Identification of polyphenols from<i>Broussonetia papyrifera</i>as SARS CoV-2 main protease inhibitors using<i>in silico</i>docking and molecular dynamics simulation approaches
Rajesh Ghosh, Ayon Chakraborty, Ashis Biswas, Snehasis Chowdhuri
Abstract
had interaction with both the catalytic residues (His41 and Cys145) of Mpro and exhibited good binding affinity (-7.6 to -8.2 kcal/mol). Molecular dynamic simulations (100 ns) revealed that all Mpro-polyphenol complexes are more stable, conformationally less fluctuated; slightly less compact and marginally expanded than Mpro-darunavir/lopinavir complex. Even the number of intermolecular H-bond and MM-GBSA analysis suggested that these six polyphenols are more potent Mpro inhibitors than the two repurposed drugs (lopinavir and darunavir) and may serve as promising anti-COVID-19 drugs.
Topics & Concepts
DarunavirChemistryDocking (animal)PolyphenolProteaseIn silicoLopinavirBiochemistryStereochemistryComputational biologyEnzymeBiologyVirologyHuman immunodeficiency virus (HIV)MedicineNursingGeneAntioxidantAntiretroviral therapyViral loadComputational Drug Discovery MethodsSynthesis and biological activityPharmacological Effects of Natural Compounds