Repurposing of FDA-approved drugs against active site and potential allosteric drug-binding sites of COVID-19 main protease.

ABSTRACT: The novel coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) still has serious negative effects on health, social life, and economics. Recently, vaccines from various companies have been urgently approved to control SARS-CoV-2 infections. However, any specific antiviral drug has not been confirmed so far for regular treatment. An important target is the main protease (M^pro ), which plays a major role in replication of the virus. In this study, Gaussian and residue network models are employed to reveal two distinct potential allosteric sites on M^pro that can be evaluated as drug targets besides the active site. Then, Food and Drug Administration (FDA)-approved drugs are docked to three distinct sites with flexible

SUBMITTER: Yuce M 

PROVIDER: S-EPMC8441840 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature