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Springerplus. 2012 Dec;1(1):58. doi: 10.1186/2193-1801-1-58. Epub 2012 Dec 10.

COX-2 structural analysis and docking studies with gallic acid structural analogues.

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1
Department of Biotechnology & Bioinformatics, Yogi Vemana University, Kadapa, 516 003 A,P INDIA.

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.

KEYWORDS:

COX-2; Cyclooxygenase; Docking studies; Gallic acid; Indian gooseberry

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