Computational molecular docking simulation study of Glycitein as an inhibitor agent on Covid-۱۹ virus

Glycitein is an O-methylated isoflavone which accounts for ۵-۱۰% of the total isoflavones in soy food products. In this study glycitein, was evaluated as SARSCoV- ۲ inhibitor. SARS-CoV-۲ is a strain of coronavirus that causes COVID-۱۹. Material & Methods: In order to investigate the mode of interaction of the compound with SARS-CoV-۲, the chemical structures of glycitein was designed using ChemDraw program, then transferred into Hyperchem software for energyminimization. Docking study was performed by AutoDock ۴.۲ program and the resulting docking poses were analyzed in AutoDockTools and DS Visualizer ۳.۵ software. Results: : Binding model and the best docked pose of this compound showed that glycitein formed a hydrogen bond with THR۲۶, CYS۱۴۵, HIS۱۶۳ of SARS-CoV۲ in active site. Conclusion: According to the molecular docking studies, binding energy of glycitein was -۴.۰۸ kJ/mol. This compound have minimum binding energy and good affinity toward the active pocket, thus, this may be considered as inhibitor of SARS-CoV-۲

Keywords:

glycitein , SARS-CoV-۲ , molecular Docking , Covid-۱۹.