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?:abstract
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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
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?:doi
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10.1080/07391102.2020.1834457
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?:journal
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Journal_of_biomolecular_structure_&_dynamics
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document_parses/pdf_json/e1cdb5c0cb12877d18b5a9f643fdf9f9431ca199.json
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document_parses/pmc_json/PMC7594188.xml.json
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?:title
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Structural basis for the inhibition of SARS-CoV2 main protease by Indian medicinal plant-derived antiviral compounds
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