SARS-CoV-2 M^pro inhibitors: identification of anti-SARS-CoV-2 M^pro compounds from FDA approved drugs.

ABSTRACT: Recent outbreak of COVID-19 pandemic caused by severe acute respiratory syndrome-Coronavirus-2 (SARS-CoV-2) has raised serious global concern for public health. The viral main 3-chymotrypsin-like cysteine protease (M^pro), known to control coronavirus replication and essential for viral life cycle, has been established as an essential drug discovery target for SARS-CoV-2. Herein, we employed computationally screening of Druglib database containing FDA approved drugs against active pocket of SARS-CoV-2 M^pro using MTiopen screen web server, yields a total of 1051 FDA approved drugs with docking energy >-7 kcal/mol. The top 10 screened potential compounds against SARS-CoV-2 M^pro were then studied by re-docking, binding affinity, intermolecular interaction, and

SUBMITTER: Bharadwaj S 

PROVIDER: S-EPMC7651494 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature