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COVID answers in Scientific Journals all over the world

Informa UK (Taylor & Francis): Journal of Biomolecular Structure and Dynamics
  original article Date Title Authors   All Authors
1 [GO] 2021―Oct―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
2 [GO] 2021―Oct―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)
3 [GO] 2021―Oct―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)
4 [GO] 2021―Oct―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
5 [GO] 2021―Oct―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
6 [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)
7 [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
8 [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
9 [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
10 [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
11 [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
12 [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
13 [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
14 [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
15 [GO] 2021―Sep―13 Finding a prospective dual-target drug for the treatment of coronavirus disease by theoretical study Karim Mahnam, Zahra Ghobadi
16 [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
17 [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
18 [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
19 [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
20 [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
21 [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)
22 [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)
23 [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
24 [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
25 [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
26 [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
27 [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
28 [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)
29 [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
30 [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)
31 [GO] 2021―Aug―23 Venetoclax: a promising repurposed drug against SARS-CoV-2 main protease Suvankar Ghosh, Debojit Bhattacherjee, Priyadarshi Satpati, Krishna Pada Bhabak
32 [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
33 [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
34 [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
35 [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
36 [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)
37 [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
38 [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
39 [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
40 [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
41 [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
42 [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
43 [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
44 [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
45 [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
46 [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
47 [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)
48 [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)
49 [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
50 [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)
51 [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)
52 [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)
53 [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)
54 [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
55 [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)
56 [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
57 [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
58 [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
59 [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
60 [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
61 [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)
62 [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
63 [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)
64 [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
65 [GO] 2021―May―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
66 [GO] 2021―May―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
67 [GO] 2021―May―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
68 [GO] 2021―May―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)
69 [GO] 2021―May―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
70 [GO] 2021―May―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
71 [GO] 2021―May―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)
72 [GO] 2021―May―17 Can virus-virus interactions impact the dynamics of the covid-19 pandemic? Mohamed A. Hendaus, Fatima A. Jomha
73 [GO] 2021―May―17 COVID-19 vector-based vaccine causing thrombosis Mohamed A. Hendaus, Fatima A. Jomha
74 [GO] 2021―May―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)
75 [GO] 2021―May―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
76 [GO] 2021―May―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
77 [GO] 2021―May―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
78 [GO] 2021―May―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
79 [GO] 2021―May―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)
80 [GO] 2021―May―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
81 [GO] 2021―May―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
82 [GO] 2021―May―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
83 [GO] 2021―May―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
84 [GO] 2021―May―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)
85 [GO] 2021―Apr―28 Letter to the Editor: COVID-19 utilization of ACE-2 receptor to enter the host cell Mohamed A. Hendaus
86 [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)
87 [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
88 [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
89 [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
90 [GO] 2021―Apr―10 Elucidation of the inhibitory activity of ivermectin with host nuclear importin α and several SARS-CoV-2 targets Martiniano Bello
91 [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
92 [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)
93 [GO] 2021―Mar―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
94 [GO] 2021―Mar―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
95 [GO] 2021―Mar―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
96 [GO] 2021―Mar―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)
97 [GO] 2021―Mar―22 Cyanobacterial natural products as sources for antiviral drug discovery against COVID-19 Samaneh Jafari Porzani, Ozcan Konur, Bahareh Nowruzi
98 [GO] 2021―Mar―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
99 [GO] 2021―Mar―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
100 [GO] 2021―Mar―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
101 [GO] 2021―Mar―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
102 [GO] 2021―Mar―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)
103 [GO] 2021―Mar―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
104 [GO] 2021―Mar―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
105 [GO] 2021―Mar―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
106 [GO] 2021―Mar―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
107 [GO] 2021―Mar―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
108 [GO] 2021―Mar―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)
109 [GO] 2021―Mar―08 Flavonoids as potential therapeutics against novel coronavirus disease-2019 (nCOVID-19) Gourav Rakshit, Pankaj Dagur, Swaha Satpathy, Arjun Patra, Alok Jain, Manik Ghosh
110 [GO] 2021―Mar―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)
111 [GO] 2021―Mar―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
112 [GO] 2021―Mar―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
113 [GO] 2021―Mar―08 Binding and inhibitory effect of ravidasvir on 3CLpro of SARS-CoV-2: a molecular docking, molecular dynamics and MM/PBSA approach Krishnendu Bera
114 [GO] 2021―Mar―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
115 [GO] 2021―Mar―01 A potential peptide inhibitor of SARS-CoV-2 S and human ACE2 complex Grijesh Jaiswal, Shivani Yaduvanshi, Veerendra Kumar
116 [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
117 [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)
118 [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
119 [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
120 [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
121 [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)
122 [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)
123 [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
124 [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
125 [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)
126 [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
127 [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
128 [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
129 [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
130 [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
131 [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)
132 [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
133 [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
134 [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
135 [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
136 [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
137 [GO] 2021―Jan―25 RNA dependent RNA polymerase (RdRp) as a drug target for SARS-CoV2 Avinash Mishra, Anurag S. Rathore
138 [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
139 [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)
140 [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
141 [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
142 [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
143 [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)
144 [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)
145 [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)
146 [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
147 [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
148 [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
149 [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
150 [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
151 [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
152 [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)
153 [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
154 [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
155 [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
156 [GO] 2020―Dec―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
157 [GO] 2020―Dec―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
158 [GO] 2020―Dec―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
159 [GO] 2020―Dec―27 Prediction of potential inhibitors against SARS-CoV-2 endoribonuclease: RNA immunity sensing Nihad A. M. Al-Rashedi, Murad G. Munahi, Laith AH ALObaidi
160 [GO] 2020―Dec―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
161 [GO] 2020―Dec―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
162 [GO] 2020―Dec―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
163 [GO] 2020―Dec―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
164 [GO] 2020―Dec―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)
165 [GO] 2020―Dec―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)
166 [GO] 2020―Dec―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
167 [GO] 2020―Dec―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
168 [GO] 2020―Dec―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
169 [GO] 2020―Dec―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
170 [GO] 2020―Dec―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)
171 [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)
172 [GO] 2020―Nov―30 Nitric oxide boosters as defensive agents against COVID-19 infection: an opinion Jan Mohammad Mir, Ram Charitra Maurya
173 [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
174 [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
175 [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)
176 [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
177 [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
178 [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
179 [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
180 [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
181 [GO] 2020―Nov―23 Cordycepin: a bioactive metabolite of Cordyceps militaris and polyadenylation inhibitor with therapeutic potential against COVID-19 Akalesh Kumar Verma
182 [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
183 [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
184 [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
185 [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
186 [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
187 [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
188 [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)
189 [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
190 [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)
191 [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
192 [GO] 2020―Nov―12 In-silico drug repurposing for targeting SARS-CoV-2 main protease (Mpro) Shilpa Sharma, Shashank Deep
193 [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)
194 [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
195 [GO] 2020―Nov―09 Multi-epitope vaccine against SARS-CoV-2 applying immunoinformatics and molecular dynamics simulation approaches Samayaditya Singh, Insaf Ahmed Qureshi
196 [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)
197 [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)
198 [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
199 [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)
200 [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
201 [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
202 [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
203 [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
204 [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
205 [GO] 2020―Nov―03 Targeting SARS-CoV-2 nucleocapsid oligomerization: Insights from molecular docking and molecular dynamics simulations Shahzaib Ahamad, Dinesh Gupta, Vijay Kumar
206 [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
207 [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)
208 [GO] 2020―Oct―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
209 [GO] 2020―Oct―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
210 [GO] 2020―Oct―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
211 [GO] 2020―Oct―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
212 [GO] 2020―Oct―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)
213 [GO] 2020―Oct―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
214 [GO] 2020―Oct―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
215 [GO] 2020―Oct―23 Caffeine and caffeine-containing pharmaceuticals as promising inhibitors for 3-chymotrypsin-like protease of SARS-CoV-2 Amin O. Elzupir
216 [GO] 2020―Oct―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
217 [GO] 2020―Oct―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
218 [GO] 2020―Oct―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
219 [GO] 2020―Oct―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
220 [GO] 2020―Oct―20 Potential therapeutic effect of turmeric contents against SARS-CoV-2 compared with experimental COVID-19 therapies: in silico study Mustafa Emirik
221 [GO] 2020―Oct―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
222 [GO] 2020―Oct―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
223 [GO] 2020―Oct―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
224 [GO] 2020―Oct―16 From COVID-19 to clot: the involvement of the complement system Mohamed A. Hendaus, Fatima A. Jomha
225 [GO] 2020―Oct―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)
226 [GO] 2020―Oct―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.
227 [GO] 2020―Oct―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
228 [GO] 2020―Oct―08 Molecular dynamics analysis predicts ritonavir and naloxegol strongly block the SARS-CoV-2 spike protein-hACE2 binding Milad Bagheri, Ahmadreza Niavarani
229 [GO] 2020―Oct―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
230 [GO] 2020―Oct―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
231 [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
232 [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
233 [GO] 2020―Sep―23 Repurposing drugs for treatment of SARS-CoV-2 infection: computational design insights into mechanisms of action Shubhangi Kandwal, Darren Fayne
234 [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
235 [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
236 [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
237 [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
238 [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
239 [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
240 [GO] 2020―Sep―17 In silico investigation of spice molecules as potent inhibitor of SARS-CoV-2 Janmejaya Rout, Bikash Chandra Swain, Umakanta Tripathy
241 [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)
242 [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)
243 [GO] 2020―Sep―15 Naltrexone a potential therapeutic candidate for COVID-19 Abhinav Choubey, Budheswar Dehury, Sunil Kumar, Bikash Medhi, Prosenjit Mondal
244 [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
245 [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
246 [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
247 [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
248 [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
249 [GO] 2020―Sep―10 Exploring structural dynamics of the MERS-CoV receptor DPP4 and mutant DPP4 receptors Ahmed L. Alaofi
250 [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
251 [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
252 [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
253 [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
254 [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)
255 [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)
256 [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
257 [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
258 [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
259 [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
260 [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
261 [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)
262 [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
263 [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
264 [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
265 [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)
266 [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
267 [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
268 [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
269 [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
270 [GO] 2020―Aug―10 In silico designing of multi-epitope vaccine construct against human coronavirus infections Arpita Devi, Nyshadham S. N. Chaitanya
271 [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
272 [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
273 [GO] 2020―Aug―08 In silico virtual screening, characterization, docking and molecular dynamics studies of crucial SARS-CoV-2 proteins Meshari Alazmi, Olaa Motwalli
274 [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
275 [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
276 [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)
277 [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
278 [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
279 [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
280 [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
281 [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
282 [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)
283 [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
284 [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
285 [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
286 [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
287 [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)
288 [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
289 [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
290 [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
291 [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)
292 [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
293 [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
294 [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
295 [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
296 [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
297 [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
298 [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)
299 [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
300 [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
301 [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
302 [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)
303 [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
304 [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
305 [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
306 [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
307 [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
308 [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
309 [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
310 [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
311 [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
312 [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)
313 [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
314 [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
315 [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)
316 [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
317 [GO] 2020―Jul―03 Epitope based peptide vaccine against SARS-COV2: an immune-informatics approach Richa Bhatnager, Maheshwar Bhasin, Jyoti Arora, Amita S. Dang
318 [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
319 [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
320 [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
321 [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)
322 [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
323 [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)
324 [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
325 [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
326 [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
327 [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
328 [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
329 [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
330 [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)
331 [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)
332 [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
333 [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)
334 [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)
335 [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)
336 [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
337 [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)
338 [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)
339 [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
340 [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
341 [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
342 [GO] 2020―Jun―03 Interleukin 6 polymorphisms as an indicator of COVID-19 severity in humans Nikhil Kirtipal, Shiv Bharadwaj
343 [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
344 [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)
345 [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
346 [GO] 2020―May―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)
347 [GO] 2020―May―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
348 [GO] 2020―May―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
349 [GO] 2020―May―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
350 [GO] 2020―May―28 A computational prediction of SARS-CoV-2 structural protein inhibitors from Azadirachta indica (Neem) Subhomoi Borkotoky, Manidipa Banerjee
351 [GO] 2020―May―27 Synergistic effect of Vitamin D and Remdesivir can fight COVID-19 Aditya Arya, Vivek Dhar Dwivedi
352 [GO] 2020―May―25 Covid-19 induced superimposed bacterial infection Mohamed A. Hendaus, Fatima A. Jomha
353 [GO] 2020―May―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
354 [GO] 2020―May―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
355 [GO] 2020―May―25 In-silico strategies for probing chloroquine based inhibitors against SARS-CoV-2 Satyajit Beura, Chetti Prabhakar
356 [GO] 2020―May―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
357 [GO] 2020―May―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
358 [GO] 2020―May―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
359 [GO] 2020―May―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)
360 [GO] 2020―May―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
361 [GO] 2020―May―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)
362 [GO] 2020―May―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)
363 [GO] 2020―May―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
364 [GO] 2020―May―13 Using X-ray Images and Deep Learning for Automated Detection of Coronavirus Disease Khalid Elasnaoui, Youness Chawki
365 [GO] 2020―May―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
366 [GO] 2020―May―12 Remdesivir in the treatment of Coronavirus Disease 2019 (COVID-19): A simplified summary Mohamed A. Hendaus
367 [GO] 2020―May―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
368 [GO] 2020―May―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
369 [GO] 2020―May―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
370 [GO] 2020―May―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
371 [GO] 2020―May―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
372 [GO] 2020―May―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)
373 [GO] 2020―May―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
374 [GO] 2020―May―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
375 [GO] 2020―May―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
376 [GO] 2020―May―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
377 [GO] 2020―Apr―29 Stilbene-based Natural Compounds as Promising Drug Candidates against COVID-19 Hussain Mustatab Wahedi, Sajjad Ahmad, Sumra Wajid Abbasi
378 [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
379 [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)
380 [GO] 2020―Apr―28 Natural products may interfere with SARS-CoV-2 attachment to the host cell Abdo A Elfiky
381 [GO] 2020―Apr―27 SARS-CoV-2 RNA dependent RNA polymerase (RdRp) targeting: An in silico perspective Abdo A Elfiky
382 [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
383 [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)
384 [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
385 [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
386 [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
387 [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
388 [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)
389 [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)
390 [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)
391 [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)
392 [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
393 [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
394 [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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