Revealing Potency of Bioactive Compound as Inhibitor of NS2B/NS3 Serine Protease Dengue Virus (DENV) from Iponema batatas Leaves Essential Oil
Viol Dhea Kharisma (a,b*), Muhammad Badrut Tamam (a,c), Wira Eka Putra (d), Hendra Susanto (d)
a) Division Genetic and Molecular Biology, Generasi Biologi Indonesia (Genbinesia) Foundation, Gresik, Indonesia
b) Department of Biology, Faculty of Mathematics and Natural Sciences, Brawijaya University
c) Department of Biology, Faculty of Natural Sciences and Technology, Universitas Muhammadiyah Lamongan
d) Department of Biology, Faculty of Mathematics and Natural Sciences, Universitas Negeri Malang
*Corresponding author: violdhea[at]gmail.com
Abstract
Abstract. This research aims to reveal the potency of bioactive compound contained in Iponema batatas leaf as inhibitory agent to protease dengue virus through computational study. The target protein in this study is NS2B/NS3 serine protease. Furthermore, the 3D structure was obtained from PDB. In the same way, the 2D structure of several bioactive compounds of Iponema batatas leaf were collected from PubChem. The visualization and data analysis were performed by using the pymol software. Iponema batatas bioactive compounds have potency as inhibitor NS2/NS3 serine protease. According to the in silico analysis, dehydroabietinol have lowest free energy binding, but refer to the result of analysis of protein-ligand domain interaction of the all compounds showing that the protein-ligands have two type of chemical interaction namely hydrogen bond and hydrophobic. All of the compounds have hydrogen bond cannot be interacted with catalytic domain, but hydrophobic interaction can be interacted to target domain, via Ser135 by δ-Selinene and His51 by α-Caryophyllene. Finally, we conclude that δ-Selinene and α-Caryophyllene might have potencies as therapeutical drug for dengue.
Keywords: α-Caryophyllene, δ-Selinene, Ipomea batatas, NS2/NS3 serine protease.
Topic: Bioinformatics