Identification of potential molecules against COVID-19 main protease through structure-guided virtual screening approach.

ABSTRACT: The pandemic caused by novel coronavirus disease 2019 (COVID-19) infecting millions of populations worldwide and counting, has demanded quick and potential therapeutic strategies. Current approved drugs or molecules under clinical trials can be a good pool for repurposing through in-silico techniques to quickly identify promising drug candidates. The structural information of recently released crystal structures of main protease (M^pro) in APO and complex with inhibitors, N3, and 13b molecules was utilized to explore the binding site architecture through Molecular dynamics (MD) simulations. The stable state of M^pro was used to conduct extensive virtual screening of the aforementioned drug pool. Considering the recent success of HIV protease molecules, we also us

SUBMITTER: Mittal L 

PROVIDER: S-EPMC7256355 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature