Identification of bioactive molecules from tea plant as SARS-CoV-2 main protease inhibitors.

ABSTRACT: The SARS-CoV-2 is the causative agent of COVID-19 pandemic that is causing a global health emergency. The lack of targeted therapeutics and limited treatment options have triggered the scientific community to develop new vaccines or small molecule therapeutics against various targets of SARS-CoV-2. The main protease (Mpro) is a well characterized and attractive drug target because of its crucial role in processing of the polyproteins which are required for viral replication. In order to provide potential lead molecules against the Mpro for clinical use, we docked a set of 65 bioactive molecules of Tea plant followed by exploration of the vast conformational space of protein-ligand complexes by long term molecular dynamics (MD) simulations (1.50 µs). Top three bioactive molecules (Oolonghom

SUBMITTER: Bhardwaj VK 

PROVIDER: S-EPMC7256349 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature