Computational basis of SARS-CoV 2 main protease inhibition: an insight from molecular dynamics simulation based findings.

ABSTRACT: The coronavirus disease 2019 (COVID-19) pandemic is caused by newly discovered severe acute respiratory syndrome-coronavirus 2 (SARS-CoV-2). One of the striking targets amongst all the proteins in coronavirus is the main protease (M^pro), as it plays vital biological roles in replication and maturation of the virus, and hence the potential target. The aim of this study is to repurpose the Food and Drug Administration (FDA) approved molecules via computer-aided drug designing against M^pro (PDB ID: 6Y2F) of SARS CoV-2 due to its high x-ray resolution of 1.95 Å as compared to other published M^prostructures. High Through Virtual Screening (HTVS) of 2456 FDA approved drugs using structure-based docking were analyzed. Molecular Dynamics simulations were per

SUBMITTER: Avti P 

PROVIDER: S-EPMC8127165 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature