ABSTRACT
Shorea hemsleyana (King) King ex Foxw is used to treat various ailments in humans. Numerous biological activities have been reported previously. The current study sought to identify S. hemsleyana phyto-derived anti-viral compounds against the SARS-CoV-2 main protease to gain insight into the molecular interactions. In the present research, nine compounds obtained from the PubChem database are examined via molecular docking. Docking experiments were conducted using the AutoDock Vina tool. The Swiss ADME and DruLito servers were used for drug-like predictions. Our research shows that the phytoconstituents of S. hemsleyana, namely, Hemsleyanol-A and Hemsleyanoside-A, may act against SARS CoV-2 main protease with the binding affinity of - 7.6 and - 6.8 kcal/mol respectively, which were further validated by molecular dynamics (MD) simulations and end-state binding energy calculations. These phytocompounds could be used in contemporary strategies to develop effective medicines from natural sources. The identified substances are potential anti-viral agents. However, in vitro studies are necessary to assess their effectiveness against SARS-CoV-2.