Proposing a fungal metabolite-Flaviolin as a potential inhibitor of 3CLpro of novel coronavirus SARS-CoV2 using docking and molecular dynamics

TL;DR

This study identifies Flaviolin, a fungal metabolite, as a promising inhibitor of the SARS-CoV-2 3CLpro enzyme through computational docking and molecular dynamics simulations, suggesting potential therapeutic value.

Contribution

The paper introduces Flaviolin as a novel candidate inhibitor of SARS-CoV-2 3CLpro based on computational analysis, expanding potential antiviral options.

Findings

Flaviolin shows strong binding affinity to 3CLpro in docking studies.

Molecular dynamics simulations support stable interaction between Flaviolin and 3CLpro.

Proposes Flaviolin as a potential lead compound for COVID-19 drug development.

Abstract

Here after performing docking and molecular dynamics of various small molecules derived as a secondary metabolite from fungi, we propose Flaviolin to act as potent inhibitor of 3-chymotrypsin (3C) like protease (3CLpro) of noval corona virus SARS-CoV2 responsible for pandemic condition caused by coronavirus disease 2019 (COVID-19).