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Molecular dynamics and in silico mutagenesis on the reversible inhibitor-bound SARS-CoV-2 main protease complexes reveal the role of lateral pocket in enhancing the ligand affinity

The 2019 novel coronavirus pandemic caused by SARS-CoV-2 remains a serious health threat to humans and there is an urgent need to develop therapeutics against this deadly virus. Recent scientific evidences have suggested that the main protease (M(pro)) enzyme in SARS-CoV-2 can be an ideal drug targe...

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Detalles Bibliográficos
Autores principales:	Weng, Ying Li, Naik, Shiv Rakesh, Dingelstad, Nadia, Lugo, Miguel R., Kalyaanamoorthy, Subha, Ganesan, Aravindhan
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8016996/ https://www.ncbi.nlm.nih.gov/pubmed/33795718 http://dx.doi.org/10.1038/s41598-021-86471-0

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