Identification of potential SARS-CoV-2 M^pro inhibitors integrating molecular docking and water thermodynamics.

ABSTRACT: The COVID-19 pandemic is an ongoing global health emergency caused by a newly discovered coronavirus SARS-CoV-2. The entire scientific community across the globe is working diligently to tackle this unprecedented challenge. In silico studies have played a crucial role in the current situation by expediting the process of identification of novel potential chemotypes targeting the viral receptors. In this study, we have made efforts to identify molecules that can potentially inhibit the SARS-CoV-2 main protease (M^pro) using the high-resolution crystal structure of SARS-CoV-2 M^pro. The SARS-CoV-2 M^pro has a large flexible binding pocket that can accommodate various chemically diverse ligands but a complete occupation of the binding cavity is necessary f

SUBMITTER: Sobhia ME 

PROVIDER: S-EPMC7876914 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature