In silico molecular docking studies and ADME/T analysis of Some Flavonoids against the target of Mpro inCOVID-19

Abstract

COVID-19 may be a devastating global pandemic round the world. While the bulk of infected cases appear mild, in some cases individuals present respiratory complications with possible serious lung damage. This virus can infect both animals and other people and its control are very difficult because there's no effective vaccine or drugs available in markets for the treatments for COVID-19 so far. During this study we docked the flavonoids against the target protein Mpro(6lu7) shows the binding energy between -8.68 kcal/mole to -6. 68 kcal/mol compare to native ligand (PRD_002214). The compounds Catechins, Luteoforol, Sappanchal-cone, Baicalein, Vitexin, Chrysosplenol, 5,6,7-Trimeth-oxyflavone showed almost equal binding energy towards the native ligand except Genistein. Our analyses revealed that the highest nine hits might function potential anti- SARS-CoV-2 lead molecules for further innovation and drug development process to combat COVID-19 also nearly as good drug likeness properties studied supported the Lipinski’s rules of 5.