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

The importance of the main protease (M(pro)) enzyme of SARS-CoV-2 in the digestion of viral polyproteins introduces M(pro) as an attractive drug target for antiviral drug design. This study aims to carry out the molecular docking, molecular dynamics studies, and prediction of ADMET properties of sel...

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Bibliographic Details
Published in:Mol Divers
Main Authors: Rai, Himanshu, Barik, Atanu, Singh, Yash Pal, Suresh, Akhil, Singh, Lovejit, Singh, Gourav, Nayak, Usha Yogendra, Dubey, Vikash Kumar, Modi, Gyan
Format: Artigo
Language:Inglês
Published: Springer International Publishing 2021
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Original Article
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC7882058/
https://ncbi.nlm.nih.gov/pubmed/33582935
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s11030-021-10188-5
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