Computational Screening of Styryl Lactone Compounds Isolated from Goniothalamus Species to Identify Potential Inhibitors for Dengue Virus

Abstract

In this study, a set of 72 styryl lactone compounds reported from Goniothalamus species were docked against envelope ([Formula: see text]), NS2B/NS3, NS5 methyltransferase (MTase), and NS5 RdRp dengue virus (DENV) protein. As a result, compounds 5, 37, 38, and 47 were identified as potential dengue protease inhibitors based on minimal docking energy values and multiple interactions with binding sites. The results from in-silico Lipinski’s rule and ADMET analysis showed that these compounds were predicted to fulfil the drug-likeness properties. These ligands were found to fit in well and remain stable in the binding site of the envelope protein, NS2B/NS3, NS5 MTase, and NS5 RdRp. The results from molecular dynamic (MD) simulations indicate that the ligand–protein complex of compound 37 with NS5 MTase was stable throughout the MDs simulations and could interact with essential amino acids within the active sites.