Abstract
A novel coronavirus (SARS-CoV2) has caused a major outbreak in humans around the globe, and it became a severe threat to human healthcare than all other infectious diseases. Researchers were urged to discover and test various approaches to control and prevent such a deadly disease. Considering the emergency and necessity, we screened reported antiviral compounds present in the traditional Indian medicinal plants for the inhibition of SARS-CoV2 main protease. In this study, we used molecular docking to screen 41 reported antiviral compounds that exist in Indian medicinal plants and shown amentoflavone from the plant Torreyanucifera with a higher docking score. Furthermore, we performed a 40 ns atomic molecular dynamics simulation and free binding energy calculations to explore the stability of the top five protein-ligand complexes. Through the article, we insist that the amentoflavone, hypericin and Torvoside H from the traditional Indian medicinal plants may be used as a potential inhibitor of SARS-CoV2 main protease and further biochemical experiments could shed light on understanding the mechanism of inhibition by these plant-derived antiviral compounds.Communicated by Ramaswamy H. Sarma.
Keywords: SARS-CoV2; drug design; main protease; medicinal plants; molecular docking and dynamics.
【저자키워드】 SARS-CoV2, main protease, drug design, medicinal plants, molecular docking and dynamics., 【초록키워드】 Infectious diseases, Diseases, Antiviral, drug design, Human, molecular docking, Antiviral compounds, molecular dynamics, protease, binding energy, Molecular dynamics simulation, Novel coronavirus, stability, Screen, outbreak, healthcare, experiment, plant, inhibitor, disease, mechanism, Hypericin, Emergency, other infectious diseases, Complexes, biochemical, article, docking score, Antiviral compound, FIVE, Prevent, SARS-CoV2 main protease, shown, performed, caused, approach, globe, reported, screened, atomic, protein-ligand, 【제목키워드】 Antiviral compound,