An In-silico Screening Strategy to the Prediction of New Inhibitors of COVID-19 M^pro Protein.

ABSTRACT: The coronavirus disease-2019 (COVID-19) was first recognized in Wuhan, China, and quickly spread worldwide. Between all proposed research guidelines, inhibition of the main protease (M^pro) protein of the virus will be one of the main strategies for COVID-19 treatment. The present work was aimed to perform a computational study on FDA-approved drugs, similar to piperine scaffold, to find possible M^pro inhibitors. Firstly, virtual screening studies were performed on a library of FDA-approved drugs (43 medicinal compounds, similar to piperine scaffold). Among imported 43 drugs to virtual screening, 34 compounds were extracted. Four top-ranked drugs in terms of the highest interactions and the lowest binding energy were selected for the IFD study. Among these selections,

SUBMITTER: Abbasi M 

PROVIDER: S-EPMC8842622 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature