Virtual Screening Approach in Identification of Bioactive Lignans from Medicinal Plants as Potential Lead Compounds against Main Protease of SARS-CoV-2 COVID-19

Abstract

Background Lignans are an important class of phytochemicals obtained from various plant species and show structural similarity. They possessed a core scaffold formed by two or more phenylpropanoid units. Lignans have many of biological and antiviral activities reported in recent years. Objectives The main objective of the present study is to investigate the bioactive lignans against the molecular target of a new strain of coronavirus.Methods Using molecular docking studies we have investigated important lignans mainly niranthin diphyllin phillygenin and bicyclol against the main protease enzyme of coronavirus. Nelfinavir was used as a standard drug to compare binding energies. The main protease enzyme of coronavirus was docked with selected compounds using PyRx 0.8 and docking was analyzed by Biovia Discovery Studio 2019.Results The binding energies of nelfinavir niranthin diphyllin phillygenin and bicyclol with molecular target were calculated using molecular docking studies and it was found to be -8.3 -6.1 -8.1 -6.6 -6.5 respectively.Conclusion From the binding energy calculations it was concluded that nelfinavir represents a potential treatment option whereas niranthin diphyllin phillygenin and bicyclol possessed the best inhibitors of SARSCoV-2 main protease.