In Silico Analysis of Flavonol Compound Against Mpro COVID-19

Abstract

Abstract. Mpro (main protease) is a protein that mediates the replication and transcription processes in viruses. Flavonols are flavonoid-derived compounds derived from Indonesian natural ingredients with potent antibacterial, anticancer, and antioxidant properties. This study aims to use molecular docking to investigate flavonol's potential as an inhibitor of SARS-CoV-2 main protease. The ligand structure was drawn using Avogadro, while the protein structure was retrieved from www.rcsb.org using the protein data bank (PDB) ID 6LU7. The docking method is validated by redocking the protein and native ligands to get an RMSD value of less than 2 Ǻ. Bond energy for re-docking of native N3 ligands was -9.34 kcal/mol, and bond energy for molecular docking of flavonol compounds ranged from -8.51 to -8.47 kcal/mol. Based on bond energy value, compounds with Mpro inhibitor potential were 4',7-dihydroxy 3-ethoxy flavonol compounds.