title: Binding Energy Calculation of Patchouli Alcohol Isomer Cyclooxygenase Complexes Suggested as COX-1/COX-2 Selective Inhibitor.
abstract: To understand the structural features that dictate the selectivity of the two isoforms of the prostaglandin H2 synthase (PGHS/COX), the three-dimensional (3D) structure of COX-1/COX-2 was assessed by means of binding energy calculation of virtual molecular dynamic with using ligand alpha-Patchouli alcohol isomers. Molecular interaction studies with COX-1 and COX-2 were done using the molecular docking tools by Hex 8.0. Interactions were further visualized by using Discovery Studio Client 3.5 software tool. The binding energy of molecular interaction was calculated by AMBER12 and Virtual Molecular Dynamic 1.9.1 software. The analysis of the alpha-Patchouli alcohol isomer compounds showed that all alpha-Patchouli alcohol isomers were suggested as inhibitor of COX-1 and COX-2. Collectively, the scoring binding energy calculation (with PBSA Model Solvent) of alpha-Patchouli alcohol isomer compounds (CID442384, CID6432585, CID3080622, CID10955174, and CID56928117) was suggested as candidate for a selective COX-1 inhibitor and CID521903 as nonselective COX-1/COX-2.
authors.affiliation: Biology Doctoral Program, Faculty of Science, Brawijaya University, Malang 65141, Indonesia ; Academic of Pharmacy and Food Analysis, Putra Indonesia Malang, Malang 65123, Indonesia.
authors.forename: Sentot Joko
authors.identifier: 0000-0002-7065-0100
authors.initials: SJ
authors.lastname: Raharjo
authors.affiliation: Chemistry Department, Faculty of Science, Brawijaya University, Malang 65123, Indonesia.
authors.forename: Chanif
authors.initials: C
authors.lastname: Mahdi
authors.affiliation: Medicine Pharmacology, Faculty of Medicine, Brawijaya University, Malang 65141, Indonesia.
authors.forename: Nurdiana
authors.initials: N
authors.lastname: Nurdiana
authors.affiliation: Graduate Life Science School, Ritsumeikan University, Biwako Kutsasu Campus, Kutsasu, Shiga 525-8577, Japan.
authors.forename: Takheshi
authors.initials: T
authors.lastname: Kikuchi
authors.affiliation: Biology Department, Faculty of Science, Brawijaya University, Malang 65141, Indonesia.
authors.forename: Fatchiyah
authors.initials: F
authors.lastname: Fatchiyah