The potential role of caffeic acid in coffee as cyclooxygenase-2 (COX-2) inhibitor: in silico study

Abstract

Caffeic acid was formed from hydrolyzation chlorogenic acid caused roasting coffee. Caffeic acid has anti-inflammatory properties by in vitro and in vivo analysis. Inflammation is the body will be activator COX-2 as mediator inflammation. This study purpose to prediction, investigate and analyze caffeic acid as potential theuraphic to inhibit COX-2 by in silico study. The method of this research using in silico compound interaction models. COX-2 Protein data was taken from Protein Data Bank, caffeic acid from PubChem. Protein-ligand interaction docking using HEX 8.0.0. Although visualization and analysis of the molecular interactions of caffeic acid and COX-2 conducted by the Discovery Studio software 4.1. Caffeic acid is a potential therapist because easily absorbed and has high permeability. The results show that interacted between COX-2 and caffeic acid. The interactions showed by seven amino acid residues, which bind with the caffeic acid with hydrogen bond type. Energy binding formed from ligand and protein -210.23cal/mol. Interaction caffeic acid and COX-2 has a positive impact which potential as inhibitor COX-2.