrton B. P. Lisboa, Wenderson Rodrigues, Helena Gomes, Jônatas Abrahão, Luiz-Eduardo Del-Bem
218 [GO] 2022―Feb―22 Efficacy of defensins as neutralizing agents against the deadly SARS-CoV-2 Varughese Deepthi, Kochupurackal P Mohanakumar, Usha Rajamma
219 [GO] 2022―Feb―16 In silico discovery of novel inhibitors from Northern African natural products database against main protease (Mpro) of SARS-CoV-2 Said Byadi, Domen Oblak, Yassine Kassmi, Karima Sadik, Mouhi Eddine Hachim, Črtomir Podlipnik, Aziz Aboulmouhajir
220 [GO] 2022―Feb―11 Anosmia (smell failure) and dysgeusia (taste distortion) in COVID-19: it is genetic Mohamed A. Hendaus
221 [GO] 2022―Feb―10 Whole genome analysis and homology modeling of SARS-CoV-2 Indian isolate reveals potent FDA approved drug choice for treating COVID-19 Periyannan Velu, Thirumalaisamy Rathinavel, Suresh Kumarasamy, Muhammad Nasir Iqbal, Hasnat Noor, Ayesha Ikram, et al. (+2)
222 [GO] 2022―Feb―08 Deciphering the immunogenic T-cell epitopes from spike protein of SARS-CoV-2 concerning the diverse population of India Sreevidya S. Devi, Vandana Kardam, Kshatresh D. Dubey, Manish Dwivedi
223 [GO] 2022―Feb―08 Accelerating the discovery of the beyond rule of five compounds that have high affinities toward SARS-CoV-2 spike RBD Abd Al-Aziz A. Abu-Saleh, Arpita Yadav, Raymond A. Poirier
224 [GO] 2022―Jan―31 Excavating phytochemicals from plants possessing antiviral activities for identifying SARS-CoV hemagglutinin-esterase inhibitors by diligent computational workflow Chirag N. Patel, Dweipayan Goswami, Dharmesh G. Jaiswal, Siddhi P. Jani, Robin M. Parmar, Rakesh M. Rawal, Himanshu A. Pandya
225 [GO] 2022―Jan―31 Exploring the role of framework mutations in enabling breadth of a cross-reactive antibody (CR3022) against the SARS-CoV-2 RBD and its variants of concern Samvedna Saini, Manusmriti Agarwal, Amartya Pradhan, Savitha Pareek, Ashish K Singh, Gagan Dhawan, et al. (+2)
226 [GO] 2022―Jan―28 In-silico investigation of some recent natural compounds for their potential use against SARS-CoV-2: a DFT, molecular docking and molecular dynamics study Taner Erdogan
227 [GO] 2022―Jan―22 An investigation for the interaction of gamma oryzanol with the Mpro of SARS-CoV-2 to combat COVID-19: DFT, molecular docking, ADME and molecular dynamics simulations Anirudh Pratap Singh Raman, Madhur Babu Singh, Vijay Kumar Vishvakarma, Pallavi Jain, Ajay Kumar, Shallu Sachdeva, et al. (+2)
228 [GO] 2022―Jan―22 Artecanin of Laurus nobilis is a novel inhibitor of SARS-CoV-2 main protease with highly desirable druglikeness Mohammed Baqur S. Al-Shuhaib, Hayder O. Hashim, Jafar M. B. Al-Shuhaib, Daniel H. Obayes
229 [GO] 2022―Jan―19 Virtual screening of natural products inspired in-house library to discover potential lead molecules against the SARS-CoV-2 main protease Aakriti Garg, Narender Goel, Nipun Abhinav, Tanmay Varma, Anushree Achari, Pinaki Bhattacharjee, et al. (+6)
230 [GO] 2022―Jan―17 Molecular docking, molecular dynamics simulation and MM-GBSA studies of the activity of glycyrrhizin relevant substructures on SARS-CoV-2 RNA-dependent-RNA polymerase Mazin A. Zamzami
231 [GO] 2022―Jan―17 Molecular modelling and structure-activity relationship of a natural derivative of o-hydroxybenzoate as a potent inhibitor of dual NSP3 and NSP12 of SARS-CoV-2: in silico study Yusuf Oloruntoyin Ayipo, Iqrar Ahmad, Yahaya Sani Najib, Sikirat Kehinde Sheu, Harun Patel, Mohd Nizam Mordi
232 [GO] 2022―Jan―11 Lead optimization, pharmacophore development and scaffold design of protein kinase CK2 inhibitors as potential COVID-19 therapeutics Siddharth Yadav, Shahzaib Ahamad, Dinesh Gupta, Puniti Mathur
233 [GO] 2022―Jan―10 Characterization of SARS-CoV-2 isolated from a patient in Iran compared to SARS-CoV-2 different variants Khadijeh Ahmadi, Mahmood Hosseinpour, Elham Rismani, Mehdi Hassaniazad, Ladan Mafakher, Hamid Reza Jahantigh, et al. (+2)
234 [GO] 2022―Jan―08 A benzimidazole scaffold as a promising inhibitor against SARS-CoV-2 Prafullya Kumar Mudi, Ayan Kumar Mahanty, Muddukrishnaiah Kotakonda, Sunnapu Prasad, Subires Bhattacharyya, Bhaskar Biswas
235 [GO] 2022―Jan―08 Molecular docking, pharmacophore modelling, MD simulation and in silico ADMET study reveals bitter cola constituents as potential inhibitors of SARS-CoV-2 main protease and RNA dependent-RNA polymerase Abimbola Peter Oluyori, Bolatito Eunice Olanipekun, Oluyomi Stephen Adeyemi, Godshelp Osas Egharevba, Abayomi Emmanuel Adegboyega, Oluwole Solomon Oladeji
236 [GO] 2022―Jan―07 Discovery of compounds inhibiting SARS-COV-2 multi-targets Santanu Sasidharan, Neellohit Sarkar, Prakash Saudagar
237 [GO] 2022―Jan―05 Identification of SARS-CoV-2 main protease inhibitors from FDA-approved drugs by artificial intelligence-supported activity prediction system Hirotsugu Komatsu, Takeshi Tanaka, Zhengmao Ye, Ken Ikeda, Takao Matsuzaki, Mayo Yasugi, Masato Hosoda
238 [GO] 2022―Jan―04 Traditional herbal compounds as candidates to inhibit the SARS-CoV-2 main protease: an in silico study Osmair Vital de Oliveira, Maria Cristina Andreazza Costa, Ricardo Marques da Costa, Rafael Giordano Viegas, Andrew S. Paluch, Márcia Miguel Castro Ferreira
239 [GO] 2022―Jan―03 Predictive modeling and therapeutic repurposing of natural compounds against the receptor-binding domain of SARS-CoV-2 Manoj Kumar Yadav, Shaban Ahmad, Khalid Raza, Sunil Kumar, Murugesh Eswaran, Mussuvir Pasha KM
240 [GO] 2021―Dez―31 In silico bioprospecting of antiviral compounds from marine fungi and mushroom for rapid development of nutraceuticals against SARS-CoV-2 Amit Kumar Srivastav, Jyoti Jaiswal, Umesh Kumar
241 [GO] 2021―Dez―28 Phytochemical rich Himalayan Rhododendron arboreum petals inhibit SARS-CoV-2 infection in vitro Maneesh Lingwan, Shagun Shagun, Falak Pahwa, Ankit Kumar, Dileep Kumar Verma, Yogesh Pant, et al. (+5)
242 [GO] 2021―Dez―22 Use of simplified models for theoretical prediction of the interactions between available antibodies and the receptor-binding domain of SARS-CoV-2 spike protein G. A. Huerta-Miranda, W. I. García-García, A. Vidal-Limon, M. Miranda-Hernández
243 [GO] 2021―Dez―21 In silico study of potential immunonutrient-based sports supplements against COVID-19 via targeting ACE2 inhibition using molecular docking and molecular dynamics simulations Ebrahim Banitalebi, Tooba Abdizadeh, Maryam Khademi Dehkordi, Elham Saghaei, Majid Mardaniyan Ghahfarrokhi
244 [GO] 2021―Dez―16 An insight into SARS-CoV-2 membrane protein interaction with spike, envelope, and nucleocapsid proteins Prateek Kumar, Amit Kumar, Neha Garg, Rajanish Giri
245 [GO] 2021―Dez―14 Elucidating the role of N440K mutation in SARS-CoV-2 spike - ACE-2 binding affinity and COVID-19 severity by virtual screening, molecular docking and dynamics approach Malathi Kullappan, Usha Mary, Jenifer M. Ambrose, Vishnu Priya Veeraraghavan, Krishna Mohan Surapaneni
246 [GO] 2021―Dez―13 In silico investigation of the interactions of certain drugs proposed for the treatment of Covid-19 with the paraoxonase-1 Zekeriya Duzgun, Birgül Vanizor Kural, Asim Orem, Ilkay Yildiz
247 [GO] 2021―Dez―08 Determining similarities of COVID-19 - lung cancer drugs and affinity binding mode analysis by graph neural network-based GEFA method Cafer Budak, Vasfiye Mençik, Veysel Gider
248 [GO] 2021―Dez―08 QSAR, molecular docking, molecular dynamics and MM-GBSA approach for identification of prospective benzotriazole-based SARS-CoV 3CL protease inhibitors Sofia D’Souza, S. Balaji, K.V. Prema
249 [GO] 2021―Dez―02 In silico screening of natural compounds to inhibit interaction of human ACE2 receptor and spike protein of SARS-CoV-2 for the prevention of COVID-19 Priyanka Sharma, Tanuja Joshi, Tushar Joshi, Shalini Mathpal, Priyanka Maiti, Mahesh Nand, et al. (+2)
250 [GO] 2021―Nov―30 A systematic drug repurposing approach to identify promising inhibitors from FDA-approved drugs against Nsp4 protein of SARS-CoV-2 Joydeep Chakraborty, Atanu Maity, Hironmoy Sarkar
251 [GO] 2021―Nov―25 In silico screening and covalent binding of phytochemicals of Ocimum sanctum against SARS-CoV-2 (COVID 19) main protease Pranab Kishor Mohapatra, Kumar Sambhav Chopdar, Ganesh Chandra Dash, Abhay Kumar Mohanty, Mukesh Kumar Raval
252 [GO] 2021―Nov―23 In silico evaluation of NO donor heterocyclic vasodilators as SARS-CoV-2 Mpro protein inhibitor Abdullah G. Al-Sehemi, Rishikesh S. Parulekar, Mehboobali Pannipara, Manzur Ali P P, Pudukulathan K. Zubaidha, Manish S. Bhatia, et al. (+2)
253 [GO] 2021―Nov―18 Docking and molecular dynamics simulation for therapeutic repurposing in small cell lung cancer (SCLC) patients infected with COVID-19 M. Shivapriya Pingali, Anirudh Singh, Vishal Singh, Amaresh Kumar Sahoo, Pritish Kumar Varadwaj, Sintu Kumar Samanta
254 [GO] 2021―Nov―16 Suramin, penciclovir, and anidulafungin exhibit potential in the treatment of COVID-19 via binding to nsp12 of SARS-CoV-2 Sanjay Kumar Dey, Manisha Saini, Chetna Dhembla, Shruti Bhatt, A. Sai Rajesh, Varnita Anand, et al. (+2)
255 [GO] 2021―Nov―12 Computational identification of potential inhibitory compounds in Indian medicinal and aromatic plant species against major pathogenicity determinants of SARS-CoV-2 Shilpa Sharma, Ashish Sharma, Dipto Bhattacharyya, Rajinder S. Chauhan
256 [GO] 2021―Nov―12 Identification and structural studies of natural inhibitors against SARS-CoV-2 viral RNA methyltransferase (NSP16) Mukesh Kumar, Anik Roy, Ravindra Singh Rawat, Amit Alok, Kishore K. R. Tetala, Nihar Ranjan Biswas, et al. (+2)
257 [GO] 2021―Nov―11 Structural screening into the recognition of a potent inhibitor against non-structural protein 16: a molecular simulation to inhibit SARS-CoV-2 infection Seyed Hamid Seyedi, Mohammad Shakib Alhagh, Mehran Ahmadizad, Noeman Ardalan, Elnaz Hosseininezhadian Koushki, Chiako Farshadfar, Barzan Amjadi
258 [GO] 2021―Nov―09 Relaxed complex scheme and molecular dynamics simulation suggests small molecule inhibitor of human TMPRSS2 for combating COVID-19 Said A. H. Vuai, Marcelina M. Ogedjo, Onoka Isaac, Mtabazi G. Sahini, Hulda S. Swai, Daniel M. Shadrack
259 [GO] 2021―Nov―05 Molecular docking and simulation studies of synthetic protease inhibitors against COVID-19: a computational study Shaimaa A. Gouhar, Zeinab A. Elshahid
260 [GO] 2021―Nov―03 Microbial based natural compounds as potential inhibitors for SARS-CoV-2 Papain-like protease (PLpro): a molecular docking and dynamic simulation study S. Rahul, Angana Sarkar
261 [GO] 2021―Nov―01 Disruption of 3CLpro protease self-association by short peptides as a potential route to broad spectrum coronavirus Karim M. ElSawy, Fahad M. Alminderej, Leo S. D. Caves
262 [GO] 2021―Okt―28 Celecoxib, Glipizide, Lapatinib, and Sitagliptin as potential suspects of aggravating SARS-CoV-2 (COVID-19) infection: a computational approach Mohamed F. AlAjmi, Md Tabish Rehman, Afzal Hussain
263 [GO] 2021―Okt―26 Physiological models to study the effect of molecular crowding on multi-drug bound proteins: insights from SARS-CoV-2 main protease B. S. Sanjeev, Dheeraj Chitara, Arumugam Madhumalar
264 [GO] 2021―Okt―26 Designing of cytotoxic T lymphocyte-based multi-epitope vaccine against SARS-CoV2: a reverse vaccinology approach Reethu Vivekanandam, Kamarajan Rajagopalan, Madesh Jeevanandam, Harsha Ganesan, Vaishnavi Jagannathan, Jackson Durairaj Selvan Christyraj, et al. (+3)
265 [GO] 2021―Okt―26 Intermodulation of gut-lung axis microbiome and the implications of biotics to combat COVID-19 Aishwarya S., Gunasekaran K., Anita Margret A.
266 [GO] 2021―Okt―22 Virtual screening and structure-based 3D pharmacophore approach to identify small-molecule inhibitors of SARS-CoV-2 Mpro Samia A. Elseginy
267 [GO] 2021―Okt―16 Therapeutic strategies for Covid-19 based on molecular docking and dynamic studies to the ACE-2 receptors, Furin, and viral spike proteins Essam S. A. E. H. Khattab, Ahmed Ragab, Mahmoud A. Abol-Ftouh, Ahmed A. Elhenawy
268 [GO] 2021―Okt―16 Identifying the natural compound Catechin from tropical mangrove plants as a potential lead candidate against 3CLpro from SARS-CoV-2: An integrated in silico approach Rajat Kumar Jha, Rameez Jabeer Khan, A. Parthiban, Ekampreet Singh, Monika Jain, Gizachew Muluneh Amera, et al. (+6)
269 [GO] 2021―Okt―14 Mutational profile confers increased stability of SARS-CoV-2 spike protein in Brazilian isolates Felipe Rocha da Silva Santos, Marcela Santiago Pacheco de Azevedo, Monica Bielavsky, Hernan Hermes Monteiro da Costa, Daniela Gomes Ribeiro, Gleidson Guedes do Nascimento, et al. (+4)
270 [GO] 2021―Okt―14 Identification of SARS-CoV-2 RNA dependent RNA polymerase inhibitors using pharmacophore modelling, molecular docking and molecular dynamics simulation approaches Hemlata Pundir, Tanuja Joshi, Manish Pant, Sunaullah Bhat, Jyoti Pandey, Subhash Chandra, Sushma Tamta
271 [GO] 2021―Okt―13 In silico identification of novel benzophenone-coumarin derivatives as SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) inhibitors Shashank M. Patil, Reshma Mary Martiz, Ramith Ramu, Prithvi S. Shirahatti, Ashwini Prakash, Jagadeep Chandra S, V. Lakshmi Ranganatha
272 [GO] 2021―Sep―30 Identification of potent inhibitors against transmembrane serine protease 2 for developing therapeutics against SARS-CoV-2 Abdulla Al Mamun, Farjana Akter, Maksud Khan, Sayeda Samina Ahmed, Md. Giash Uddin, Nabila Tabassum Tasfia, et al. (+4)
273 [GO] 2021―Sep―27 Anti-HIV and anti-HCV small molecule protease inhibitors in-silico repurposing against SARS-CoV-2 Mpro for the treatment of COVID-19 Armiya Sultan, Rafat Ali, Romana Ishrat, Sher Ali
274 [GO] 2021―Sep―27 Pomegranate peel polyphenols prophylaxis against SARS-CoV-2 main protease by in-silico docking and molecular dynamics study Madhulekha Rakshit, Sunita Muduli, Prem Prakash Srivastav, Sabyashachi Mishra
275 [GO] 2021―Sep―22 In silico and in vitro assays reveal potential inhibitors against 3CLpro main protease of SARS-CoV-2 Eldhose Iype, Jisha Pillai U, Indresh Kumar, Silvia V. Gaastra-Nedea, Ramachandran Subramanian, Ranendra Narayan Saha, Mainak Dutta
276 [GO] 2021―Sep―20 Discovery of potential SARS-CoV 3CL protease inhibitors from approved antiviral drugs using: virtual screening, molecular docking, pharmacophore mapping evaluation and dynamics simulation Ismail Daoud, Fouzia Mesli, Nadjib Melkemi, Said Ghalem, Toufik Salah
277 [GO] 2021―Sep―17 Arjunetin as a promising drug candidate against SARS-CoV-2: molecular dynamics simulation studies Gandarvakottai Senthilkumar Arumugam, Asmita Sen, Swati S. Dash, Kartik Mitra, Mukesh Doble, Gopalan Rajaraman, Sathyanarayana N. Gummadi
278 [GO] 2021―Sep―16 In silico approach to design a multi-epitopic vaccine candidate targeting the non-mutational immunogenic regions in envelope protein and surface glycoprotein of SARS-CoV-2 M. Susithra Priyadarshni, S. Isaac Kirubakaran, M. C. Harish
279 [GO] 2021―Sep―14 Drug repositioning against COVID-19: a first line treatment Nousheen Bibi, Ayesha Farid, Sana Gul, Johar Ali, Farhat Amin, Umesh Kalthiya, Ted Hupp
280 [GO] 2021―Sep―13 SARS-COV-2 Mpro conformational changes induced by covalently bound ligands Glaucio Monteiro Ferreira, Thales Kronenberger, Arun Kumar Tonduru, Rosario Dominguez Crespo Hirata, Mario Hiroyuki Hirata, Antti Poso
281 [GO] 2021―Sep―13 Finding a prospective dual-target drug for the treatment of coronavirus disease by theoretical study Karim Mahnam, Zahra Ghobadi
282 [GO] 2021―Sep―13 Interaction of the renin inhibitor aliskiren with the SARS-CoV-2 main protease: a molecular docking study Gérard Vergoten, Christian Bailly
283 [GO] 2021―Sep―08 Understanding the molecular interaction of SARS-CoV-2 spike mutants with ACE2 (angiotensin converting enzyme 2) Erman Salih Istifli, Paulo A. Netz, Arzuhan Sihoglu Tepe, Cengiz Sarikurkcu, Bektas Tepe
284 [GO] 2021―Sep―06 Featuring ACE2 binding SARS-CoV and SARS-CoV-2 through a conserved evolutionary pattern of amino acid residues Patrícia P. D. Carvalho, Nelson A. Alves
285 [GO] 2021―Sep―06 In silico prediction of natural compounds as potential multi-target inhibitors of structural proteins of SARS-CoV-2 Jyoti Rani, Anasuya Bhargav, Faez Iqbal Khan, Srinivasan Ramachandran, Dakun Lai, Urmi Bajpai
286 [GO] 2021―Sep―02 Discovery of novel inhibitors of SARS-CoV-2 main protease Lei Zheng, Yanmei Chen, Jingxiao Bao, Liping He, Suzhen Dong, Yifei Qi, John Z. H. Zhang
287 [GO] 2021―Aug―31 Covid-19 rapid test by combining a Random Forest-based web system and blood tests Valter Augusto de Freitas Barbosa, Juliana Carneiro Gomes, Maíra Araújo de Santana, Clarisse Lins de Lima, Raquel Bezerra Calado, Cláudio Roberto Bertoldo Júnior, et al. (+6)
288 [GO] 2021―Aug―31 Myxobacterial depsipeptide chondramides interrupt SARS-CoV-2 entry by targeting its broad, cell tropic spike protein Rey Arturo Fernandez, Mark Tristan Quimque, Kin Israel Notarte, Joe Anthony Manzano, Delfin Yñigo Pilapil, Von Novi de Leon, et al. (+6)
289 [GO] 2021―Aug―30 Ebselen suitably interacts with the potential SARS-CoV-2 targets: an in-silico approach Chandan Sarkar, Mohnad Abdalla, Milon Mondal, Abul Bashar Ripon Khalipha, Nasir Ali
290 [GO] 2021―Aug―28 Discovering potential inhibitors against SARS-CoV-2 by targeting Nsp13 Helicase Rajat Nandi, Deep Bhowmik, Rakesh Srivastava, Amresh Prakash, Diwakar Kumar
291 [GO] 2021―Aug―28 In silico screening of FDA approved drugs against ACE2 receptor: potential therapeutics to inhibit the entry of SARS-CoV-2 to human cells Selvaraj Ayyamperumal, Dhananjay Jade, Vyshnavi Tallapaneni, M. J. N. Chandrasekar, M. J. Nanjan
292 [GO] 2021―Aug―27 MD simulation and MM/PBSA identifies phytochemicals as bifunctional inhibitors of SARS-CoV-2 Monica Sharma, Jai Krishna Mahto, Preeti Dhaka, Neetu Neetu, Shailly Tomar, Pravindra Kumar
293 [GO] 2021―Aug―25 Inhibition of multiple SARS-CoV-2 proteins by an antiviral biomolecule, seselin from Aegle marmelos deciphered using molecular docking analysis Ramanathan Nivetha, Sreeramulu Bhuvaragavan, Thirunavukkarasu Muthu Kumar, Karuppasamy Ramanathan, Sundaram Janarthanan
294 [GO] 2021―Aug―25 Strategic analyses to identify key structural features of antiviral/antimalarial compounds for their binding interactions with 3CLpro, PLpro and RdRp of SARS-CoV-2: in silico molecular docking and dynamic simulation studies Ashish M. Dhote, Vikas R. Patil, Deepak K. Lokwani, Nikhil D. Amnerkar, Vinod G. Ugale, Nitin B. Charbe, et al. (+2)
295 [GO] 2021―Aug―24 In silico study on spice-derived antiviral phytochemicals against SARS-CoV-2 TMPRSS2 target Pradeep Kumar Yadav, Amit Jaiswal, Rajiv Kumar Singh
296 [GO] 2021―Aug―23 In silico screening of Pueraria tuberosa (PTY-2) for targeting COVID-19 by countering dual targets Mpro and TMPRSS2 Priya Shree, Priyanka Mishra, Prateek Kumar, Harsh Pandey, Rajanish Giri, Radha Chaube, et al. (+2)
297 [GO] 2021―Aug―23 Venetoclax: a promising repurposed drug against SARS-CoV-2 main protease Suvankar Ghosh, Debojit Bhattacherjee, Priyadarshi Satpati, Krishna Pada Bhabak
298 [GO] 2021―Aug―20 Vitamin D3 and its hydroxyderivatives as promising drugs against COVID-19: a computational study Yuwei Song, Shariq Qayyum, Rory A. Greer, Radomir M. Slominski, Chander Raman, Andrzej T. Slominski, Yuhua Song
299 [GO] 2021―Aug―18 Molecular dynamics simulation, 3D-pharmacophore and scaffold hopping analysis in the design of multi-target drugs to inhibit potential targets of COVID-19 Neda Fayyazi, Tahereh Mostashari-Rad, Jahan B. Ghasemi, Mehran Mirabzadeh Ardakani, Farzad Kobarfard
300 [GO] 2021―Aug―16 Computational study for identifying promising therapeutic agents of hydroxychloroquine analogues against SARS-CoV-2 D. S. N. B. K. Prasanth, Manikanta Murahari, Vivek Chandramohan, Chakravarthi Guntupalli, Lakshmana Rao Atmakuri
301 [GO] 2021―Aug―11 Designing Self-Inhibitory fusion peptide analogous to viral spike protein against novel severe acute respiratory syndrome (SARS-CoV-2) Indra Singh, Shalini Singh, Krishna Kumar Ojha, Neetu Singh Yadav
302 [GO] 2021―Aug―09 Polypharmacology of some medicinal plant metabolites against SARS-CoV-2 and host targets: Molecular dynamics evaluation of NSP9 RNA binding protein Suritra Bandyopadhyay, Omobolanle Abimbola Abiodun, Blessing Chinweotito Ogboo, Adeola Tawakalitu Kola-Mustapha, Emmanuel Ifeanyi Attah, Lawrence Edemhanria, et al. (+3)
303 [GO] 2021―Aug―09 Quantitative structure-activity relationships, molecular docking and molecular dynamics simulations reveal drug repurposing candidates as potent SARS-CoV-2 main protease inhibitors Anacleto Silva de Souza, Robson Francisco de Souza, Cristiane Rodrigues Guzzo
304 [GO] 2021―Aug―06 Deleterious single nucleotide polymorphisms (SNPs) of human IFNAR2 gene facilitate COVID-19 severity in patients: a comprehensive in silico approach Shamima Akter, Arpita Singha Roy, Mahafujul Islam Quadery Tonmoy, Md Sajedul Islam
305 [GO] 2021―Aug―04 Flavan-based phytoconstituents inhibit Mpro, a SARS-COV-2 molecular target, in silico Soham Mukherjee, Deepika Sharma, Ajay Kumar Sharma, Shreya Jaiswal, Nancy Sharma, Sangkha Borah, Gurjot Kaur
306 [GO] 2021―Aug―02 Evolving ribonucleocapsid assembly/packaging signals in the genomes of the human and animal coronaviruses: targeting, transmission and evolution Vladimir R. Chechetkin, Vasily V. Lobzin
307 [GO] 2021―Aug―02 In silico analysis of marine natural product from sponge (Clathria Sp.) for their activity as inhibitor of SARS-CoV-2 Main Protease Dwi Syah Fitra Ramadhan, Fatmasari Siharis, Syawal Abdurrahman, Muhammad Isrul, Taufik Muhammad Fakih
308 [GO] 2021―Jul―30 In-silico study on viability of MXenes in suppressing the coronavirus infection and distribution Ebrahim Ghasemy, Ahmad Miri Jahromi, Mohammad Khedri, Pegah Zandi, Reza Maleki, Lobat Tayebi
309 [GO] 2021―Jul―30 Protein degradation: a novel computational approach to design protein degrader probes for main protease of SARS-CoV-2 Muhammed Shaheer, Ravi Singh, M. Elizabeth Sobhia
310 [GO] 2021―Jul―29 One microsecond MD simulations of the SARS-CoV-2 main protease and hydroxychloroquine complex reveal the intricate nature of binding Prateek Kumar, Taniya Bhardwaj, Ankur Kumar, Neha Garg, Rajanish Giri
311 [GO] 2021―Jul―28 Combined molecular docking and dynamics simulations studies of natural compounds as potent inhibitors against SARS-CoV-2 main protease Mebarka Ouassaf, Salah Belaidi, Samir Chtita, Touhami Lanez, Faizan Abul Qais, Hashmi Md Amiruddin
312 [GO] 2021―Jul―28 Remdesivir analogs against SARS-CoV-2 RNA-dependent RNA polymerase  Sinthyia Ahmed, Rumana Mahtarin, Md. Shamiul Islam, Susmita Das, Abdulla Al Mamun, Sayeda Samina Ahmed, Md Ackas Ali
313 [GO] 2021―Jul―19 Computational studies on phylogeny and drug designing using molecular simulations for COVID-19 Faisal Nabi, Owais Ahmad, Yawar Ali Khan, Anas Nabi, Hashmi Md Amiruddin, Faizan Abul Qais, et al. (+4)
314 [GO] 2021―Jul―19 Identification of potential phytochemicals from Citrus Limon against main protease of SARS-CoV-2: molecular docking, molecular dynamic simulations and quantum computations Jishan Khan, Shahenur Alam Sakib, Shafi Mahmud, Zidan Khan, Mohammad Nazmul Islam, Mahfuz Ahmed Sakib, et al. (+2)
315 [GO] 2021―Jul―14 Dietary factors and SARS-CoV-2 contagion: in silico studies on modulation of viral and host proteins by spice actives Kottapalli Srividya, Snober S. Mir, Saravanamuthu Thiyagarajan, Aamir Nazir
316 [GO] 2021―Jul―13 Design, synthesis, and molecular dynamics simulation studies of quinoline derivatives as protease inhibitors against SARS-CoV-2 Vishal K. Singh, Himani Chaurasia, Priyanka Kumari, Anup Som, Richa Mishra, Ritika Srivastava, et al. (+3)
317 [GO] 2021―Jul―13 Emetine, a potent alkaloid for the treatment of SARS-CoV-2 targeting papain-like protease and non-structural proteins: pharmacokinetics, molecular docking and dynamic studies Mejdi Snoussi, Alaeddine Redissi, Amor Mosbah, Vincenzo De Feo, Mohd Adnan, Kaïss Aouadi, et al. (+4)
318 [GO] 2021―Jul―10 Prophylactic and therapeutic potential of selected immunomodulatory agents from Ayurveda against coronaviruses amidst the current formidable scenario: an in silico analysis Anchal Trivedi, Rumana Ahmad, Sahabjada Siddiqui, Aparna Misra, Mohsin Ali Khan, Aditi Srivastava, et al. (+10)
319 [GO] 2021―Jul―07 Comparative analysis of SARS-CoV-2 envelope viroporin mutations from COVID-19 deceased and surviving patients revealed implications on its ion-channel activities and correlation with patient mortality Tayyeba Rizwan, Akansha Kothidar, Himanshu Meghwani, Vaibhav Sharma, Rahul Shobhawat, Rajpal Saini, et al. (+7)
320 [GO] 2021―Jul―07 The molecular dynamics of possible inhibitors for SARS-CoV-2 Amir H. Irani, D. A. Steyn-Ross, Moira L. Steyn-Ross, Logan Voss, Jamie Sleigh
321 [GO] 2021―Jul―06 Plant derived active compounds as potential anti SARS-CoV-2 agents: an in-silico study Dharmendra Kashyap, Shweta Jakhmola, Deeksha Tiwari, Rajesh Kumar, N. S. Hari Narayana Moorthy, Manivannan Elangovan, et al. (+2)
322 [GO] 2021―Jun―29 Study of potentiality of dexamethasone and its derivatives against Covid-19 Debanjan Mitra, Manish Paul, Hrudayanath Thatoi, Pradeep K. Das Mohapatra
323 [GO] 2021―Jun―29 In silico screening of phytopolyphenolics for the identification of bioactive compounds as novel protease inhibitors effective against SARS-CoV-2 Mithun Rudrapal, Abdul Rashid Issahaku, Clement Agoni, Atul R. Bendale, Akhil Nagar, Mahmoud E. S. Soliman, Deepak Lokwani
324 [GO] 2021―Jun―22 Integrated docking and enhanced sampling-based selection of repurposing drugs for SARS-CoV-2 by targeting host dependent factors Amit Kumawat, Sadanandam Namsani, Debabrata Pramanik, Sudip Roy, Jayant K. Singh
325 [GO] 2021―Jun―21 Screening of potential bio-molecules from Moringa olifera against SARS-CoV-2 main protease using computational approaches Shalini Mathpal, Priyanka Sharma, Tushar Joshi, Tanuja Joshi, Veena Pande, Subhash Chandra
326 [GO] 2021―Jun―21 Inhibitory activity of marine sponge metabolites on SARS-CoV-2 RNA dependent polymerase: virtual screening and molecular dynamics simulation Hani S. H. Mohammed Ali, Hisham N. Altayb, Ahmad Firoz, Ahmed Atef Mohamed Bayoumi, Abdelfatteh El Omri, Kamel Chaieb
327 [GO] 2021―Jun―21 Computational study of novel inhibitory molecule, 1-(4-((2S,3S)-3-amino-2-hydroxy-4-phenylbutyl)piperazin-1-yl)-3-phenylurea, with high potential to competitively block ATP binding to the RNA dependent RNA polymerase of SARS-CoV-2 virus Prem Prakash Sharma, Sumit Kumar, Sukrit Srivastava, Mitul Srivastava, Babban Jee, Nikolay Yu. Gorobets, et al. (+6)
328 [GO] 2021―Jun―14 Elucidation of the inhibitory activity of plant-derived SARS-CoV inhibitors and their potential as SARS-CoV-2 inhibitors Martiniano Bello, Md. Kamrul Hasan
329 [GO] 2021―Jun―02 Chemical system biology approach to identify multi-targeting FDA inhibitors for treating COVID-19 and associated health complications Biswajit Naik, Venkata Satish Kumar Mattaparthi, Nidhi Gupta, Rupal Ojha, Pundarikaksha Das, Satyendra Singh, et al. (+2)
330 [GO] 2021―Jun―01 Computational analysis of protein stability and allosteric interaction networks in distinct conformational forms of the SARS-CoV-2 spike D614G mutant: reconciling functional mechanisms through allosteric model of spike regulation Gennady M. Verkhivker, Steve Agajanian, Deniz Oztas, Grace Gupta
331 [GO] 2021―Mai―27 Engineering a multi epitope vaccine against SARS-CoV-2 by exploiting its non structural and structural proteins Vikrant Singh Rajput, Ritika Sharma, Anchala Kumari, Nidhi Vyas, Vijay Prajapati, Abhinav Grover
332 [GO] 2021―Mai―26 A ‘deep dive’ into the SARS-Cov-2 polymerase assembly: identifying novel allosteric sites and analyzing the hydrogen bond networks and correlated dynamics Khaled Barakat, Marawan Ahmed, Yasser Tabana, Minwoo Ha
333 [GO] 2021―Mai―25 Virtual screening of quinoline derived library for SARS-COV-2 targeting viral entry and replication Anju Anju, Shubhra Chaturvedi, Vishakha Chaudhary, Pradeep Pant, Firasat Hussain, Anil Kumar Mishra
334 [GO] 2021―Mai―25 How to face COVID-19: proposed treatments based on remdesivir and hydroxychloroquine in the presence of zinc sulfate. Docking/DFT/POM structural analysis Taibi Ben Hadda, Malika Berredjem, Faisal A. Almalki, Vesna Rastija, Joazaizulfazli Jamalis, Talha Bin Emran, et al. (+4)
335 [GO] 2021―Mai―24 Binding mode characterization of 13b in the monomeric and dimeric states of SARS-CoV-2 main protease using molecular dynamics simulations Anita Kumari, Lovika Mittal, Mitul Srivastava, Shailendra Asthana
336 [GO] 2021―Mai―21 Proposition of a new allosteric binding site for potential SARS-CoV-2 3CL protease inhibitors by utilizing molecular dynamics simulations and ensemble docking Jurica Novak, Hrvoje Rimac, Shivananda Kandagalla, Prateek Pathak, Vladislav Naumovich, Maria Grishina, Vladimir Potemkin
337 [GO] 2021―Mai―20 Marine algal antagonists targeting 3CL protease and spike glycoprotein of SARS-CoV-2: a computational approach for anti-COVID-19 drug discovery Malaisamy Arunkumar, Sathaiah Gunaseelan, Manikka Kubendran Aravind, Verma Mohankumar, Patra Anupam, Muniyasamy Harikrishnan, et al. (+3)
338 [GO] 2021―Mai―17 Can virus-virus interactions impact the dynamics of the covid-19 pandemic? Mohamed A. Hendaus, Fatima A. Jomha
339 [GO] 2021―Mai―17 COVID-19 vector-based vaccine causing thrombosis Mohamed A. Hendaus, Fatima A. Jomha
340 [GO] 2021―Mai―17 Computational basis of SARS-CoV 2 main protease inhibition: an insight from molecular dynamics simulation based findings Pramod Avti, Arushi Chauhan, Nishant Shekhar, Manisha Prajapat, Phulen Sarma, Hardeep Kaur, et al. (+5)
341 [GO] 2021―Mai―17 A large-scale computational screen identifies strong potential inhibitors for disrupting SARS-CoV-2 S-protein and human ACE2 interaction Adarsh Singh, Riddhiman Dhar
342 [GO] 2021―Mai―14 Repurposing of the herbal formulations: molecular docking and molecular dynamics simulation studies to validate the efficacy of phytocompounds against SARS-CoV-2 proteins Chinmayi Joshi, Armi Chaudhari, Chaitanya Joshi, Madhvi Joshi, Snehal Bagatharia
343 [GO] 2021―Mai―14 Target SARS-CoV-2: theoretical exploration on clinical suitability of certain drugs Sk. Md Nayeem, E. Mohammed Sohail, N. V. Srihari, P. Indira, M. Srinivasa Reddy
344 [GO] 2021―Mai―10 Medicinal plant compounds as promising inhibitors of coronavirus (COVID-19) main protease: an in silico study Navid Jamali, Ehsan Heidari Soureshjani, Gholam-Reza Mobini, Mohammad Samare-Najaf, Cain C. T. Clark, Javad Saffari-Chaleshtori
345 [GO] 2021―Mai―10 A higher flexibility at the SARS-CoV-2 main protease active site compared to SARS-CoV and its potentialities for new inhibitor virtual screening targeting multi-conformers Rafael E. O. Rocha, Elton J. F. Chaves, Pedro H. C. Fischer, Leon S. C. Costa, Igor Barden Grillo, Luiz E. G. da Cruz, et al. (+9)
346 [GO] 2021―Mai―06 Quantum biochemistry, molecular docking, and dynamics simulation revealed synthetic peptides induced conformational changes affecting the topology of the catalytic site of SARS-CoV-2 main protease Jackson L. Amaral, Jose T. A. Oliveira, Francisco E. S. Lopes, Cleverson D. T. Freitas, Valder N. Freire, Leonardo V. Abreu, Pedro F. N. Souza
347 [GO] 2021―Mai―06 Antivirals virtual screening to SARS-CoV-2 non-structural proteins Vinicius S. Nunes, Diego F. S. Paschoal, Luiz Antônio S. Costa, Hélio F. Dos Santos
348 [GO] 2021―Mai―06 Mechanistic insights into the inhibitory activity of FDA approved ivermectin against SARS-CoV-2: old drug with new implications Urooj Qureshi, Sonia Mir, Sehrish Naz, Mohammad Nur-e-Alam, Sarfaraz Ahmed, Zaheer Ul-Haq
349 [GO] 2021―Mai―03 In silico identification and validation of triarylchromones as potential inhibitor against main protease of severe acute respiratory syndrome coronavirus 2 Vaishali Chandel, Garima Tripathi, Seema A. Nayar, Brijesh Rathi, Abhijeet Kumar, Dhruv Kumar
350 [GO] 2021―Mai―02 In a search for potential drug candidates for combating COVID-19: computational study revealed salvianolic acid B as a potential therapeutic targeting 3CLpro and spike proteins Ayman Abo Elmaaty, Khaled M. Darwish, Muhammad Khattab, Sameh S. Elhady, Mohammed Salah, Mohammed I. A. Hamed, et al. (+2)
351 [GO] 2021―Apr―28 Letter to the Editor: COVID-19 utilization of ACE-2 receptor to enter the host cell Mohamed A. Hendaus
352 [GO] 2021―Apr―28 Cameroonian medicinal plants as potential candidates of SARS-CoV-2 inhibitors Romuald Tematio Fouedjou, Samir Chtita, Mohamed Bakhouch, Salah Belaidi, Mebarka Ouassaf, Loris Alvine Djoumbissie, et al. (+2)
353 [GO] 2021―Apr―26 Combined use of the hepatitis C drugs and amentoflavone could interfere with binding of the spike glycoprotein of SARS-CoV-2 to ACE2: the results of a molecular simulation study Kateryna V. Miroshnychenko, Anna V. Shestopalova
354 [GO] 2021―Apr―21 The in silico mechanism of hVKOR interaction with acetaminophen and its metabolite, as well as N-acetyl cysteine: caution on application in COVID-19 patients S. Ali Hashemi, Armita Kyani, S. Zahra Bathaie
355 [GO] 2021―Apr―13 Inhibition of SARS-CoV-2 main protease: a repurposing study that targets the dimer interface of the protein Hanife Pekel, Metehan Ilter, Ozge Sensoy
356 [GO] 2021―Apr―10 Elucidation of the inhibitory activity of ivermectin with host nuclear importin α and several SARS-CoV-2 targets Martiniano Bello
357 [GO] 2021―Apr―07 Identification of doxorubicin as a potential therapeutic against SARS-CoV-2 (COVID-19) protease: a molecular docking and dynamics simulation studies Qazi Mohammad Sajid Jamal, Ali H. Alharbi, Varish Ahmad
358 [GO] 2021―Apr―02 In silico characterization of mutations circulating in SARS-CoV-2 structural proteins Neha Periwal, Shravan B. Rathod, Ranjan Pal, Priya Sharma, Lata Nebhnani, Ravi P. Barnwal, et al. (+3)
359 [GO] 2021―Mrz―31 Design and synthesis of novel phe-phe hydroxyethylene derivatives as potential coronavirus main protease inhibitors Zahra Khorsandi, Maral Afshinpour, Fatemeh Molaei, Rafee Habib Askandar, Fariba Keshavarzipour, Maryam Abbasi, Hojjat Sadeghi-Aliabadi
360 [GO] 2021―Mrz―25 Isatin-based virtual high throughput screening, molecular docking, DFT, QM/MM, MD and MM-PBSA study of novel inhibitors of SARS-CoV-2 main protease Venkatramanan Varadharajan, Gokulakrishnan Sivasundari Arumugam, Sethupathi Shanmugam
361 [GO] 2021―Mrz―24 In silico screening of therapeutic potentials from Strychnos nux-vomica against the dimeric main protease (Mpro) structure of SARS-CoV-2 Birendra Kumar, P. Parasuraman, Thirupathihalli Pandurangappa Krishna Murthy, Manikanta Murahari, Vivek Chandramohan
362 [GO] 2021―Mrz―24 A computational study on active constituents of Habb-ul-aas and Tabasheer as inhibitors of SARS-CoV-2 main protease Shariq Shamsi, Hina Anjum, Mohd Shahbaaz, Mohd Shahnawaz Khan, Farid S. Ataya, Alya Alamri, et al. (+7)
363 [GO] 2021―Mrz―22 Cyanobacterial natural products as sources for antiviral drug discovery against COVID-19 Samaneh Jafari Porzani, Ozcan Konur, Bahareh Nowruzi
364 [GO] 2021―Mrz―22 On the search for COVID-19 therapeutics: identification of potential SARS-CoV-2 main protease inhibitors by virtual screening, pharmacophore modeling and molecular dynamics Afnan Hassan, Reem K. Arafa
365 [GO] 2021―Mrz―22 Phylogenic analysis of coronavirus genome and molecular studies on potential anti-COVID-19 agents from selected FDA-approved drugs Ahmed A. Ishola, Kayode E. Adewole, Habibu Tijjani, Suliat I. Abdulai, Nnaemeka T. Asogwa
366 [GO] 2021―Mrz―22 Evaluation of the effects of chlorhexidine and several flavonoids as antiviral purposes on SARS-CoV-2 main protease: molecular docking, molecular dynamics simulation studies Gizem Tatar, Merve Salmanli, Yakup Dogru, Tamer Tuzuner
367 [GO] 2021―Mrz―22 Repurposing of anticancer phytochemicals for identifying potential fusion inhibitor for SARS-CoV-2 using molecular docking and molecular dynamics (MD) simulations Chirag N. Patel, Dweipayan Goswami, Prasanth Kumar Sivakumar, Himanshu A. Pandya
368 [GO] 2021―Mrz―18 Antiretroviral drug activity and potential for pre-exposure prophylaxis against COVID-19 and HIV infection Dennis C. Copertino, Bruno C. Casado Lima, Rodrigo R. R. Duarte, Timothy R. Powell, Christopher E. Ormsby, Timothy Wilkin, et al. (+3)
369 [GO] 2021―Mrz―15 Potentiality of Moringa oleifera against SARS-CoV-2: identified by a rational computer aided drug design method Debanjan Sen, Samhita Bhaumik, Pradip Debnath, Sudhan Debnath
370 [GO] 2021―Mrz―12 Potential inhibitors of angiotensin converting enzyme 2 receptor of COVID-19 by Corchorus olitorius Linn using docking, molecular dynamics, conceptual DFT investigation and pharmacophore mapping Fouzia Mesli, Meriem Ghalem, Ismail Daoud, Said Ghalem
371 [GO] 2021―Mrz―10 In silico drug designing for COVID-19: an approach of high-throughput virtual screening, molecular, and essential dynamics simulations Rakesh Kumar, Rahul Kumar, Pranay Tanwar
372 [GO] 2021―Mrz―10 Black tea bioactives as inhibitors of multiple targets of SARS-CoV-2 (3CLpro, PLpro and RdRp): a virtual screening and molecular dynamic simulation study Madhurjya Gogoi, Meghali Borkotoky, Sangeeta Borchetia, Pritom Chowdhury, Saurav Mahanta, Anoop Kumar Barooah
373 [GO] 2021―Mrz―10 A rational design of a multi-epitope vaccine against SARS-CoV-2 which accounts for the glycan shield of the spike glycoprotein William R. Martin, Feixiong Cheng
374 [GO] 2021―Mrz―09 An in-silico approach to identify the potential hot spots in SARS-CoV-2 spike RBD to block the interaction with ACE2 receptor Antony Stalin, Ding Lin, Balakrishnan Senthamarai Kannan, Yue Feng, Yanjing Wang, Wei Zhao, et al. (+3)
375 [GO] 2021―Mrz―08 Flavonoids as potential therapeutics against novel coronavirus disease-2019 (nCOVID-19) Gourav Rakshit, Pankaj Dagur, Swaha Satpathy, Arjun Patra, Alok Jain, Manik Ghosh
376 [GO] 2021―Mrz―08 Structure-based virtual screening, molecular dynamics and binding affinity calculations of some potential phytocompounds against SARS-CoV-2 Shiv Rakesh Naik, Prashant Bharadwaj, Nadia Dingelstad, Subha Kalyaanamoorthy, Subhash C Mandal, Aravindhan Ganesan, et al. (+2)
377 [GO] 2021―Mrz―08 Structural insight into the binding interactions of NTPs and nucleotide analogues to RNA dependent RNA polymerase of SARS-CoV-2 Shruti Koulgi, Vinod Jani, Mallikarjunachari Uppuladinne V N, Uddhavesh Sonavane, Rajendra Joshi
378 [GO] 2021―Mrz―08 Finding potent inhibitors against SARS-CoV-2 main protease through virtual screening, ADMET, and molecular dynamics simulation studies Rajarshi Roy, Md Fulbabu Sk, Nisha Amarnath Jonniya, Sayan Poddar, Parimal Kar
379 [GO] 2021―Mrz―08 Binding and inhibitory effect of ravidasvir on 3CLpro of SARS-CoV-2: a molecular docking, molecular dynamics and MM/PBSA approach Krishnendu Bera
380 [GO] 2021―Mrz―05 Metadynamics-based enhanced sampling protocol for virtual screening: case study for 3CLpro protein for SARS-CoV-2 Sadanandam Namsani, Debabrata Pramanik, Mohd Aamir Khan, Sudip Roy, Jayant Kumar Singh
381 [GO] 2021―Mrz―01 A potential peptide inhibitor of SARS-CoV-2 S and human ACE2 complex Grijesh Jaiswal, Shivani Yaduvanshi, Veerendra Kumar
382 [GO] 2021―Feb―27 Targeting allosteric pockets of SARS-CoV-2 main protease Mpro Zahoor Ahmad Bhat, Dheeraj Chitara, Jawed Iqbal, B. S. Sanjeev, Arumugam Madhumalar
383 [GO] 2021―Feb―24 4-acetamido-3-nitrobenzoic acid - structural, quantum chemical studies, ADMET and molecular docking studies of SARS-CoV2 R. R. Arun Renganathan, M. K. Hema, C. S. Karthik, Sandhya Rani, M. Nethaji, H.S Jayanth, et al. (+3)
384 [GO] 2021―Feb―23 Structural stability predictions and molecular dynamics simulations of RBD and HR1 mutations associated with SARS-CoV-2 spike glycoprotein Shahzaib Ahamad, Kanipakam Hema, Dinesh Gupta
385 [GO] 2021―Feb―23 Investigation of the inhibitory activity of some dietary bioactive flavonoids against SARS-CoV-2 using molecular dynamics simulations and MM-PBSA calculations Jibin K. Varughese, K. L. Joseph Libin, K. S. Sindhu, A. V. Rosily, T. G. Abi
386 [GO] 2021―Feb―22 Identification of the binding interactions of some novel antiviral compounds against Nsp1 protein from SARS-CoV-2 (COVID-19) through high throughput screening Nilkanta Chowdhury, Angshuman Bagchi
387 [GO] 2021―Feb―22 In silico evaluation of isatin-based derivatives with RNA-dependent RNA polymerase of the novel coronavirus SARS-CoV-2 Rajesh Kumar M., Daniel A. Gideon, Richard Mariadasse, Vijay Nirusimhan, Sherlin Rosita A., Jesu Castin Edward, et al. (+2)
388 [GO] 2021―Feb―19 Metabolomic profiling of three Araucaria species, and their possible potential role against COVID-19 Seham S. El-Hawary, Mohamed A. Rabeh, Mohamed A. El Raey, Essam M. Abd El-Kadder, Mansor Sobeh, Usama Ramadan Abdelmohsen, et al. (+5)
389 [GO] 2021―Feb―19 In silico prediction of SARS-CoV-2 main protease and polymerase inhibitors: 3D-Pharmacophore modelling Mona Mosayebnia, Atefeh Hajiagha Bozorgi, Maliheh Rezaeianpour, Farzad Kobarfard
390 [GO] 2021―Feb―18 Repurposing drugs and identification of inhibitors of integral proteins (spike protein and main protease) of SARS-CoV-2 F. O. Shode, A. S. K. Idowu, O. J. Uhomoibhi, S. Sabiu
391 [GO] 2021―Feb―18 Whole proteome screening and identification of potential epitopes of SARS-CoV-2 for vaccine design-an immunoinformatic, molecular docking and molecular dynamics simulation accelerated robust strategy Md. Muzahid Ahmed Ezaj, Md. Junaid, Yeasmin Akter, Afsana Nahrin, Aysha Siddika, Syeda Samira Afrose, et al. (+4)
392 [GO] 2021―Feb―18 In silico identification and validation of natural antiviral compounds as potential inhibitors of SARS-CoV-2 methyltransferase Anshuman Chandra, Meenakshi Chaudhary, Imteyaz Qamar, Nagendra Singh, Vikrant Nain
393 [GO] 2021―Feb―18 Anti-HIV-drug and phyto-flavonoid combination against SARS-CoV-2: a molecular docking-simulation base assessment Shasank S. Swain, Satya R. Singh, Alaka Sahoo, Tahziba Hussain, Sanghamitra Pati
394 [GO] 2021―Feb―17 Structural genetics of circulating variants affecting the SARS-CoV-2 spike/human ACE2 complex Francesco Ortuso, Daniele Mercatelli, Pietro Hiram Guzzi, Federico Manuel Giorgi
395 [GO] 2021―Feb―14 Artificially expanded genetic information systems (AEGISs) as potent inhibitors of the RNA-dependent RNA polymerase of the SARS-CoV-2 N. R. Jena, Suyash Pant, Hemant Kumar Srivastava
396 [GO] 2021―Feb―11 Targeting the N-terminal domain of the RNA-binding protein of the SARS-CoV-2 with high affinity natural compounds to abrogate the protein-RNA interaction: a amolecular dynamics study Sohail Khan, Zahid Hussain, Muhammad Safdar, Abbas Khan, Dong-Qing Wei
397 [GO] 2021―Feb―02 Flavonol morin targets host ACE2, IMP-α, PARP-1 and viral proteins of SARS-CoV-2, SARS-CoV and MERS-CoV critical for infection and survival: a computational analysis Anamika Gupta, Rumana Ahmad, Sahabjada Siddiqui, Kusum Yadav, Aditi Srivastava, Anchal Trivedi, et al. (+4)
398 [GO] 2021―Feb―02 Impact of dimerization and N3 binding on molecular dynamics of SARS-CoV and SARS-CoV-2 main proteases Mustafa Tekpinar, Ahmet Yildirim
399 [GO] 2021―Jan―29 Applying high throughput and comprehensive immunoinformatics approaches to design a trivalent subunit vaccine for induction of immune response against emerging human coronaviruses SARS-CoV, MERS-CoV and SARS-CoV-2 Abolfazl Rahmani, Masoud Baee, Kiarash Saleki, Saead Moradi, Hamid Reza Nouri
400 [GO] 2021―Jan―28 Structural similarity-based prediction of host factors associated with SARS-CoV-2 infection and pathogenesis Ritudhwaj Tiwari, Anurag R. Mishra, Advika Gupta, Debasis Nayak
401 [GO] 2021―Jan―25 Molecular basis for the repurposing of histamine H2-receptor antagonist to treat COVID-19 Ahmed A. Ishola, Tanuja Joshi, Suliat I. Abdulai, Habibu Tijjani, Hemlata Pundir, Subhash Chandra
402 [GO] 2021―Jan―25 Immunomodulatory and anti-cytokine therapeutic potential of curcumin and its derivatives for treating COVID-19 - a computational modeling Hasnat Noor, Ayesha Ikram, Thirumalaisamy Rathinavel, Suresh Kumarasamy, Muhammad Nasir Iqbal, Zohaib Bashir
403 [GO] 2021―Jan―25 RNA dependent RNA polymerase (RdRp) as a drug target for SARS-CoV2 Avinash Mishra, Anurag S. Rathore
404 [GO] 2021―Jan―25 Exploring potential inhibitor of SARS-CoV2 replicase from FDA approved drugs using insilico drug discovery methods Anshuman Chandra, Vaishali Gurjar, Mohammad Z. Ahmed, Ali S. Alqahtani, Imteyaz Qamar, Nagendra Singh
405 [GO] 2021―Jan―22 In silico evaluation of lapachol derivatives binding to the Nsp9 of SARS-CoV-2 Nilson Nicolau Junior, Igor Andrade Santos, Bruno Amaral Meireles, Mariana Sant’Anna Pereira Nicolau, Igor Rodrigues Lapa, Renato Santana Aguiar, et al. (+2)
406 [GO] 2021―Jan―21 ADOPT: automatic deep learning and optimization-based approach for detection of novel coronavirus COVID-19 disease using X-ray images Gaurav Dhiman, Victor Chang, Krishna Kant Singh, Achyut Shankar
407 [GO] 2021―Jan―21 Insight into molecular characteristics of SARS-CoV-2 spike protein following D614G point mutation, a molecular dynamics study Mohammad Mahmoudi Gomari, Neda Rostami, Hossein Omidi-Ardali, Seyed Shahriar Arab
408 [GO] 2021―Jan―21 In silico study indicates antimalarials as direct inhibitors of SARS-CoV-2-RNA dependent RNA polymerase Pawan Kumar Doharey, Vishal Singh, Mallikarjuna Rao Gedda, Amaresh Kumar Sahoo, Pritish Kumar Varadwaj, Bechan Sharma
409 [GO] 2021―Jan―18 Withanolides from Withania somnifera as an immunity booster and their therapeutic options against COVID-19 Pukar Khanal, Rupesh Chikhale, Yadu Nandan Dey, Ismail Pasha, Sharad Chand, Nilambari Gurav, et al. (+3)
410 [GO] 2021―Jan―18 Identification of 1,2,3-triazole-phthalimide derivatives as potential drugs against COVID-19: a virtual screening, docking and molecular dynamic study Vanderlan Nogueira Holanda, Elton Marlon de Araújo Lima, Welson Vicente da Silva, Rafael Trindade Maia, Rafael de Lima Medeiros, Arabinda Ghosh, et al. (+2)
411 [GO] 2021―Jan―18 Molecular docking and simulation studies of natural compounds of Vitex negundo L. against papain-like protease (PLpro) of SARS CoV-2 (coronavirus) to conquer the pandemic situation in the world Debasis Mitra, Devvret Verma, Bhaswatimayee Mahakur, Anshul Kamboj, Rakesh Srivastava, Sugam Gupta, et al. (+7)
412 [GO] 2021―Jan―18 An in silico analysis of Ibuprofen enantiomers in high concentrations of sodium chloride with SARS-CoV-2 main protease C. M. Clemente, M. I. Freiberger, S. Ravetti, D. M. Beltramo, A. G. Garro
413 [GO] 2021―Jan―15 Enfuvirtide, an HIV-1 fusion inhibitor peptide, can act as a potent SARS-CoV-2 fusion inhibitor: an in silico drug repurposing study Khadijeh Ahmadi, Alireza Farasat, Mosayeb Rostamian, Behrooz Johari, Hamid Madanchi
414 [GO] 2021―Jan―15 Prospecting for Cressa cretica to treat COVID-19 via in silico molecular docking models of the SARS-CoV-2 Sapan Shah, Dinesh Chaple, Sumit Arora, Subhash Yende, Chetan Mehta, Usha Nayak
415 [GO] 2021―Jan―13 Predictive medicinal metabolites from Momordica dioica against comorbidity related proteins of SARS-CoV-2 infections Chavan Sakshi, A. Harikrishnan, Selvakumar Jayaraman, Ahana Roy Choudhury, V. Veena
416 [GO] 2021―Jan―13 ACE2-derived peptides interact with the RBD domain of SARS-CoV-2 spike glycoprotein, disrupting the interaction with the human ACE2 receptor Pedro F. N. Souza, Jackson L. Amaral, Leandro P. Bezerra, Francisco E. S. Lopes, Valder N. Freire, Jose T. A. Oliveira, Cleverson D. T. Freitas
417 [GO] 2021―Jan―09 Identification of potential SARS-CoV-2 Mpro inhibitors integrating molecular docking and water thermodynamics M. Elizabeth Sobhia, Ketan Ghosh, Srikanth Sivangula, Siva Kumar, Harmanpreet Singh
418 [GO] 2021―Jan―09 Searching for potential drugs against SARS-CoV-2 through virtual screening on several molecular targets Joyce S. F. D. Almeida, Fernanda D. Botelho, Felipe R. de Souza, Marcelo C. dos Santos, Arlan da Silva Goncalves, Rodrigo L. B. Rodrigues, et al. (+14)
419 [GO] 2021―Jan―06 In silico design of multi-epitope-based peptide vaccine against SARS-CoV-2 using its spike protein Debarghya Mitra, Janmejay Pandey, Alok Jain, Shiv Swaroop
420 [GO] 2021―Jan―05 Molecular mechanism of inhibition of COVID-19 main protease by β-adrenoceptor agonists and adenosine deaminase inhibitors using in silico methods Pushyaraga P. Venugopal, Debashree Chakraborty
421 [GO] 2021―Jan―05 Virtual screening of curcumin and its analogs against the spike surface glycoprotein of SARS-CoV-2 and SARS-CoV Ashish Patel, Malathi Rajendran, Ashish Shah, Harnisha Patel, Suresh B. Pakala, Prashanthi Karyala
422 [GO] 2020―Dez―31 Virtual repurposing of ursodeoxycholate and chenodeoxycholate as lead candidates against SARS-Cov2-Envelope protein: A molecular dynamics investigation Reena Yadav, Chinmayee Choudhury, Yashwant Kumar, Alka Bhatia
423 [GO] 2020―Dez―29 In silico analysis of phytochemicals as potential inhibitors of proteases involved in SARS-CoV-2 infection Palaniyandi Umadevi, Subramanian Manivannan, Abdulkabeer Muhammed Fayad, Sreekumar Shelvy
424 [GO] 2020―Dez―28 Small molecule stabilization of non-native protein-protein interactions of SARS-CoV-2 N protein as a mechanism of action against COVID-19 Julián F. Fernández, Martín J. Lavecchia
425 [GO] 2020―Dez―27 Prediction of potential inhibitors against SARS-CoV-2 endoribonuclease: RNA immunity sensing Nihad A. M. Al-Rashedi, Murad G. Munahi, Laith AH ALObaidi
426 [GO] 2020―Dez―27 Design and in silico study of the novel coumarin derivatives against SARS-CoV-2 main enzymes Mücahit Özdemir, Baybars Köksoy, Deniz Ceyhan, Koray Sayın, Erol Erçağ, Mustafa Bulut, Bahattin Yalçın
427 [GO] 2020―Dez―27 Dual inhibition of SARS-CoV-2 spike and main protease through a repurposed drug, rutin Anchala Kumari, Vikrant Singh Rajput, Priya Nagpal, Himanshi Kukrety, Sonam Grover, Abhinav Grover
428 [GO] 2020―Dez―23 Structure and dynamics of membrane protein in SARS-CoV-2 Rumana Mahtarin, Shafiqul Islam, Md. Jahirul Islam, M Obayed Ullah, Md Ackas Ali, Mohammad A. Halim
429 [GO] 2020―Dez―17 Comparative molecular dynamics study of the receptor-binding domains in SARS-CoV-2 and SARS-CoV and the effects of mutations on the binding affinity Shokouh Rezaei, Yahya Sefidbakht, Vuk Uskoković
430 [GO] 2020―Dez―15 Multitarget in silico studies of Ocimum menthiifolium, family Lamiaceae against SARS-CoV-2 supported by molecular dynamics simulation Amgad Albohy, Eman Maher Zahran, Usama Ramadan Abdelmohsen, M. Alaraby Salem, Tarfah Al-Warhi, Mohammad M. Al-Sanea, et al. (+5)
431 [GO] 2020―Dez―12 Anisotine and amarogentin as promising inhibitory candidates against SARS-CoV-2 proteins: a computational investigation Pallab Kar, Vijay Kumar, Balachandar Vellingiri, Arnab Sen, Nishika Jaishee, Akash Anandraj, et al. (+8)
432 [GO] 2020―Dez―11 Emerging role of artificial intelligence in therapeutics for COVID-19: a systematic review Karanvir Kaushal, Phulan Sarma, S. V. Rana, Bikash Medhi, Manisha Naithani
433 [GO] 2020―Dez―11 Biflavonoids from Rhus s쳭anea as probable natural inhibitors against SARS-CoV-2: a molecular docking and molecular dynamics approach Kiran Lokhande, Neelu Nawani, Swamy K. Venkateswara, Sarika Pawar
434 [GO] 2020―Dez―10 In vitro antimicrobial, physicochemical, pharmacokinetics and molecular docking studies of benzoyl uridine esters against SARS-CoV-2 main protease Mohammed Mahbubul Matin, Monir Uzzaman, Shagir Ahammad Chowdhury, Md. Mosharef Hossain Bhuiyan
435 [GO] 2020―Dez―10 Sensing the interactions between carbohydrate-binding agents and N-linked glycans of SARS-CoV-2 spike glycoprotein using molecular docking and simulation studies Kiran Bharat Lokhande, Girish R. Apte, Ashish Shrivastava, Ashutosh Singh, Jayanta K. Pal, Rajesh Kumar Gupta
436 [GO] 2020―Dez―09 Virtual screening of phytoconstituents from miracle herb nigella sativa targeting nucleocapsid protein and papain-like protease of SARS-CoV-2 for COVID-19 treatment Sahabjada Siddiqui, Shivbrat Upadhyay, Rumana Ahmad, Anamika Gupta, Aditi Srivastava, Anchal Trivedi, et al. (+4)
437 [GO] 2020―Nov―30 Combination of QSAR, molecular docking, molecular dynamic simulation and MM-PBSA: analogues of lopinavir and favipiravir as potential drug candidates against COVID-19 Md. Oliullah Rafi, Gourab Bhattacharje, Khattab Al-Khafaji, Tugba Taskin-Tok, Md. Almujaddade Alfasane, Amit Kumar Das, et al. (+2)
438 [GO] 2020―Nov―30 Nitric oxide boosters as defensive agents against COVID-19 infection: an opinion Jan Mohammad Mir, Ram Charitra Maurya
439 [GO] 2020―Nov―30 Computational guided identification of novel potent inhibitors of N-terminal domain of nucleocapsid protein of severe acute respiratory syndrome coronavirus 2 Poonam Dhankhar, Vikram Dalal, Vishakha Singh, Shailly Tomar, Pravindra Kumar
440 [GO] 2020―Nov―30 Evaluation of traditional ayurvedic Kadha for prevention and management of the novel Coronavirus (SARS-CoV-2) using in silico approach Dharmendra Kumar Maurya, Deepak Sharma
441 [GO] 2020―Nov―30 Synthetic flavonoids as potential antiviral agents against SARS-CoV-2 main protease Farwa Batool, Ehsan Ullah Mughal, Komal Zia, Amina Sadiq, Nafeesa Naeem, Asif Javid, et al. (+2)
442 [GO] 2020―Nov―30 Design of a multi-epitope-based vaccine targeting M-protein of SARS-CoV2: an immunoinformatics approach Vijaya Sai Ayyagari, Venkateswarulu T. C., Abraham Peele K., Krupanidhi Srirama
443 [GO] 2020―Nov―28 Exploring nature’s bounty: identification of Withania somnifera as a promising source of therapeutic agents against COVID-19 by virtual screening and in silico evaluation Aditi Srivastava, Sahabjada Siddiqui, Rumana Ahmad, Sudhir Mehrotra, Bilal Ahmad, A. N. Srivastava
444 [GO] 2020―Nov―28 Multiple epitope-based vaccine prediction against SARS-CoV-2 spike glycoprotein Preeti Rana Sirohi, Jyoti Gupta, Pallavi Somvanshi, Vijay Kumar Prajapati, Abhinav Grover
445 [GO] 2020―Nov―24 Computational gene expression profiling in the exploration of biomarkers, non-coding functional RNAs and drug perturbagens for COVID-19 S. Aishwarya, K. Gunasekaran, A. Anita Margret
446 [GO] 2020―Nov―24 Molecular dynamics simulation perception study of the binding affinity performance for main protease of SARS-CoV-2 Satya Narayan Sahu, Biswajit Mishra, Rojalin Sahu, Subrat Kumar Pattanayak
447 [GO] 2020―Nov―23 Cordycepin: a bioactive metabolite of Cordyceps militaris and polyadenylation inhibitor with therapeutic potential against COVID-19 Akalesh Kumar Verma
448 [GO] 2020―Nov―23 In silico screening predicts common cold drug Dextromethorphan along with Prednisolone and Dexamethasone can be effective against novel Coronavirus disease (COVID-19) Indrani Sarkar, Arnab Sen
449 [GO] 2020―Nov―23 Targeting SARS-CoV-2 main protease: structure based virtual screening, in silico ADMET studies and molecular dynamics simulation for identification of potential inhibitors Ankit Uniyal, Manoj Kumar Mahapatra, Vinod Tiwari, Rajat Sandhir, Rajnish Kumar
450 [GO] 2020―Nov―20 Virtual screening and molecular simulation study of natural products database for lead identification of novel coronavirus main protease inhibitors Nancy Tripathi, Bharat Goel, Nivedita Bhardwaj, Bharat Sahu, Hemant Kumar, Shreyans K. Jain
451 [GO] 2020―Nov―19 Structure-based identification of potential SARS-CoV-2 main protease inhibitors Shama Khan, Zeynab Fakhar, Afzal Hussain, Aijaz Ahmad, Deeba Shamim Jairajpuri, Mohamed F. Alajmi, Md. Imtaiyaz Hassan
452 [GO] 2020―Nov―17 Computational investigation for identification of potential phytochemicals and antiviral drugs as potential inhibitors for RNA-dependent RNA polymerase of COVID-19 Jitender Singh, Deepti Malik, Ashvinder Raina
453 [GO] 2020―Nov―17 Computational investigation of binding of chloroquinone and hydroxychloroquinone against PLPro of SARS-CoV-2 Dhaval Patel, Mohd Athar, P. C Jha
454 [GO] 2020―Nov―17 Determination of potential inhibitors based on isatin derivatives against SARS-CoV-2 main protease (mpro): a molecular docking, molecular dynamics and structure-activity relationship studies Vishnu Nayak Badavath, Akhil Kumar, Pralok K. Samanta, Siddhartha Maji, Anik Das, Galia Blum, et al. (+2)
455 [GO] 2020―Nov―17 Inhibitory potential of repurposed drugs against the SARS-CoV-2 main protease: a computational-aided approach Adewale Oluwaseun Fadaka, Raphael Taiwo Aruleba, Nicole Remaliah Samantha Sibuyi, Ashwil Klein, Abram Madimabe Madiehe, Mervin Meyer
456 [GO] 2020―Nov―17 In silico screening and molecular dynamics of phytochemicals from Indian cuisine against SARS-CoV-2 MPro Mala Rajendran, Sudeep Roy, Keerthana Ravichandran, Bagdevi Mishra, Deepak K. Gupta, Subash Nagarajan, et al. (+2)
457 [GO] 2020―Nov―13 Identification of natural inhibitors against prime targets of SARS-CoV-2 using molecular docking, molecular dynamics simulation and MM-PBSA approaches Abhilasha Sharma, Jaykant Vora, Dhaval Patel, Sonam Sinha, Prakash C. Jha, Neeta Shrivastava
458 [GO] 2020―Nov―12 In-silico drug repurposing for targeting SARS-CoV-2 main protease (Mpro) Shilpa Sharma, Shashank Deep
459 [GO] 2020―Nov―12 Reprofiling of approved drugs against SARS-CoV-2 main protease: an in-silico study Prateek Kumar, Taniya Bhardwaj, Ankur Kumar, Bhuvaneshwari R. Gehi, Shivani K. Kapuganti, Neha Garg, et al. (+2)
460 [GO] 2020―Nov―11 Nanobodies: an unexplored opportunity to combat COVID-19 Sayeh Ezzikouri, Jalal Nourlil, Kyoko Tsukiyama-Kohara, Michinori Kohara, Hicham El Ossmani, Marc P. Windisch, Soumaya Benjelloun
461 [GO] 2020―Nov―09 Multi-epitope vaccine against SARS-CoV-2 applying immunoinformatics and molecular dynamics simulation approaches Samayaditya Singh, Insaf Ahmed Qureshi
462 [GO] 2020―Nov―06 Computationally validated SARS-CoV-2 CTL and HTL Multi-Patch vaccines, designed by reverse epitomics approach, show potential to cover large ethnically distributed human population worldwide Sukrit Srivastava, Sonia Verma, Mohit Kamthania, Deepa Agarwal, Ajay Kumar Saxena, Michael Kolbe, et al. (+7)
463 [GO] 2020―Nov―06 SARS-CoV-2 mutations and where to find them: an in silico perspective of structural changes and antigenicity of the spike protein Ricardo Lemes Gonçalves, Túlio César Rodrigues Leite, Bruna de Paula Dias, Camila Carla da Silva Caetano, Ana Clara Gomes de Souza, Ubiratan da Silva Batista, et al. (+4)
464 [GO] 2020―Nov―06 Identification and characterization of novel RdRp and Nsp15 inhibitors for SARS-COV2 using computational approach Sagar Barage, A. Karthic, Rohit Bavi, Neetin Desai, Raj Kumar, Vikas Kumar, Keun Woo Lee
465 [GO] 2020―Nov―05 SARS-CoV-2 Mpro inhibitors: identification of anti-SARS-CoV-2 Mpro compounds from FDA approved drugs Shiv Bharadwaj, Esam Ibraheem Azhar, Mohammad Amjad Kamal, Leena Hussein Bajrai, Amit Dubey, Kanupriya Jha, et al. (+3)
466 [GO] 2020―Nov―05 Traditional medicinal plants against replication, maturation and transmission targets of SARS-CoV-2: computational investigation Priya Mondal, Jagadish Natesh, Abdul Ajees Abdul Salam, Saravanamuthu Thiyagarajan, Syed Musthapa Meeran
467 [GO] 2020―Nov―04 Pathway enrichment analysis of virus-host interactome and prioritization of novel compounds targeting the spike glycoprotein receptor binding domain-human angiotensin-converting enzyme 2 interface to combat SARS-CoV-2 Pavan Gollapalli, Sharath B. S, Hrvoje Rimac, Prakash Patil, Suchetha Kumari Nalilu, Shivanandha Kandagalla, Praveenkumar Shetty
468 [GO] 2020―Nov―04 Identification of natural inhibitors against Mpro of SARS-CoV-2 by molecular docking, molecular dynamics simulation, and MM/PBSA methods Priyanka Sharma, Tushar Joshi, Shalini Mathpal, Tanuja Joshi, Hemlata Pundir, Subhash Chandra, Sushma Tamta
469 [GO] 2020―Nov―03 Targeting the initiation and termination codons of SARS-CoV-2 spike protein as possible therapy against COVID-19: the role of novel harpagide 5-O-β-D-glucopyranoside from Clerodendrum volubile P Beauv. (Labiatae) Ochuko L. Erukainure, Olubunmi Atolani, Aliyu Muhammad, Sanusi B. Katsayal, Osadolor O. Ebhuoma, Collins U. Ibeji, M. Ahmed Mesaik
470 [GO] 2020―Nov―03 DFT and docking studies of designed conjugates of noscapines & repurposing drugs: promising inhibitors of main protease of SARS-CoV-2 and falcipan-2 Ajay Kumar, Durgesh Kumar, Ravinder Kumar, Prashant Singh, Ramesh Chandra, Kamlesh Kumari
471 [GO] 2020―Nov―03 Targeting SARS-CoV-2 nucleocapsid oligomerization: Insights from molecular docking and molecular dynamics simulations Shahzaib Ahamad, Dinesh Gupta, Vijay Kumar
472 [GO] 2020―Nov―03 Emerging of composition variations of SARS-CoV-2 spike protein and human ACE2 contribute to the level of infection: in silico approaches Norah Ali AlGhamdi, Hind Saleh Alsuwat, J. Francis Borgio, Sayed AbdulAzeez
473 [GO] 2020―Nov―02 An in-silico analysis of ivermectin interaction with potential SARS-CoV-2 targets and host nuclear importin α Faizul Azam, Ismail M. Taban, Eltayeb E. M. Eid, Muzaffar Iqbal, Ozair Alam, Shamshir Khan, et al. (+4)
474 [GO] 2020―Okt―29 Uncaria tomentosa (cat’s claw): a promising herbal medicine against SARS-CoV-2/ACE-2 junction and SARS-CoV-2 spike protein based on molecular modeling Andres F. Yepes-Pérez, Oscar Herrera-Calderon, Jorge Quintero-Saumeth
475 [GO] 2020―Okt―28 Binding mechanism and structural insights into the identified protein target of COVID-19 and importin-α with in-vitro effective drug ivermectin Parth Sarthi Sen Gupta, Satyaranjan Biswal, Saroj Kumar Panda, Abhik Kumar Ray, Malay Kumar Rana
476 [GO] 2020―Okt―28 In silico analysis of the interactions of certain flavonoids with the receptor-binding domain of 2019 novel coronavirus and cellular proteases and their pharmacokinetic properties Erman Salih Istifli, Paulo A. Netz, Arzuhan Sihoglu Tepe, Mehmet Tahir Husunet, Cengiz Sarikurkcu, Bektas Tepe
477 [GO] 2020―Okt―28 Deciphering underlying mechanism of Sars-CoV-2 infection in humans and revealing the therapeutic potential of bioactive constituents from Nigella sativa to combat COVID19: in-silico study Ruchi Jakhmola Mani, Nikita Sehgal, Nitu Dogra, Shikha Saxena, Deepshikha Pande Katare
478 [GO] 2020―Okt―27 Secondary metabolites from spice and herbs as potential multitarget inhibitors of SARS-CoV-2 proteins Saurabh Gupta, Vishal Singh, Pritish Kumar Varadwaj, Navajeet Chakravartty, A. V. S. Krishna Mohan Katta, Sivarama Prasad Lekkala, et al. (+4)
479 [GO] 2020―Okt―26 High-throughput virtual screening of drug databanks for potential inhibitors of SARS-CoV-2 spike glycoprotein Ibrahim E. Awad, Abd Al-Aziz A. Abu-Saleh, Sweta Sharma, Arpita Yadav, Raymond A. Poirier
480 [GO] 2020―Okt―26 Natural phyto, compounds as possible noncovalent inhibitors against SARS-CoV2 protease: computational approach Joyce Oloaigbe Ogidigo, Emmanuel A. Iwuchukwu, Collins U. Ibeji, Okiemute Okpalefe, Mahmoud E. S. Soliman
481 [GO] 2020―Okt―23 Caffeine and caffeine-containing pharmaceuticals as promising inhibitors for 3-chymotrypsin-like protease of SARS-CoV-2 Amin O. Elzupir
482 [GO] 2020―Okt―23 A multi-stage virtual screening of FDA-approved drugs reveals potential inhibitors of SARS-CoV-2 main protease Yasmine M. Mandour, Darius P. Zlotos, M. Alaraby Salem
483 [GO] 2020―Okt―22 Screening of phytochemicals as potent inhibitor of 3-chymotrypsin and papain-like proteases of SARS-CoV2: an in silico approach to combat COVID-19 Ananta Swargiary, Shafi Mahmud, Md. Abu Saleh
484 [GO] 2020―Okt―22 Prevention of SARS-CoV-2 cell entry: insight from in silico interaction of drug-like alkaloids with spike glycoprotein, human ACE2, and TMPRSS2 Gideon A. Gyebi, Adegbenro P. Adegunloye, Ibrahim M. Ibrahim, Oludare M. Ogunyemi, Saheed O. Afolabi, Olalekan B. Ogunro
485 [GO] 2020―Okt―21 Targeting the 3CLpro and RdRp of SARS-CoV-2 with phytochemicals from medicinal plants of the Andean Region: molecular docking and molecular dynamics simulations Francisco Mosquera-Yuqui, Nicolas Lopez-Guerra, Eduardo A. Moncayo-Palacio
486 [GO] 2020―Okt―20 Potential therapeutic effect of turmeric contents against SARS-CoV-2 compared with experimental COVID-19 therapies: in silico study Mustafa Emirik
487 [GO] 2020―Okt―19 A computational and bioinformatic analysis of ACE2: an elucidation of its dual role in COVID-19 pathology and finding its associated partners as potential therapeutic targets Abeedha Tu-Allah Khan, Zumama Khalid, Hafsa Zahid, Muhammad Abrar Yousaf, Abdul Rauf Shakoori
488 [GO] 2020―Okt―19 Antiviral activity of traditional medicinal plants from Ayurveda against SARS-CoV-2 infection Vimal K. Maurya, Swatantra Kumar, Madan L. B. Bhatt, Shailendra K. Saxena
489 [GO] 2020―Okt―19 Structural basis for the inhibition of SARS-CoV2 main protease by Indian medicinal plant-derived antiviral compounds Konda Mani Saravanan, Haiping Zhang, Renganathan Senthil, Kevin Kumar Vijayakumar, Vignesh Sounderrajan, Yanjie Wei, Harshavardhan Shakila
490 [GO] 2020―Okt―16 From COVID-19 to clot: the involvement of the complement system Mohamed A. Hendaus, Fatima A. Jomha
491 [GO] 2020―Okt―13 Cysteine focused covalent inhibitors against the main protease of SARS-CoV-2 Archi Sundar Paul, Rajib Islam, Md Rimon Parves, Abdulla Al Mamun, Imrul Shahriar, Md Imran Hossain, et al. (+3)
492 [GO] 2020―Okt―10 Molecular modeling study of tectoquinone and acteoside from Tectona grandis linn: a new SARS-CoV-2 main protease inhibitor against COVID-19 Anoop Kallingal, Varun Thachan Kundil, Aravind Ayyolath, Abraham Peele Karlapudi, Tomy Muringayil Joseph, Jayadevi Variyar E.
493 [GO] 2020―Okt―08 Finding potent inhibitors for COVID-19 main protease (Mpro): an in silico approach using SARS-CoV-3CL protease inhibitors for combating CORONA Mohit Motiwale, Neetu Singh Yadav, Sushil Kumar, Tushar Kushwaha, Gourav Choudhir, Supriya Sharma, Pradeep Kumar Singour
494 [GO] 2020―Okt―08 Molecular dynamics analysis predicts ritonavir and naloxegol strongly block the SARS-CoV-2 spike protein-hACE2 binding Milad Bagheri, Ahmadreza Niavarani
495 [GO] 2020―Okt―07 In silico exploration of small-molecule α-helix mimetics as inhibitors of SARS-COV-2 attachment to ACE2 Mohammed Hakmi, E L Mehdi Bouricha, Jihane Akachar, Badreddine Lmimouni, Jaouad El Harti, Lahcen Belyamani, Azeddine Ibrahimi
496 [GO] 2020―Okt―05 Structural analysis, virtual screening and molecular simulation to identify potential inhibitors targeting 2'-O-ribose methyltransferase of SARS-CoV-2 coronavirus Yuanyuan Jiang, Lanxin Liu, Morenci Manning, Madison Bonahoom, Aaron Lotvola, Zhe Yang, Zeng-Quan Yang
497 [GO] 2020―Sep―28 Pharmacophore based virtual screening, molecular docking, molecular dynamics and MM-GBSA approach for identification of prospective SARS-CoV-2 inhibitor from natural product databases Banoth Karan Kumar, Kondapalli Venkata Gowri Chandra Sekhar, Rupal Ojha, Vijay Kumar Prajapati, Aravinda Pai, Sankaranarayanan Murugesan
498 [GO] 2020―Sep―24 Repurposing of the approved small molecule drugs in order to inhibit SARS-CoV-2 S protein and human ACE2 interaction through virtual screening approaches Hourieh Kalhor, Solmaz Sadeghi, Hoda Abolhasani, Reyhaneh Kalhor, Hamzeh Rahimi
499 [GO] 2020―Sep―23 Repurposing drugs for treatment of SARS-CoV-2 infection: computational design insights into mechanisms of action Shubhangi Kandwal, Darren Fayne
500 [GO] 2020―Sep―23 Identification of destabilizing SNPs in SARS-CoV2-ACE2 protein and spike glycoprotein: implications for virus entry mechanisms Zoya Khalid, Hammad Naveed
501 [GO] 2020―Sep―22 The potential role of procyanidin as a therapeutic agent against SARS-CoV-2: a text mining, molecular docking and molecular dynamics simulation approach Nikhil Maroli, Balu Bhasuran, Jeyakumar Natarajan, Ponmalai Kolandaivel
502 [GO] 2020―Sep―19 Identification of potential inhibitors of SARS-CoV-2 main protease and spike receptor from 10 important spices through structure-based virtual screening and molecular dynamic study Debanjan Sen, Pradip Debnath, Bimal Debnath, Samhita Bhaumik, Sudhan Debnath
503 [GO] 2020―Sep―19 A computational approach to drug repurposing against SARS-CoV-2 RNA dependent RNA polymerase (RdRp) Giovanni Ribaudo, Alberto Ongaro, Erika Oselladore, Giuseppe Zagotto, Maurizio Memo, Alessandra Gianoncelli
504 [GO] 2020―Sep―19 Household pets and SARS-CoV2 transmissibility in the light of the ACE2 intrinsic disorder status Vladimir N. Uversky, Fatma Elrashdy, Abdullah Aljadawi, Elrashdy M. Redwan
505 [GO] 2020―Sep―17 A dynamic simulation study of FDA drug from zinc database against COVID-19 main protease receptor Shalini Mathpal, Tushar Joshi, Priyanka Sharma, Tanuja Joshi, Hemlata Pundir, Veena Pande, Subhash Chandra
506 [GO] 2020―Sep―17 In silico investigation of spice molecules as potent inhibitor of SARS-CoV-2 Janmejaya Rout, Bikash Chandra Swain, Umakanta Tripathy
507 [GO] 2020―Sep―16 Molecular basis of the potential interaction of SARS-CoV-2 spike protein to CD147 in COVID-19 associated-lymphopenia Mohamed A. Helal, Shaimaa Shouman, Ahmad Abdelwaly, Ahmed O. Elmehrath, Mohamed Essawy, Shireen M. Sayed, et al. (+2)
508 [GO] 2020―Sep―16 Targeting SARS-CoV-2 Nsp12/Nsp8 interaction interface with approved and investigational drugs: an in silico structure-based approach Ozal Mutlu, Osman Mutluhan Ugurel, Emrah Sariyer, Oguz Ata, Tugba Gul Inci, Erennur Ugurel, et al. (+2)
509 [GO] 2020―Sep―15 Naltrexone a potential therapeutic candidate for COVID-19 Abhinav Choubey, Budheswar Dehury, Sunil Kumar, Bikash Medhi, Prosenjit Mondal
510 [GO] 2020―Sep―14 Computational insight of dexamethasone against potential targets of SARS-CoV-2 Adewale Oluwaseun Fadaka, Nicole Remaliah Samantha Sibuyi, Abram Madimabe Madiehe, Mervin Meyer
511 [GO] 2020―Sep―14 Potential protease inhibitors and their combinations to block SARS-CoV-2 Chandran S. Abhinand, Achuthsankar S. Nair, Anand Krishnamurthy, Oommen V. Oommen, Perumana R. Sudhakaran
512 [GO] 2020―Sep―11 Synthesis of exfoliated multilayer graphene and its putative interactions with SARS-CoV-2 virus investigated through computational studies Bhargav Raval, Amit Kumar Srivastav, Sanjeev K. Gupta, Umesh Kumar, S. K. Mahapatra, P. N. Gajjar, I. Banerjee
513 [GO] 2020―Sep―10 SARS-CoV Mpro inhibitory activity of aromatic disulfide compounds: QSAR model Andrey A. Toropov, Alla P. Toropova, Aleksandar M. Veselinović, Danuta Leszczynska, Jerzy Leszczynski
514 [GO] 2020―Sep―10 Virtual screening of approved clinic drugs with main protease (3CLpro) reveals potential inhibitory effects on SARS-CoV-2 Qiang Wang, Ying Zhao, Xiaojia Chen, An Hong
515 [GO] 2020―Sep―10 Exploring structural dynamics of the MERS-CoV receptor DPP4 and mutant DPP4 receptors Ahmed L. Alaofi
516 [GO] 2020―Sep―09 Ribonucleocapsid assembly/packaging signals in the genomes of the coronaviruses SARS-CoV and SARS-CoV-2: detection, comparison and implications for therapeutic targeting Vladimir R. Chechetkin, Vasily V. Lobzin
517 [GO] 2020―Sep―08 Screening of plant-based natural compounds as a potential COVID-19 main protease inhibitor: an in silico docking and molecular dynamics simulation approach Ranabir Majumder, Mahitosh Mandal
518 [GO] 2020―Sep―08 In-silico screening of plant-derived antivirals against main protease, 3CLpro and endoribonuclease, NSP15 proteins of SARS-CoV-2 Aniket Sharma, Shubham Goyal, Arvind Kumar Yadav, Pawan Kumar, Lovely Gupta
519 [GO] 2020―Sep―08 Molecular docking, validation, dynamics simulations, and pharmacokinetic prediction of natural compounds against the SARS-CoV-2 main-protease Shivanika C, Deepak Kumar S., Venkataraghavan Ragunathan, Pawan Tiwari, Sumitha A., Brindha Devi P
520 [GO] 2020―Sep―08 Drug similarity and structure-based screening of medicinal compounds to target macrodomain-I from SARS-CoV-2 to rescue the host immune system: a molecular dynamics study Zainib Babar, Mazhar Khan, Mubeen Zahra, Munazza Anwar, Kashif Noor, Huma Farooque Hashmi, et al. (+5)
521 [GO] 2020―Sep―04 Identification of promising antiviral drug candidates against non-structural protein 15 (NSP15) from SARS-CoV-2: an in silico assisted drug-repurposing study Rameez Jabeer Khan, Rajat Kumar Jha, Ekampreet Singh, Monika Jain, Gizachew Muluneh Amera, Rashmi Prabha Singh, et al. (+2)
522 [GO] 2020―Sep―02 Pharmacoinformatics and hypothetical studies on allicin, curcumin, and gingerol as potential candidates against COVID-19-associated proteases Babatunde Joseph Oso, Akinwunmi Oluwaseun Adeoye, Ige Francis Olaoye
523 [GO] 2020―Sep―02 Proposing a fungal metabolite-flaviolin as a potential inhibitor of 3CLpro of novel coronavirus SARS-CoV-2 identified using docking and molecular dynamics Priyashi Rao, Arpit Shukla, Paritosh Parmar, Rakesh M. Rawal, Baldev V. Patel, Meenu Saraf, Dweipayan Goswami
524 [GO] 2020―Sep―02 Repurposing simeprevir, calpain inhibitor IV and a cathepsin F inhibitor against SARS-CoV-2 and insights into their interactions with Mpro Abhithaj J, Dileep Francis, Sharanya C.S., Arun K.G., Sadasivan C., E. Jayadevi Variyar
525 [GO] 2020―Sep―02 Potential inhibitors of SARS-cov-2 RNA dependent RNA polymerase protein: molecular docking, molecular dynamics simulations and MM-PBSA analyses Zouhair Elkarhat, Hicham Charoute, Lamiae Elkhattabi, Abdelhamid Barakat, Hassan Rouba
526 [GO] 2020―Aug―27 Targeting COVID-19 (SARS-CoV-2) main protease through active phytochemicals of ayurvedic medicinal plants - Withania somnifera (Ashwagandha), Tinospora cordifolia (Giloy) and Ocimum sanctum (Tulsi) - a molecular docking study Priya Shree, Priyanka Mishra, Chandrabose Selvaraj, Sanjeev Kumar Singh, Radha Chaube, Neha Garg, Yamini Bhusan Tripathi
527 [GO] 2020―Aug―27 In silico screening of hundred phytocompounds of ten medicinal plants as potential inhibitors of nucleocapsid phosphoprotein of COVID-19: an approach to prevent virus assembly Rajan Rolta, Rohitash Yadav, Deeksha Salaria, Shubham Trivedi, Mohammad Imran, Anuradha Sourirajan, et al. (+2)
528 [GO] 2020―Aug―27 Insights into the structural and dynamical changes of spike glycoprotein mutations associated with SARS-CoV-2 host receptor binding Shahzaib Ahamad, Hema Kanipakam, Dinesh Gupta
529 [GO] 2020―Aug―25 Structure-based drug repurposing for targeting Nsp9 replicase and spike proteins of severe acute respiratory syndrome coronavirus 2 Vaishali Chandel, Prem Prakash Sharma, Sibi Raj, Ramesh Choudhari, Brijesh Rathi, Dhruv Kumar
530 [GO] 2020―Aug―20 Molecular docking and simulation studies on SARS-CoV-2 Mpro reveals Mitoxantrone, Leucovorin, Birinapant, and Dynasore as potent drugs against COVID-19 Kiran Bharat Lokhande, Sayali Doiphode, Renu Vyas, K. Venkateswara Swamy
531 [GO] 2020―Aug―20 Antitussive noscapine and antiviral drug conjugates as arsenal against COVID-19: a comprehensive chemoinformatics analysis Neeraj Kumar, Amardeep Awasthi, Anchala Kumari, Damini Sood, Pallavi Jain, Taru Singh, et al. (+3)
532 [GO] 2020―Aug―19 An in-silico evaluation of dietary components for structural inhibition of SARS-Cov-2 main protease Anand Kumar Pandey, Shalja Verma
533 [GO] 2020―Aug―19 In silico molecular investigations of pyridine N-Oxide compounds as potential inhibitors of SARS-CoV-2: 3D QSAR, molecular docking modeling, and ADMET screening Adib Ghaleb, Adnane Aouidate, Hicham Ben El Ayouchia, Mohammed Aarjane, Hafid Anane, Salah-Eddine Stiriba
534 [GO] 2020―Aug―14 Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (Mpro) through docking, molecular mechanic & dynamic, and ADMET profiling Karina Kapusta, Supratik Kar, Jasmine T. Collins, Latasha M. Franklin, Wojciech Kolodziejczyk, Jerzy Leszczynski, Glake A. Hill
535 [GO] 2020―Aug―12 New anti-viral drugs for the treatment of COVID-19 instead of favipiravir Ahmet Aktaş, Burak Tüzün, Rukiye Aslan, Koray Sayin, Hilmi Ataseven
536 [GO] 2020―Aug―10 In silico designing of multi-epitope vaccine construct against human coronavirus infections Arpita Devi, Nyshadham S. N. Chaitanya
537 [GO] 2020―Aug―10 Structural insight to hydroxychloroquine-3C-like proteinase complexation from SARS-CoV-2: inhibitor modelling study through molecular docking and MD-simulation study Soumita Mukherjee, Subrata Dasgupta, Tapasendra Adhikary, Utpal Adhikari, Sujit Sankar Panja
538 [GO] 2020―Aug―08 In silico investigation of phytoconstituents from Indian medicinal herb ‘Tinospora cordifolia (giloy)’ against SARS-CoV-2 (COVID-19) by molecular dynamics approach Papia Chowdhury
539 [GO] 2020―Aug―08 In silico virtual screening, characterization, docking and molecular dynamics studies of crucial SARS-CoV-2 proteins Meshari Alazmi, Olaa Motwalli
540 [GO] 2020―Aug―07 Effect of mutation on structure, function and dynamics of receptor binding domain of human SARS-CoV-2 with host cell receptor ACE2: a molecular dynamics simulations study Budheswar Dehury, Vishakha Raina, Namrata Misra, Mrutyunjay Suar
541 [GO] 2020―Aug―05 Acute respiratory distress syndrome: a life threatening associated complication of SARS-CoV-2 infection inducing COVID-19 Riadh Badraoui, Mousa M. Alrashedi, Michèle Véronique El-May, Fevzi Bardakci
542 [GO] 2020―Aug―05 Current status and strategic possibilities on potential use of combinational drug therapy against COVID-19 caused by SARS-CoV-2 Arif Jamal Siddiqui, Sadaf Jahan, Syed Amir Ashraf, Mousa Alreshidi, Mohammad Saquib Ashraf, Mitesh Patel, et al. (+3)
543 [GO] 2020―Aug―05 In silico identification of widely used and well-tolerated drugs as potential SARS-CoV-2 3C-like protease and viral RNA-dependent RNA polymerase inhibitors for direct use in clinical trials Seref Gul, Onur Ozcan, Sinan Asar, Alper Okyar, Ibrahim Barıs, Ibrahim Halil Kavakli
544 [GO] 2020―Aug―05 Molecular docking, molecular dynamics simulations and reactivity, studies on approved drugs library targeting ACE2 and SARS-CoV-2 binding with ACE2 Hadjer Khelfaoui, Dalal Harkati, Basil A. Saleh
545 [GO] 2020―Aug―05 Predictive modeling by deep learning, virtual screening and molecular dynamics study of natural compounds against SARS-CoV-2 main protease Tanuja Joshi, Tushar Joshi, Hemlata Pundir, Priyanka Sharma, Shalini Mathpal, Subhash Chandra
546 [GO] 2020―Aug―04 Deciphering the protein motion of S1 subunit in SARS-CoV-2 spike glycoprotein through integrated computational methods Hao Tian, Peng Tao
547 [GO] 2020―Aug―03 Anthocyanin derivatives as potent inhibitors of SARS-CoV-2 main protease: An in-silico perspective of therapeutic targets against COVID-19 pandemic Zeynab Fakhar, Bahar Faramarzi, Severina Pacifico, Shadab Faramarzi
548 [GO] 2020―Aug―03 Identification of potential drug candidates to combat COVID-19: a structural study using the main protease (mpro) of SARS-CoV-2 Pradeep Sharma, Viswanathan Vijayan, Pradeep Pant, Mohita Sharma, Naval Vikram, Punit Kaur, et al. (+2)
549 [GO] 2020―Aug―03 Identification of promising drug candidates against NSP16 of SARS-CoV-2 through computational drug repurposing study Viswanathan Vijayan, Pradeep Pant, Naval Vikram, Punit Kaur, T. P. Singh, Sujata Sharma, Pradeep Sharma
550 [GO] 2020―Jul―31 Tackling COVID-19: identification of potential main protease inhibitors via structural analysis, virtual screening, molecular docking and MM-PBSA calculations Nizar A. Al-Shar’i
551 [GO] 2020―Jul―30 Antiviral potential of some novel structural analogs of standard drugs repurposed for the treatment of COVID-19 Mohamed F. AlAjmi, Asim Azhar, Mohd Owais, Summya Rashid, Sadaf Hasan, Afzal Hussain, Md Tabish Rehman
552 [GO] 2020―Jul―28 Identification of some novel oxazine substituted 9-anilinoacridines as SARS-CoV-2 inhibitors for COVID-19 by molecular docking, free energy calculation and molecular dynamics studies Kalirajan Rajagopal, Potlapati Varakumar, Baliwada Aparna, Gowramma Byran, Srikanth Jupudi
553 [GO] 2020―Jul―28 Investigating the binding affinity, interaction, and structure-activity-relationship of 76 prescription antiviral drugs targeting RdRp and Mpro of SARS-CoV-2 Sinthyia Ahmed, Rumana Mahtarin, Sayeda Samina Ahmed, Shaila Akter, Md. Shamiul Islam, Abdulla Al Mamun, et al. (+7)
554 [GO] 2020―Jul―28 Plant-derived natural polyphenols as potential antiviral drugs against SARS-CoV-2 via RNA-dependent RNA polymerase (RdRp) inhibition: an in-silico analysis Satyam Singh, Md Fulbabu Sk, Avinash Sonawane, Parimal Kar, Sushabhan Sadhukhan
555 [GO] 2020―Jul―25 Virtual screening, ADMET prediction and dynamics simulation of potential compounds targeting the main protease of SARS-CoV-2 Rohitash Yadav, Mohammed Imran, Puneet Dhamija, Dheeraj Kumar Chaurasia, Shailendra Handu
556 [GO] 2020―Jul―24 In-Silico approach for identification of effective and stable inhibitors for COVID-19 main protease (Mpro) from flavonoid based phytochemical constituents of Calendula officinalis Pratik Das, Ranabir Majumder, Mahitosh Mandal, Piyali Basak
557 [GO] 2020―Jul―24 Molecular docking and dynamics study of natural compound for potential inhibition of main protease of SARS-CoV-2 Shafi Mahmud, Mohammad Abu Raihan Uddin, Meemtaheena Zaman, Khaled Mahmud Sujon, Md. Ekhtiar Rahman, Mobasshir Noor Shehab, et al. (+5)
558 [GO] 2020―Jul―24 Computational drug repurposing for the identification of SARS-CoV-2 main protease inhibitors Diego Fiorucci, Eva Milletti, Francesco Orofino, Antonella Brizzi, Claudia Mugnaini, Federico Corelli
559 [GO] 2020―Jul―24 Identification of a potential SARS-CoV2 inhibitor via molecular dynamics simulations and amino acid decomposition analysis Nima Razzaghi-Asl, Ahmad Ebadi, Sara Shahabipour, Danial Gholamin
560 [GO] 2020―Jul―23 Targeting SARS-CoV-2 spike protein of COVID-19 with naturally occurring phytochemicals: an in silico study for drug development Preeti Pandey, Jitendra Subhash Rane, Aroni Chatterjee, Abhijeet Kumar, Rajni Khan, Amresh Prakash, Shashikant Ray
561 [GO] 2020―Jul―23 Dual inhibitors of SARS-CoV-2 proteases: pharmacophore and molecular dynamics based drug repositioning and phytochemical leads Kartik Mitra, Prasanth Ghanta, Sushank Acharya, Gayathri Chakrapani, Basavaraju Ramaiah, Mukesh Doble
562 [GO] 2020―Jul―22 Antimalarial-agent artemisinin and derivatives portray more potent binding to Lys353 and Lys31-binding hotspots of SARS-CoV-2 spike protein than hydroxychloroquine: potential repurposing of artenimol for COVID-19 Moussa Sehailia, Smain Chemat
563 [GO] 2020―Jul―22 Comparative molecular investigation of the potential inhibitors against SARS-CoV-2 main protease: a molecular docking study Md. Arif Khan, Shafi Mahmud, A. S. M. Rubayet Ul Alam, Md. Ekhtiar Rahman, Firoz Ahmed, Mohammed Rahmatullah
564 [GO] 2020―Jul―21 Virtual screening, molecular dynamics and structure-activity relationship studies to identify potent approved drugs for Covid-19 treatment Md. Mahbubur Rahman, Titon Saha, Kazi Jahidul Islam, Rasel Hosen Suman, Sourav Biswas, Emon Uddin Rahat, et al. (+7)
565 [GO] 2020―Jul―21 Natural derivatives with dual binding potential against SARS-CoV-2 main protease and human ACE2 possess low oral bioavailability: a brief computational analysis Priyanka Sharma, Asifkhan Shanavas
566 [GO] 2020―Jul―21 Cyanobacterial metabolites as promising drug leads against the Mpro and PLpro of SARS-CoV-2: an in silico analysis Devashan Naidoo, Ayan Roy, Pallab Kar, Taurai Mutanda, Akash Anandraj
567 [GO] 2020―Jul―20 Targeting virus-host interaction by novel pyrimidine derivative: an in silico approach towards discovery of potential drug against COVID-19 Jitendra Subhash Rane, Preeti Pandey, Aroni Chatterjee, Rajni Khan, Abhijeet Kumar, Amresh Prakash, Shashikant Ray
568 [GO] 2020―Jul―20 Network analysis, sequence and structure dynamics of key proteins of coronavirus and human host, and molecular docking of selected phytochemicals of nine medicinal plants Toluwase Hezekiah Fatoki, Omodele Ibraheem, Ibukun Oladejo Ogunyemi, Afolabi Clement Akinmoladun, Harriet U. Ugboko, Catherine Joke Adeseko, et al. (+3)
569 [GO] 2020―Jul―20 In-silico drug repurposing and molecular dynamics puzzled out potential SARS-CoV-2 main protease inhibitors Mahmoud A. A. Ibrahim, Alaa H. M. Abdelrahman, Mohamed-Elamir F. Hegazy
570 [GO] 2020―Jul―17 Approach to the mechanism of action of hydroxychloroquine on SARS-CoV-2: a molecular docking study Ismail Celı̇k, Arzu Onay-Besı̇kcı̇, Gulgun Ayhan-Kilcigı̇l
571 [GO] 2020―Jul―17 Drug repurposing studies targeting SARS-CoV-2: an ensemble docking approach on drug target 3C-like protease (3CLpro) Shruti Koulgi, Vinod Jani, Mallikarjunachari Uppuladinne, Uddhavesh Sonavane, Asheet Kumar Nath, Hemant Darbari, Rajendra Joshi
572 [GO] 2020―Jul―17 Designing a multi-epitope vaccine against SARS-CoV-2: an immunoinformatics approach Abdus Samad, Foysal Ahammad, Zulkar Nain, Rahat Alam, Raihan Rahman Imon, Mahadi Hasan, Md. Shahedur Rahman
573 [GO] 2020―Jul―15 Computational investigation of potential inhibitors of novel coronavirus 2019 through structure-based virtual screening, molecular dynamics and density functional theory studies Shashank Shekhar Mishra, Shashi Ranjan, Chandra Shekhar Sharma, Hemendra Pratap Singh, Sourav Kalra, Neeraj Kumar
574 [GO] 2020―Jul―14 Computational discovery of small drug-like compounds as potential inhibitors of SARS-CoV-2 main protease Alexander M. Andrianov, Yuri V. Kornoushenko, Anna D. Karpenko, Ivan P. Bosko, Alexander V. Tuzikov
575 [GO] 2020―Jul―13 Identification of potential drugs against SARS-CoV-2 non-structural protein 1 (nsp1) Gabriela de Lima Menezes, Roosevelt Alves da Silva
576 [GO] 2020―Jul―09 On the potential role of exosomes in the COVID-19 reinfection/reactivation opportunity Fatma Elrashdy, Abdullah A. Aljaddawi, Elrashdy M. Redwan, Vladimir N. Uversky
577 [GO] 2020―Jul―08 Identification of bioactive molecule from Withania somnifera (Ashwagandha) as SARS-CoV-2 main protease inhibitor Manish Kumar Tripathi, Pushpendra Singh, Sujata Sharma, Tej P. Singh, A. S. Ethayathulla, Punit Kaur
578 [GO] 2020―Jul―08 Potential of NO donor furoxan as SARS-CoV-2 main protease (Mpro) inhibitors: in silico analysis Abdullah G. Al-Sehemi, Mehboobali Pannipara, Rishikesh S. Parulekar, Omkar Patil, Prafulla B. Choudhari, M. S. Bhatia, et al. (+2)
579 [GO] 2020―Jul―08 Natural-like products as potential SARS-CoV-2 Mpro inhibitors: in-silico drug discovery Mahmoud A. A. Ibrahim, Khlood A. A. Abdeljawaad, Alaa H. M. Abdelrahman, Mohamed-Elamir F. Hegazy
580 [GO] 2020―Jul―06 Possibility of HIV-1 protease inhibitors-clinical trial drugs as repurposed drugs for SARS-CoV-2 main protease: a molecular docking, molecular dynamics and binding free energy simulation study Iruthayaraj Ancy, Mugudeeswaran Sivanandam, Poomani Kumaradhas
581 [GO] 2020―Jul―06 Screening of phytochemical compounds of Tinospora cordifolia for their inhibitory activity on SARS-CoV-2: an in silico study S. Krupanidhi, K. Abraham Peele, T. C. Venkateswarulu, Vijaya Sai Ayyagari, Md. Nazneen Bobby, D. John Babu, et al. (+2)
582 [GO] 2020―Jul―03 Classification of the COVID-19 infected patients using DenseNet201 based deep transfer learning Aayush Jaiswal, Neha Gianchandani, Dilbag Singh, Vijay Kumar, Manjit Kaur
583 [GO] 2020―Jul―03 Epitope based peptide vaccine against SARS-COV2: an immune-informatics approach Richa Bhatnager, Maheshwar Bhasin, Jyoti Arora, Amita S. Dang
584 [GO] 2020―Jul―01 In silico analysis and identification of promising hits against 2019 novel coronavirus 3C-like main protease enzyme Shilpa Chatterjee, Arindam Maity, Suchana Chowdhury, Md Ataul Islam, Ravi K. Muttinini, Debanjan Sen
585 [GO] 2020―Jun―29 Repurposing of FDA-approved antivirals, antibiotics, anthelmintics, antioxidants, and cell protectives against SARS-CoV-2 papain-like protease Mahmoud Kandeel, Alaa H. M. Abdelrahman, Kentaro Oh-Hashi, Abdelazim Ibrahim, Katharigatta N. Venugopala, Mohamed A. Morsy, Mahmoud A. A. Ibrahim
586 [GO] 2020―Jun―25 Immunoinformatics study to search epitopes of spike glycoprotein from SARS-CoV-2 as potential vaccine Ramírez-Salinas Gema Lizbeth, García-Machorro Jazmín, Correa-Basurto José, Martínez-Archundia Marlet
587 [GO] 2020―Jun―24 In-silico investigation of phytochemicals from Asparagus racemosus as plausible antiviral agent in COVID-19 Rupesh V. Chikhale, Saurabh K. Sinha, Rajesh B. Patil, Satyendra K. Prasad, Anshul Shakya, Nilambari Gurav, et al. (+4)
588 [GO] 2020―Jun―24 Binding insight of clinically oriented drug famotidine with the identified potential target of SARS-CoV-2 Parth Sarthi Sen Gupta, Satyaranjan Biswal, Dipankar Singha, Malay Kumar Rana
589 [GO] 2020―Jun―24 Pharmacoinformatics and molecular dynamics simulation studies reveal potential covalent and FDA-approved inhibitors of SARS-CoV-2 main protease 3CLpro Mubarak A. Alamri, Muhammad Tahir ul Qamar, Muhammad Usman Mirza, Rajendra Bhadane, Safar M. Alqahtani, Iqra Muneer, et al. (+2)
590 [GO] 2020―Jun―24 Screening of Chloroquine, Hydroxychloroquine and its derivatives for their binding affinity to multiple SARS-CoV-2 protein drug targets Mallikarjuna Nimgampalle, Vasudharani Devanathan, Ambrish Saxena
591 [GO] 2020―Jun―23 Ethnomedicines of Indian origin for combating COVID-19 infection by hampering the viral replication: using structure-based drug discovery approach Selvaraj Alagu Lakshmi, Raja Mohamed Beema Shafreen, Arumugam Priya, Karutha Pandian Shunmugiah
592 [GO] 2020―Jun―23 Targeting SARS-COV-2 non-structural protein 16: a virtual drug repurposing study Elham Tazikeh-Lemeski, Sajad Moradi, Rahim Raoufi, Mohsen Shahlaei, Mehr Ali Mahmood Janlou, Samaneh Zolghadri
593 [GO] 2020―Jun―23 Drug repurposing against SARS-CoV-2 using E-pharmacophore based virtual screening, molecular docking and molecular dynamics with main protease as the target K. G. Arun, C. S Sharanya, J. Abhithaj, Dileep Francis, C. Sadasivan
594 [GO] 2020―Jun―22 Structure-based virtual screening and molecular dynamics simulation of SARS-CoV-2 Guanine-N7 methyltransferase (nsp14) for identifying antiviral inhibitors against COVID-19 Chandrabose Selvaraj, Dhurvas Chandrasekaran Dinesh, Umesh Panwar, Rajaram Abhirami, Evzen Boura, Sanjeev Kumar Singh
595 [GO] 2020―Jun―22 Chemical-informatics approach to COVID-19 drug discovery: Monte Carlo based QSAR, virtual screening and molecular docking study of some in-house molecules as papain-like protease (PLpro) inhibitors Sk. Abdul Amin, Kalyan Ghosh, Shovanlal Gayen, Tarun Jha
596 [GO] 2020―Jun―22 Promising inhibitors of main protease of novel corona virus to prevent the spread of COVID-19 using docking and molecular dynamics simulation Durgesh Kumar, Kamlesh Kumari, Vijay Kumar Vishvakarma, Abhilash Jayaraj, Dhiraj Kumar, Venkatesh Kumar Ramappa, et al. (+5)
597 [GO] 2020―Jun―22 Remdesivir (GS-5734) as a therapeutic option of 2019-nCOV main protease - in silico approach Vankudavath Raju Naik, Manne Munikumar, Ungarala Ramakrishna, Medithi Srujana, Giridhar Goudar, Pittla Naresh, et al. (+2)
598 [GO] 2020―Jun―22 Virtual screening and dynamics of potential inhibitors targeting RNA binding domain of nucleocapsid phosphoprotein from SARS-CoV-2 Rohitash Yadav, Mohammed Imran, Puneet Dhamija, Kapil Suchal, Shailendra Handu
599 [GO] 2020―Jun―22 Sars-cov-2 host entry and replication inhibitors from Indian ginseng: an in-silico approach Rupesh V. Chikhale, Shailendra S. Gurav, Rajesh B. Patil, Saurabh K. Sinha, Satyendra K. Prasad, Anshul Shakya, et al. (+3)
600 [GO] 2020―Jun―22 nCOV-19 peptides mass fingerprinting identification, binding, and blocking of inhibitors flavonoids and anthraquinone of Moringa oleifera and hydroxychloroquine Muhammad Hamza, Ashaq Ali, Suliman Khan, Saeed Ahmed, Zarlish Attique, Saad Ur Rehman, et al. (+9)
601 [GO] 2020―Jun―19 Identification of a novel dual-target scaffold for 3CLpro and RdRp proteins of SARS-CoV-2 using 3D-similarity search, molecular docking, molecular dynamics and ADMET evaluation Adnane Aouidate, Adib Ghaleb, Samir Chtita, Mohammed Aarjane, Abdellah Ousaa, Hamid Maghat, et al. (+4)
602 [GO] 2020―Jun―19 Natural compounds from Clerodendrum spp. as possible therapeutic candidates against SARS-CoV-2: An in silico investigation Pallab Kar, Neeta Raj Sharma, Bhupender Singh, Arnab Sen, Ayan Roy
603 [GO] 2020―Jun―18 Combined drug repurposing and virtual screening strategies with molecular dynamics simulation identified potent inhibitors for SARS-CoV-2 main protease (3CLpro) Abbas Khan, Syed Shujait Ali, Muhammad Tahir Khan, Shoaib Saleem, Arif Ali, Muhammad Suleman, et al. (+4)
604 [GO] 2020―Jun―18 Identification of bioactive compounds from Glycyrrhiza glabra as possible inhibitor of SARS-CoV-2 spike glycoprotein and non-structural protein-15: a pharmacoinformatics study Saurabh K. Sinha, Satyendra K. Prasad, Md Ataul Islam, Shailendra S. Gurav, Rajesh B. Patil, Nora Abdullah AlFaris, et al. (+4)
605 [GO] 2020―Jun―16 An in silico approach for identification of novel inhibitors as potential therapeutics targeting COVID-19 main protease Brandon Havranek, Shahidul M. Islam
606 [GO] 2020―Jun―16 Computational investigation on Andrographis paniculata phytochemicals to evaluate their potency against SARS-CoV-2 in comparison to known antiviral compounds in drug trials Natarajan Arul Murugan, Chitra Jeyaraj Pandian, Jeyaraman Jeyakanthan
607 [GO] 2020―Jun―13 Repurposing cefuroxime for treatment of COVID-19: a scoping review of in silico studies Ashimiyu B. Durojaiye, John-Ross D. Clarke, George A. Stamatiades, Can Wang
608 [GO] 2020―Jun―03 Interleukin 6 polymorphisms as an indicator of COVID-19 severity in humans Nikhil Kirtipal, Shiv Bharadwaj
609 [GO] 2020―Jun―01 Antiviral Effects of Probiotic metabolites on COVID-19 Firoz Anwar, Hisham N. Altayb, Fahad A. Al-Abbasi, Abdulrahman L. Al-Malki, Mohammad Amjad Kamal, Vikas Kumar
610 [GO] 2020―Jun―01 Virtual Screening-Driven Drug Discovery of SARS-CoV2 Enzyme Inhibitors Targeting Viral Attachment, Replication, Post-Translational Modification and Host Immunity Evasion Infection Mechanisms Mark Tristan J. Quimque, Kin Israel R. Notarte, Rey Arturo T. Fernandez, Mark Andrew O. Mendoza, Rhenz Alfred D. Liman, Justin Allen K. Lim, et al. (+6)
611 [GO] 2020―Jun―01 Identification of potential natural inhibitors of SARS-CoV2 main protease by molecular docking and simulation studies Sanjay Gupta, Atul Kumar Singh, Prem Prakash Kushwaha, Kumari Sunita Prajapati, Mohd Shuaib, Sabyasachi Senapati, Shashank Kumar
612 [GO] 2020―Mai―29 Withanone and withaferin-A are predicted to interact with transmembrane protease serine 2 (TMPRSS2) and block entry of SARS-CoV-2 into cells Vipul Kumar, Jaspreet Kaur Dhanjal, Priyanshu Bhargava, Ashish Kaul, Jia Wang, Huayue Zhang, et al. (+3)
613 [GO] 2020―Mai―29 Docking study of Chloroquine and Hydroxychloroquine interaction with SARS-CoV-2 spike glycoprotein-An in silico insight into the comparative efficacy of repurposing antiviral drugs Muhammad Amin, Ghazanfer Abbas
614 [GO] 2020―Mai―28 Molecular Docking, Simulation and MM-PBSA Studies of Nigella Sativa Compounds: A Computational Quest to identify Potential Natural Antiviral for COVID-19 Treatment Sajjad Ahmad, Hyder Wajid Abbasi, Sara Shahid, Sana Gul, Sumra Wajid Abbasi
615 [GO] 2020―Mai―28 Identification of Potential Inhibitors of SARS-COV-2 Endoribonuclease (EndoU) from FDA Approved Drugs: A Drug Repurposing Approach to find Therapeutics for COID19 Anshuman Chandra, Vaishali Gurjar, Imteyaz Qamar, Nagendra Singh
616 [GO] 2020―Mai―28 A computational prediction of SARS-CoV-2 structural protein inhibitors from Azadirachta indica (Neem) Subhomoi Borkotoky, Manidipa Banerjee
617 [GO] 2020―Mai―27 Synergistic effect of Vitamin D and Remdesivir can fight COVID-19 Aditya Arya, Vivek Dhar Dwivedi
618 [GO] 2020―Mai―25 Covid-19 induced superimposed bacterial infection Mohamed A. Hendaus, Fatima A. Jomha
619 [GO] 2020―Mai―25 Identification of phytochemical inhibitors against main protease of COVID-19 using molecular modeling approaches Anuj Kumar, Gourav Choudhir, Sanjeev Kumar Shukla, Mansi Sharma, Pankaj Tyagi, Arvind Bhushan, Madhu Rathore
620 [GO] 2020―Mai―25 Structural and Simulation analysis of hot spot residues interactions of SARS-CoV 2 with Human ACE2 receptor Ganesh Kumar Veeramachaneni, V B S C Thunuguntla, Janaki Ram B, Jayakumar Singh Bondili
621 [GO] 2020―Mai―25 In-silico strategies for probing chloroquine based inhibitors against SARS-CoV-2 Satyajit Beura, Chetti Prabhakar
622 [GO] 2020―Mai―25 Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening Osmair Vital de Oliveira, Gerd B. Rocha, Andrew S. Paluch, Luciano T. Costa
623 [GO] 2020―Mai―20 Withanone and Caffeic Acid Phenethyl Ester are Predicted to Interact with Main Protease (Mpro) of SARS-CoV-2 and Inhibit its Activity Vipul Kumar, Jaspreet Kaur Dhanjal, Sunil C. Kaul, Renu Wadhwa, Durai Sundar
624 [GO] 2020―Mai―18 Design of multi-epitope vaccine candidate against SARS-CoV-2: a In-Silico study Abraham Peele K, Srihansa T, Krupanidhi S, Vijaya Sai A, Venkateswarulu TC
625 [GO] 2020―Mai―15 Marine natural compounds as potents inhibitors against the main protease of SARS-CoV-2. A molecular dynamic study Muhammad Tahir Khan, Arif Ali, Qiankun Wang, Muhammad Irfan, Abbas Khan, Muhammad Tariq Zeb, et al. (+3)
626 [GO] 2020―Mai―15 First comprehensive computational analysis of functional consequences of TMPRSS2 SNPs in susceptibility to SARS-CoV-2 among different populations Alireza Paniri, Mohammad Mahdi Hosseini, Haleh Akhavan-Niaki
627 [GO] 2020―Mai―14 Potential anti-viral activity of approved repurposed drug against main protease of SARS-CoV-2: an in silico based approach Saurov Mahanta, Purvita Chowdhury, Neelutpal Gogoi, Nabajyoti Goswami, Debajit Borah, Rupesh Kumar, et al. (+4)
628 [GO] 2020―Mai―13 Development of Remdesivir Repositioning as a Nucleotide Analog Against COVID-19 RNA Dependent RNA Polymerase Mohammad Mahdi Nejadi Babadaei, Anwarul Hasan, Yasaman Vahdani, Samir Haj Bloukh, Majid Sharifi, Ehsan Kachooei, et al. (+2)
629 [GO] 2020―Mai―13 The expression level of angiotensin-converting enzyme 2 determine the severity of COVID-19: lung and heart tissue as targets Mohammad Mahdi Nejadi Babadaei, Anwarul Hasan, Samir Haj Bloukh, Zehra Edis, Majid Sharifi, Ehsan Kachooei, Mojtaba Falahati
630 [GO] 2020―Mai―13 Using X-ray Images and Deep Learning for Automated Detection of Coronavirus Disease Khalid Elasnaoui, Youness Chawki
631 [GO] 2020―Mai―13 Identification of bioactive molecules from Tea plant as SARS-CoV-2 main protease inhibitors Vijay Kumar Bhardwaj, Rahul Singh, Jatin Sharma, Vidya Rajendran, Rituraj Purohit, Sanjay Kumar
632 [GO] 2020―Mai―12 Remdesivir in the treatment of Coronavirus Disease 2019 (COVID-19): A simplified summary Mohamed A. Hendaus
633 [GO] 2020―Mai―12 Identification of potential molecules against COVID-19 main protease through structure-guided virtual screening approach Lovika Mittal, Anita Kumari, Mitul Srivastava, Mrityunjay Singh, Shailendra Asthana
634 [GO] 2020―Mai―12 Truncated human Angiotensin Converting Enzyme 2; a potential inhibitor of SARS-CoV-2 spike glycoprotein and potent COVID-19 therapeutic agent Abdul Basit, Tanveer Ali, Shafiq Ur Rehman
635 [GO] 2020―Mai―12 Elucidating biophysical basis of binding of inhibitors to SARS-CoV-2 main protease by using molecular dynamics simulations and free energy calculations Md Fulbabu Sk, Rajarshi Roy, Nisha Amarnath Jonniya, Sayan Poddar, Parimal Kar
636 [GO] 2020―Mai―07 Repurposing of chloroquine and some clinically approved antiviral drugs as effective therapeutics to prevent cellular entry and replication of coronavirus Akinwunmi O Adeoye, Babatunde Joseph Oso, Ige Francis Olaoye, Habibu Tijjani, Ahmed I Adebayo
637 [GO] 2020―Mai―05 Potential Inhibitors of Coronavirus 3-Chymotrypsin-Like Protease (3CLpro): An in silico screening of Alkaloids and Terpenoids from African medicinal plants Gideon A. Gyebi, Olalekan B. Ogunro, Adegbenro P. Adegunloye, Oludare M. Ogunyemi, Saheed O. Afolabi
638 [GO] 2020―Mai―04 Understanding the binding affinity of noscapines with protease of SARS-CoV-2 for COVID-19 using MD simulations at different temperatures Durgesh Kumar, Kamlesh Kumari, Abhilash Jayaraj, Vinod Kumar, Ramappa Venkatesh Kumar, Sujata K. Dass, et al. (+2)
639 [GO] 2020―Mai―04 FDA-approved thiol-reacting drugs that potentially bind into the SARS-CoV-2 main protease, essential for viral replication Naún Lobo-Galo, Manuel Terrazas-López, Alejandro Martínez-Martínez, Ángel Gabriel Díaz-Sánchez
640 [GO] 2020―Mai―02 In silico study the inhibition of Angiotensin converting enzyme 2 receptor of COVID-19 by Ammoides verticillata components harvested from western Algeria Imane Abdelli, Faiçal Hassani, Sohayb Bekkel Brikci, Said Ghalem
641 [GO] 2020―Mai―02 Identification of new anti-nCoV drug chemical compounds from Indian spices exploiting SARS-CoV-2 main protease as target Debanjan Kundu, Chandrabose Selvaraj, Sanjeev Kumar Singh, Vikash Kumar Dubey
642 [GO] 2020―Mai―02 An investigation into the identification of potential inhibitors of SARS-CoV-2 main protease using molecular docking study Sourav Das, Sharat Sarmah, Sona Lyndem, Atanu Singha Roy
643 [GO] 2020―Apr―29 Stilbene-based Natural Compounds as Promising Drug Candidates against COVID-19 Hussain Mustatab Wahedi, Sajjad Ahmad, Sumra Wajid Abbasi
644 [GO] 2020―Apr―29 An in-silico evaluation of different Saikosaponins for their potency against SARS-CoV-2 using NSP15 and fusion spike glycoprotein as targets Saurabh K. Sinha, Anshul Shakya, Satyendra K. Prasad, Shashikant Singh, Nilambari S. Gurav, Rupali S. Prasad, Shailendra S. Gurav
645 [GO] 2020―Apr―28 A Molecular Modeling Approach to Identify Effective Antiviral Phytochemicals against the Main Protease of SARS-CoV-2 Rajib Islam, Rimon Parves, Archi Sundar Paul, Nizam Uddin, Md Sajjadur Rahman, Abdulla Al Mamun, et al. (+3)
646 [GO] 2020―Apr―28 Natural products may interfere with SARS-CoV-2 attachment to the host cell Abdo A Elfiky
647 [GO] 2020―Apr―27 SARS-CoV-2 RNA dependent RNA polymerase (RdRp) targeting: An in silico perspective Abdo A Elfiky
648 [GO] 2020―Apr―24 Andrographolide As a Potential Inhibitor of SARS-CoV-2 Main Protease: An In Silico Approach Sukanth Kumar Enmozhi, Kavitha Raja, Irudhayasamy Sebastine, Jerrine Joseph
649 [GO] 2020―Apr―24 Discovery of Potential Multi-Target-Directed Ligands by Targeting Host-specific SARS-CoV-2 Structurally Conserved Main Protease$ Rakesh S. Joshi, Shounak S. Jagdale, Sneha B. Bansode, S. Shiva Shankar, Meenakshi B. Tellis, Vaibhav Kumar Pandya, et al. (+3)
650 [GO] 2020―Apr―20 Peptide-like and small-molecule inhibitors against Covid-19 Suyash Pant, Meenakshi Singh, V. Ravichandiran, U.S.N. Murty, Hemant Kumar Srivastava
651 [GO] 2020―Apr―20 Drug repurposing for coronavirus (COVID-19): in silico screening of known drugs against coronavirus 3CL hydrolase and protease enzymes Ammar D. Elmezayen, Anas Al-Obaidi, Alp Tegin Şahin, Kemal Yelekçi
652 [GO] 2020―Apr―20 Moroccan Medicinal plants as inhibitors of COVID-19: Computational investigations I. Aanouz, A. Belhassan, K. El Khatabi, T. Lakhlifi, M. El Idrissi, M. Bouachrine
653 [GO] 2020―Apr―20 Novel 2019 Coronavirus Structure, Mechanism of Action, Antiviral drug promises and rule out against its treatment Subramanian Boopathi, Adolfo B. Poma, Ponmalai Kolandaivel
654 [GO] 2020―Apr―16 Reverse vaccinology approach to design a novel multi-epitope vaccine candidate against COVID-19: an in silico study Maryam Enayatkhani, Mehdi Hasaniazad, Sobhan Faezi, Hamed Guklani, Parivash Davoodian, Nahid Ahmadi, et al. (+3)
655 [GO] 2020―Apr―10 A review on the cleavage priming of the spike protein on coronavirus by angiotensin-converting enzyme-2 and furin Anwarul Hasan, Bilal Ahamad Paray, Arif Hussain, Fikry Ali Qadir, Farnoosh Attar, Falah Mohammad Aziz, et al. (+7)
656 [GO] 2020―Apr―08 In-silico homology assisted identification of inhibitor of RNA binding against 2019-nCoV N-protein (N terminal domain). Phulen Sarma, Nishant Sekhar, Manisha Prajapat, Pramod Avti, Hardeep Kaur, Subodh Kumar, et al. (+5)
657 [GO] 2020―Apr―08 Targeting SARS-CoV-2: A Systematic Drug Repurposing Approach to Identify Promising Inhibitors Against 3C-like Proteinase and 2'-O-RiboseMethyltransferase Rameez Jabeer Khan, Rajat Kumar Jha, GizachewMuluneh Amera, Monika Jain, Ekampreet Singh, Amita Pathak, et al. (+3)
658 [GO] 2020―Apr―06 Computational studies of drug repurposing and synergism of lopinavir, oseltamivir and ritonavir binding with SARS-CoV-2 protease against COVID-19 Nisha Muralidharan, R. Sakthivel, D. Velmurugan, M. Michael Gromiha
659 [GO] 2020―Apr―02 In-silico approaches to detect inhibitors of the human severe acute respiratory syndrome coronavirus envelope protein ion channel Manoj Kumar Gupta, Sarojamma Vemula, Ravindra Donde, Gayatri Gouda, Lambodar Behera, Ramakrishna Vadde
660 [GO] 2020―Apr―02 Identification of Chymotrypsin-like Protease Inhibitors of SARS-CoV-2 Via Integrated Computational Approach Salman Ali Khan, Komal Zia, Sajda Ashraf, Reaz Uddin, Zaheer Ul-Haq
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