ABSTRACT
The ability of alcohol extracted constituents from the leaves of Clerodendrum paniculatum to inhibit SARS‐CoV‐2 was investigated through various computational methods like docking, molecular dynamic simulations and pharmacokinetic predictions. Of the various active constituents, quercetin was identified as a potent inhibitor that can bind strongly to the active site of main protease (Mpro) and spike protein of the virus with respective binding free energy of −41.07 and −40.76 kcal mol−1. Molecular dynamic simulations also supported the binding interactions by the presence of strong hydrogen bonding interactions with the key residues in the binding pocket of the target protein. The results were ascertained experimentally by evaluating the inhibition potential of the extract against spike and Mpro proteins of SARS‐CoV‐2. [ FROM AUTHOR]