title: COX-2 structural analysis and docking studies with gallic acid structural analogues.
abstract: Emblica officinalis is an ayurvedic herbal plant. The compounds isolated from this plant have good inhibitory effects against cyclooxygenase-2 (COX-2), among them gallic acid (GA) has the highest inhibitory effect. COX-2 (1.14.99.1) is an oxidoreductase having a role in prostaglandin biosynthesis, inflammatory responses and in cardiovascular events. COX-2 has gained special focus on research since past few decades. The sequence and structural studies reveals Mus musculus COX-2 shares the common conserved sequence and structural pattern with human COX-2. Molecular modeling and docking analysis with gallic acid and their structural analogues showed that 2-[(2E,4E)-hexa-2,4-dienyl]-3,4,5-trihydroxybenzoic acid, (3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate and 3-hydroxy-4-sulfooxybenzoic acid are more interactive and binding strongly than gallic acid at active site. Hence these three compounds should be considered as strong inhibitors for COX-2.
authors.affiliation: Department of Biotechnology & Bioinformatics, Yogi Vemana University, Kadapa, 516 003 A,P INDIA.
authors.forename: M
authors.initials: M
authors.lastname: Amaravani
authors.forename: Nirmal K
authors.initials: NK
authors.lastname: Prasad
authors.forename: Vadde
authors.initials: V
authors.lastname: Ramakrishna
keywords: COX-2; Cyclooxygenase; Docking studies; Gallic acid; Indian gooseberry