In Silico Screening of Plant-Derived Anti-virals from Shorea hemsleyana (King) King ex Foxw Against SARS CoV-2 Main Protease

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