Identification of potent COVID-19 main protease (MPRO) inhibitors from flavonoids

Abstract

<title>Abstract</title> COVID-19 epidemic that commenced in Wuhan in December 2019 has spread worldwide within a few months. Currently, there are no targeted therapeutics and effective treatment options remain very limited. Mpro is a key CoV enzyme, which plays a pivotal role in viral replication and transcription, making it an attractive drug target for this virus. This study was conducted to evaluate the efficacy of flavonoids as drug target molecules against COVID-19 Mpro by molecular docking study. COVID-19 Mpro was docked with 14 flavonoid compounds as well as 4 already existing drugs and the binding energies were determined.Based on the results,we have identified two potential flavonoids with high binding capacity and possible drug candidates. This study will pave a way for doing advanced experimental research to evaluate the real medicinal potential of these compounds to cure COVID-19.