Identification of novel inhibitors of SARS-CoV-2 main protease (M^pro ) from Withania sp. by molecular docking and molecular dynamics simulation.

ABSTRACT: Since December 2019, coronavirus disease (COVID-19) has claimed the lives of millions of people across the globe. To date, no medicine is available for the responsible virus SARS-CoV-2. 3CLpro, that is, 3-chymotrypsin-like protease, the main protease (M^pro ), has an important role in cleaving pp1a and pp1ab polyproteins. This M^pro serves as an important target in drug designing against COVID-19. Herein, the study includes the investigation, screening, and identification of potent leads from (Withania sps.), against SARS-CoV-2, using virtual screening, molecular docking, and molecular dynamics (MD) simulations. Seventy-three natural compounds from this important medicinal plant were screened. The Binding affinity was used to identify the most probable target to inhibit

SUBMITTER: Verma S 

PROVIDER: S-EPMC8427081 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature