The activity of bioactive compounds from bidara upas (Merremia mammosa (Lour) Hall. f.) as an inhibitor of SARS-CoV2 entry stage: In silico study

Abstract

Background: Covid 19 is a global pandemic caused by SARS-CoV2, a novel coronavirus. This virus enters target organ epithelial cells by utilising two host proteins; Transmembrane Serine Protease 2 (TMPRSS2) and Angiotensin Converting Enzyme 2 (ACE2). The inhibition of TMPRSS2 has shown to be a promising means to prevent viral infection. Molecular docking, and Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) analysis will determine the activity of Merremia mammosa (Lour) Hall.f. secondary metabolites against the TMPRSS2 of SARS-CoV2.     Objective: This study aimed to investigate the in silico activity of Merremia mammosa (Lour) Hall.f. active compounds against TMPRSS2 of SARS-CoV2. Method: Molecular docking was performed on 206 compounds obtained through metabolite profiling from a previous study on the SARS-CoV TMPRSS-2 protein (PDB id.7MEQ) using the Maestro Schrodinger software. Result: The results indicated there were 6 compounds (three of which were flavonoids: cynarine, phellodensin F, and gemixanthone A) with docking scores lower than standard drugs (nafamostat as a native ligand). ADMET analysis revealed that among 6 compounds, cynarine has the highest drug-likeness and the greatest inhibitory potential against TMPRSS2. Conclusion: Cynarine was found to be active and promising to be developed as an inhibitor of the SARS-CoV2 entry step.