Trachelogenin from Urena lobata demonstrates promising potentials against SARS-CoV-2 Mpro (3CL Protease) of Endemic COVID

Abstract

The global outbreak of acute respiratory syndrome, triggered by SARS-CoV-2, has presented a significant global challenge in the quest for compounds capable of either preventing the virus from entering host cells or impeding its replication within cells. The long persistence of the virus in the human body reported as “Endemic COVID” has compelled discoverers to find a competent compound to control the virus in endemic form. In the present study, the plant Urena lobata has been considered to search for competent molecules to inhibit virus replication, considering the anti-viral application of plants by traditional healers across the world. In our research, we identified 47 phyto-compounds present in the methanol and ethyl acetate extract obtained from the fruit of U. lobata. Among these compounds, 41 were reported in this plant for the first time. We found trachelogenin as the most potent compound against SARS-CoV-2Mpro, determined through evaluations of protein–ligand complex compatibility, drug-likeness, and assessments of molecular dynamics RMSD and RMSF. The trachelogenin shows binding ability with domain I and II of both subunits of Mpro protein with −13.568 (ΔG PB (Kacal/mol)).