Vitual screening and binding mode elucidation of curcumin analogues on Cyclooxygenase-2 using AYO_COX2_V1.1 protocol

International Symposium on Bioinformatics, Chemometrics and Metabolomics

生物科学;化学

Mulatsari, E.^1 ; Mumpuni, E.^1 ; Herfian, A.^1

Department of Pharmacy, Pancasila University, Jakarta

12640, Indonesia^1

关键词: Amino acid residues;    Anti-inflammatories;    Cyclo-oxygenase-2 inhibitor;    Cyclooxygenase 2;    Integrated applications;    Phenolic compounds;    Representative compound;    Virtual Screening;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/835/1/012008/pdf
DOI  :  10.1088/1742-6596/835/1/012008

学科分类：生物科学（综合）

来源: IOP

【 摘 要 】

Curcumin is yellow colored phenolic compounds contained in Curcuma longa. Curcumin is known to have biological activities as anti-inflammatory, antiviral, antioxidant, and anti-infective agent [1]. Synthesis of curcumin analogue compounds has been done and some of them had biological activity like curcumin. In this research, the virtual screening of curcumin analogue compounds has been conducted. The purpose of this research was to determine the activity of these compounds as selective Cyclooxygenase-2inhibitors in in-silico. Binding mode elucidation was made by active and inactive representative compounds to see the interaction of the amino acids in the binding site of the compounds. This research used AYO-COX2-V.1.1, a structure-based virtual screening protocol (SBVS) that has been validated by Mumpuni E et al, 2014 [2]. AYO-COX2-V.1.1 protocol using a variety of integrated applications such as SPORES, PLANTS, BKchem, OpenBabel and PyMOL. The results of virtual screening conducted on 49 curcumin analogue compounds obtained 8 compounds with 4 active amino acid residues (GLY340, ILE503, PHE343, and PHE367) that were considered active as COX-2 inhibitor.