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

• Published in: Journal of Computational Biophysics and Chemistry
• Main Author: Abdullah N.N.; Imran S.; Lam K.W.; Ismail N.H.
• Format: Article
• Language: English
• Published: World Scientific 2022
• Online Access: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85135765821&doi=10.1142%2fS2737416522500363&partnerID=40&md5=23d1297bff51178fe51786bdc563fcf5

In this study, a set of 72 styryl lactone compounds reported from Goniothalamus species were docked against envelope (E), 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. © 2022 World Scientific Publishing Company.