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 (M pro ) and spike protein of the virus with respective binding free energy of À 41.07 and À 40.76 kcal mol À 1 . Molecular dynam… Show more
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