Computational molecular docking and virtual screening revealed promising SARS-CoV-2 drugs

M Hosseini, W Chen, D Xiao… - Precision clinical medicine, 2021 - academic.oup.com
… In summary, our computational molecular docking approach and virtual screening identified
some promising candidate SARS-CoV-2 inhibitors that may be considered for further clinical …

Computational screening of antagonists against the SARS-CoV-2 (COVID-19) coronavirus by molecular docking

R Yu, L Chen, R Lan, R Shen, P Li - International journal of antimicrobial …, 2020 - Elsevier
… In the current spread of novel coronavirus (SARS-CoV-2), antiviral drug discovery is of … by
molecular docking with the structural protein and non-structural protein sites of new coronavirus

An investigation into the identification of potential inhibitors of SARS-CoV-2 main protease using molecular docking study

S Das, S Sarmah, S Lyndem… - Journal of Biomolecular …, 2021 - Taylor & Francis
… The inhibition of the SARS-CoV-2 main protease is necessary for the blockage of the viral …
a blind molecular docking approach to identify the possible inhibitors of the SARS-CoV-2 main …

[HTML][HTML] Molecular docking and dynamic simulations for antiviral compounds against SARS-CoV-2: A computational study

KA Peele, CP Durthi, T Srihansa, S Krupanidhi… - Informatics in medicine …, 2020 - Elsevier
The aim of this study was to develop an appropriate anti-viral drug against the SARS-CoV-2
virus. An immediately qualifying strategy would be to use existing powerful drugs from …

A molecular docking study of EGCG and theaflavin digallate with the druggable targets of SARS-CoV-2

S Mhatre, S Naik, V Patravale - Computers in biology and medicine, 2021 - Elsevier
… with the possible binding sites of SARS-CoV-2, we performed molecular docking studies. …
molecular docking studies of EGCG and TF3 with possible active binding sites of SARS-CoV

[HTML][HTML] Molecular docking reveals ivermectin and remdesivir as potential repurposed drugs against SARS-CoV-2

AF Eweas, AA Alhossary… - Frontiers in Microbiology, 2021 - frontiersin.org
… activity against SARS-CoV-2. … molecular docking in order to assess the binding affinity
of different viral proteins to different drugs with potential antiviral activities against SARS-CoV

[HTML][HTML] Molecular docking analysis of rutin reveals possible inhibition of SARS-CoV-2 vital proteins

F Rahman, S Tabrez, R Ali, AS Alqahtani… - Journal of traditional and …, 2021 - Elsevier
Molecular docking is one of the most popular methods in the field of computer-aided …
Molecular docking is used to identify Rutin as a potentially active phytochemical against SARS CoV-…

Molecular docking analysis of selected natural products from plants for inhibition of SARS-CoV-2 main protease

MH Sampangi-Ramaiah, R Vishwakarma… - Current Science, 2020 - JSTOR
In this article, we report results of a molecular docking analysis of commonly occurring natural
product compounds against COVID-19 6LU7 and 6Y2E proteases. Our results show that …

[HTML][HTML] Molecular docking analysis of selected phytochemicals against SARS-CoV-2 Mpro receptor

S Garg, A Anand, Y Lamba, A Roy - Vegetos, 2020 - Springer
SARS-CoV-2. Lipinski’s rule was taken as the foundation for initial screening. Shortlisted …
were subjected to molecular docking study with M pro receptor present in SARS-CoV-2. The …

[HTML][HTML] Molecular Docking Studies on the Anti-viral Effects of Compounds From Kabasura Kudineer on SARS-CoV-2 3CLpro

S Vincent, S Arokiyaraj, M Saravanan… - Frontiers in molecular …, 2020 - frontiersin.org
… In the present research, the molecular docking analysis affirmed that all the ligands from
the natural compounds interacted with the active site of the target protease. The nature and …