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57 Results       Page 1

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Springer-Verlag: Molecular Diversity
  original article Date Title Authors   All Authors
1 [GO] 2023―Nov―09 An efficient eco-friendly, simple, and green synthesis of some new spiro-N-(4-sulfamoyl-phenyl)-1,3,4-thiadiazole-2-carboxamide derivatives as potential inhibitors of SARS-CoV-2 proteases: drug-likeness, pharmacophore, molecular docking, and DFT exploration Ahmed M. El-Saghier, Souhaila S. Enaili, Aly Abdou, Asmaa M. Kadry
2 [GO] 2023―Nov―07 An in-silico scaffold- hopping approach to design novel inhibitors against gp130: A potential therapeutic application in cancer and Covid-19 Alankar Roy, Ishani Paul, Shreya Luharuka, Sujay Ray
3 [GO] 2023―Jul―22 In-vitro antiviral activity and in-silico targeted study of quinoline-3-carboxylate derivatives against SARS-Cov-2 isolate Ravi Kumar Mittal, Priyank Purohit, Murugesan Sankaranarayanan, Mohammed Muzaffar-Ur-Rehman, Donatella Taramelli, Lucia Signorini, et al. (+2)
4 [GO] 2023―Feb―24 Machine learning combines atomistic simulations to predict SARS-CoV-2 Mpro inhibitors from natural compounds Trung Hai Nguyen, Quynh Mai Thai, Minh Quan Pham, Pham Thi Hong Minh, Huong Thi Thu Phung
5 [GO] 2022―Dec―22 Pharmacoinformatic approach to identify potential phytochemicals against SARS-CoV-2 spike receptor-binding domain in native and variants of concern Raj Kumar Chinnadurai, Saravanaraman Ponne, Loganathan Chitra, Rajender Kumar, Palvannan Thayumanavan, Balanehru Subramanian
6 [GO] 2022―Dec―01 Evaluation of action of steroid molecules on SARS-CoV-2 by inhibiting NSP-15, an endoribonuclease Anantha Krishnan Dhanabalan, Sriram Srinivasa Raghavan, Selvakumar Rajendran, Velavan Ramasamy, Shaik Abdul Azeez Abdul, Nandhagopal Narayanasamy, Gunasekaran Krishnasamy
7 [GO] 2022―Nov―18 Nanobody-peptide-conjugate (NPC) for passive immunotherapy against SARS-CoV-2 variants of concern (VoC): a prospective pan-coronavirus therapeutics Mamta Panda, Elora Kalita, Satyendra Singh, Ketan Kumar, Vijay Kumar Prajapati
8 [GO] 2022―Nov―10 2,4-Dihydroxycinnamic acid as spike ACE2 inhibitor and apigenin as RdRp inhibitor in Nimbamritadi Panchatiktam Kashayam against COVID-19: an in silico and in vitro approach Maneesha Murali, Bhagyalakshmi Nair, V. R. Vishnu, T. P. Aneesh, Lekshmi R. Nath
9 [GO] 2022―Sep―03 Retraction Note: CoViTris2020 and ChloViD2020: a striking new hope in COVID-19 therapy Amgad M. Rabie
10 [GO] 2022―Aug―29 Correction to: Setomimycin as a potential molecule for COVID-19 target: in silico approach and in vitro validation Ravi S. Manhas, Harshita Tiwari, Mateen Noor, Ajaz Ahmed, Jyoti Vishwakarma, Raja B. M. Tripathi, et al. (+5)
11 [GO] 2022―Aug―18 Computational studies indicated the effectiveness of human metabolites against SARS-Cov-2 main protease Rajarshi Roy, Md Fulbabu Sk, Omprakash Tanwar, Parimal Kar
12 [GO] 2022―Jun―23 In silico drug repurposing for coronavirus (COVID-19): screening known HCV drugs against the SARS-CoV-2 spike protein bound to angiotensin-converting enzyme 2 (ACE2) (6M0J) Konstantinos G. Kalamatianos
13 [GO] 2022―Jun―12 Targeting SARS-CoV-2 non-structural protein 13 via helicase-inhibitor-repurposing and non-structural protein 16 through pharmacophore-based screening Md. Nazmus Samdani, Niaz Morshed, Rumman Reza, Muhammad Asaduzzaman, Abul Bashar Mir Md. Khademul Islam
14 [GO] 2022―May―31 Amentoflavone derivatives significantly act towards the main protease (3CLPRO/MPRO) of SARS-CoV-2: in silico admet profiling, molecular docking, molecular dynamics simulation, network pharmacology Dipta Dey, Rajib Hossain, Partha Biswas, Priyanka Paul, Md. Aminul Islam, Tanzila Ismail Ema, et al. (+6)
15 [GO] 2022―May―27 Setomimycin as a potential molecule for COVID-19 target: in silico approach and in vitro validation Ravi S. Manhas, Harshita Tiwari, Mateen Noor, Ajaz Ahmed, Jyoti Vishwakarma, Raja B. M. Tripathi, et al. (+5)
16 [GO] 2022―May―04 Discovery of adapalene and dihydrotachysterol as antiviral agents for the Omicron variant of SARS-CoV-2 through computational drug repurposing Ozkan Fidan, Somdutt Mujwar, Mateusz Kciuk
17 [GO] 2022―Mar―08 Chemical composition and therapeutic mechanism of Xuanbai Chengqi Decoction in the treatment of COVID-19 by network pharmacology, molecular docking and molecular dynamic analysis Liming Fan, Shuai Feng, Ting Wang, Xinli Ding, Xinxin An, Zhen Wang, et al. (+4)
18 [GO] 2022―Mar―03 Defective ORF8 dimerization in SARS-CoV-2 delta variant leads to a better adaptive immune response due to abrogation of ORF8-MHC1 interaction Armi M. Chaudhari, Indra Singh, Madhvi Joshi, Amrutlal Patel, Chaitanya Joshi
19 [GO] 2022―Feb―18 Computer simulations on oxidative stress-induced reactions in SARS-CoV-2 spike glycoprotein: a multi-scale approach Oscar Bertran, Didac Martí, Juan Torras, Pau Turon, Carlos Alemán
20 [GO] 2022―Feb―13 Probing marine brown macroalgal phlorotannins as antiviral candidate against SARS-CoV-2: molecular docking and dynamics simulation approach Sathaiah Gunaseelan, Malaisamy Arunkumar, Manikka Kubendran Aravind, Santhalingam Gayathri, Senthil Rajkeerthana, Verma Mohankumar, et al. (+2)
21 [GO] 2022―Feb―09 Computational prediction of the effect of mutations in the receptor-binding domain on the interaction between SARS-CoV-2 and human ACE2 Ismail Celik, Abbas Khan, Fenny Martha Dwivany, Dong-Qing Wei, Trina Ekawati Tallei
22 [GO] 2022―Jan―10 A new glimpse on the active site of SARS-CoV-2 3CLpro, coupled with drug repurposing study Jurica Novak, Vladimir A. Potemkin
23 [GO] 2022―Jan―09 Pharmacophore screening to identify natural origin compounds to target RNA-dependent RNA polymerase (RdRp) of SARS-CoV2 Avinash Mishra, Anurag S. Rathore
24 [GO] 2022―Jan―07 Multi-scale mechanism of antiviral drug-alike phytoligands from Ayurveda in managing COVID-19 and associated metabolic comorbidities: insights from network pharmacology Neha Choudhary, Vikram Singh
25 [GO] 2021―Oct―13 Computational investigation of drug bank compounds against 3C-like protease (3CLpro) of SARS-CoV-2 using deep learning and molecular dynamics simulation Tushar Joshi, Priyanka Sharma, Shalini Mathpal, Tanuja Joshi, Priyanka Maiti, Mahesha Nand, et al. (+2)
26 [GO] 2021―Sep―30 Repurposing the antibacterial drugs for inhibition of SARS-CoV2-PLpro using molecular docking, MD simulation and binding energy calculation Rohit Patel, Jignesh Prajapati, Priyashi Rao, Rakesh M. Rawal, Meenu Saraf, Dweipayan Goswami
27 [GO] 2021―Sep―04 Structure-based virtual screening, in silico docking, ADME properties prediction and molecular dynamics studies for the identification of potential inhibitors against SARS-CoV-2 Mpro Anbuselvam Mohan, Nicole Rendine, Mohammed Kassim Sudheer Mohammed, Anbuselvam Jeeva, Hai-Feng Ji, Venkateswara Rao Talluri
28 [GO] 2021―Jul―09 Hemagglutinin-esterase cannot be considered as a candidate for designing drug against COVID-19 Milad Zandi, Saber Soltani
29 [GO] 2021―Jul―02 In silico analysis and identification of antiviral coumarin derivatives against 3-chymotrypsin-like main protease of the novel coronavirus SARS-CoV-2 Rahman Abdizadeh, Farzin Hadizadeh, Tooba Abdizadeh
30 [GO] 2021―Jun―24 New insights into the catalytic mechanism of the SARS-CoV-2 main protease: an ONIOM QM/MM approach Henrique S. Fernandes, Sérgio F. Sousa, Nuno M. F. S. A. Cerqueira
31 [GO] 2021―Jun―12 Potential phytochemical inhibitors of SARS-CoV-2 helicase Nsp13: a molecular docking and dynamic simulation study R. P. Vivek-Ananth, Sankaran Krishnaswamy, Areejit Samal
32 [GO] 2021―Jun―09 Investigating the active compounds and mechanism of HuaShi XuanFei formula for prevention and treatment of COVID-19 based on network pharmacology and molecular docking analysis Juan Wang, Wen Ge, Xin Peng, Lixia Yuan, Shuaibing He, Xuyan Fu
33 [GO] 2021―May―18 Meticulous assessment of natural compounds from NPASS database for identifying analogue of GRL0617, the only known inhibitor for SARS-CoV2 papain-like protease (PLpro) using rigorous computational workflow Paritosh Parmar, Priyashi Rao, Abhilasha Sharma, Arpit Shukla, Rakesh M. Rawal, Meenu Saraf, et al. (+2)
34 [GO] 2021―May―07 Identification of phytocompounds from Houttuynia cordata Thunb. as potential inhibitors for SARS-CoV-2 replication proteins through GC-MS/LC-MS characterization, molecular docking and molecular dynamics simulation Sanjib Kumar Das, Saurov Mahanta, Bhaben Tanti, Hui Tag, Pallabi Kalita Hui
35 [GO] 2021―Apr―15 Identification of potential plant-based inhibitor against viral proteases of SARS-CoV-2 through molecular docking, MM-PBSA binding energy calculations and molecular dynamics simulation Bhaskarjyoti Gogoi, Purvita Chowdhury, Nabajyoti Goswami, Neelutpal Gogoi, Tufan Naiya, Pankaj Chetia, et al. (+5)
36 [GO] 2021―Apr―12 Structure-based identification of SARS-CoV-2 main protease inhibitors from anti-viral specific chemical libraries: an exhaustive computational screening approach Shovonlal Bhowmick, Achintya Saha, Sameh Mohamed Osman, Fatmah Ali Alasmary, Tahani Mazyad Almutairi, Md Ataul Islam
37 [GO] 2021―Apr―06 Identifying structural-functional analogue of GRL0617, the only well-established inhibitor for papain-like protease (PLpro) of SARS-CoV2 from the pool of fungal metabolites using docking and molecular dynamics simulation Priyashi Rao, Rohit Patel, Arpit Shukla, Paritosh Parmar, Rakesh M. Rawal, Meenu Saraf, Dweipayan Goswami
38 [GO] 2021―Mar―30 Pharmacoinformatics-based identification of transmembrane protease serine-2 inhibitors from Morus Alba as SARS-CoV-2 cell entry inhibitors Anshul Shakya, Rupesh V. Chikhale, Hans Raj Bhat, Fatmah Ali Alasmary, Tahani Mazyad Almutairi, Surajit Kumar Ghosh, et al. (+4)
39 [GO] 2021―Mar―25 In silico evaluation of potential inhibitory activity of remdesivir, favipiravir, ribavirin and galidesivir active forms on SARS-CoV-2 RNA polymerase Ismail Celik, Meryem Erol, Zekeriya Duzgun
40 [GO] 2021―Mar―06 Exploring naphthyl derivatives as SARS-CoV papain-like protease (PLpro) inhibitors and its implications in COVID-19 drug discovery Sk. Abdul Amin, Kalyan Ghosh, Samayaditya Singh, Insaf Ahmed Qureshi, Tarun Jha, Shovanlal Gayen
41 [GO] 2021―Feb―14 Molecular docking, binding mode analysis, molecular dynamics, and prediction of ADMET/toxicity properties of selective potential antiviral agents against SARS-CoV-2 main protease: an effort toward drug repurposing to combat COVID-19 Himanshu Rai, Atanu Barik, Yash Pal Singh, Akhil Suresh, Lovejit Singh, Gourav Singh, et al. (+3)
42 [GO] 2021―Jan―25 Computational assessment of saikosaponins as adjuvant treatment for COVID-19: molecular docking, dynamics, and network pharmacology analysis Rupesh Chikhale, Saurabh K. Sinha, Manish Wanjari, Nilambari S. Gurav, Muniappan Ayyanar, Satyendra Prasad, et al. (+4)
43 [GO] 2021―Jan―05 First structure-activity relationship analysis of SARS-CoV-2 virus main protease (Mpro) inhibitors: an endeavor on COVID-19 drug discovery Sk. Abdul Amin, Suvankar Banerjee, Samayaditya Singh, Insaf Ahmed Qureshi, Shovanlal Gayen, Tarun Jha
44 [GO] 2021―Jan―05 COVID-19: inflammatory responses, structure-based drug design and potential therapeutics Neetu Tripathi, Neeraj Tripathi, Manoj Kumar Goshisht
45 [GO] 2021―Jan―04 Identification of novel inhibitors of angiotensin-converting enzyme 2 (ACE-2) receptor from Urtica dioica to combat coronavirus disease 2019 (COVID-19) Shobha Upreti, Jyoti Sankar Prusty, Satish Chandra Pandey, Awanish Kumar, Mukesh Samant
46 [GO] 2021―Jan―04 Curse of La Corona: unravelling the scientific and psychological conundrums of the 21st century pandemic Arpit Shukla, Paritosh Parmar, Gitanjali Kapoor, Dweipayan Goswami, Chaitanya Kumar Jha, Baldev Patel, Meenu Saraf
47 [GO] 2021―Jan―03 CoViTris2020 and ChloViD2020: a striking new hope in COVID-19 therapy Amgad M. Rabie
48 [GO] 2021―Jan―03 The anti-HCV, Sofosbuvir, versus the anti-EBOV Remdesivir against SARS-CoV-2 RNA dependent RNA polymerase in silico Abdo A. Elfiky, Eman B. Azzam, Medhat W. Shafaa
49 [GO] 2021―Jan―02 Designing of peptide aptamer targeting the receptor-binding domain of spike protein of SARS-CoV-2: an in silico study Arpita Devi, Nyshadham S. N. Chaitanya
50 [GO] 2020―Nov―25 Computational guided identification of a citrus flavonoid as potential inhibitor of SARS-CoV-2 main protease Neelutpal Gogoi, Purvita Chowdhury, Ashis Kumar Goswami, Aparoop Das, Dipak Chetia, Bhaskarjyoti Gogoi
51 [GO] 2020―Nov―17 Molecular docking studies, molecular dynamics and ADME/tox reveal therapeutic potentials of STOCK1N-69160 against papain-like protease of SARS-CoV-2 Olusola Olalekan Elekofehinti, Opeyemi Iwaloye, Sunday Solomon Josiah, Akeem Olalekan Lawal, Moses Orimoloye Akinjiyan, Esther Opeyemi Ariyo
52 [GO] 2020―Oct―20 Using Chou’s 5-steps rule to study pharmacophore-based virtual screening of SARS-CoV-2 Mpro inhibitors Hemlata Pundir, Tanuja Joshi, Tushar Joshi, Priyanka Sharma, Shalini Mathpal, Subhash Chandra, Sushma Tamta
53 [GO] 2020―Sep―30 A multimodal deep learning-based drug repurposing approach for treatment of COVID-19 Seyed Aghil Hooshmand, Mohadeseh Zarei Ghobadi, Seyyed Emad Hooshmand, Sadegh Azimzadeh Jamalkandi, Seyed Mehdi Alavi, Ali Masoudi-Nejad
54 [GO] 2020―Sep―29 Identification of potential inhibitors of coronavirus hemagglutinin-esterase using molecular docking, molecular dynamics simulation and binding free energy calculation Chirag N. Patel, Sivakumar Prasanth Kumar, Himanshu A. Pandya, Rakesh M. Rawal
55 [GO] 2020―Sep―02 Therapeutics for COVID-19: from computation to practices-where we are, where we are heading to Probir Kumar Ojha, Supratik Kar, Jillella Gopala Krishna, Kunal Roy, Jerzy Leszczynski
56 [GO] 2020―Jul―31 Identification of potential Mpro inhibitors for the treatment of COVID-19 by using systematic virtual screening approach Ashish M. Kanhed, Dushyant V. Patel, Divya M. Teli, Nirav R. Patel, Mahesh T. Chhabria, Mange Ram Yadav
57 [GO] 2020―Jun―29 Structure-based screening of novel lichen compounds against SARS Coronavirus main protease (Mpro) as potentials inhibitors of COVID-19 Tanuja Joshi, Priyanka Sharma, Tushar Joshi, Hemlata Pundir, Shalini Mathpal, Subhash Chandra
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57 Results       Page 1


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