Wira Eka Putraa, Wa Ode Salma, Diana Widiastuti
Cyclooxygenase-2 (COX-2) plays an essential role in the activation of the inflammatory condition. In numerous types of diseases, including inflammatory-related diseases and cancer, the increased expression of COX-2 is related to the poor prognosis. Therefore, this study aims to evaluate the potency of Alstonia scholaris bioactive compounds as a COX-2 inhibitor to develop anti-inflammatory agents. Molecular docking simulation was applied to assess the possibility of each compound of A. scholaris as a COX-2 inhibitor. Several bioactive compounds were employed as ligands such as kaempferol, quercetin, isorhamnetin, kaempferol-3-o-β-d-galactopyranoside, quercetin-3-o-β-d-galactopyranoside (hyperoside), and isorhamnetin-3-O-β-d-galactopyranoside. Interestingly, we found three bioactive compounds of A. scholaris that may potentially be inhibitory agents of COX-2, namely isorhamnetin-3, quercetin-3, and quercetin. Moreover, the ligand and protein interaction of these three compounds have particular interaction, such as isorhamnetin-3 and COX-2 protein interaction (Van der Walls, Conventional Hydrogen Bond, Amide-Pi Stacked, Pi-Alkyl, and Pi-Sigma), quercetin-3 and COX-2 protein interaction (Van der Walls, Conventional Hydrogen Bond, Carbon Hydrogen Bond, Pi-Alkyl, and Pi-Sigma), and quercetin and COX-2 protein interaction (Van der Walls, Conventional Hydrogen Bond, Pi-Anion, Pi-Alkyl, and Unfavorable Donor-Donor). Further research in evaluating the biological function of these compounds is needed, especially in in vitro and in vivo experiments. © 2021 Malaysian Society for Biochemistry and Molecular Biology. All rights reserved.
Department of Biology, Faculty of Mathematics and Natural Sciences, Universitas Negeri Malang, Indonesia; Department of Biotechnology, Faculty of Mathematics and Natural Sciences, Universitas Negeri Malang, Indonesia; Department of Nutrition, Faculty of Public Health, Halu Oleo University, Indonesia; Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Pakuan, Indonesia
