IN SILICO DESIGN AND MOLECULAR DOCKING STUDIES OF NOVEL PYRIDYL TRIAZOLE DERIVATIVES AS COX-2 INHIBITORS
Journal Title: Asian J of Pharm Sci & Tech - Year 2015, Vol 5, Issue 3
Abstract
ABSTRACT Molecular docking is used to predict and analyze interactions between protein receptors and ligands. In the present investigation novel substituted pyridyl triazoles are incorporated into benzothiazole and docked in to active site of Cyclooxygenase-2. A new series of pyridyl triazole derivatives were designed as selective COX-2 inhibitors based on docking studies and oral bioavailability scores based on Lipinski’s rule evaluation. Insilico molecular docking was carried out using ArgusLab. To identify potential anti-inflammatory agent lead compounds among compounds 3a-3o, docking calculations were performed into the 3D structure of the catalytic site of COX -2 enzyme (pdb code: 1CX2). Docking score of the novel compounds 3a,3k and 3o showed good fit against COX -2 with a binding energy of -12.69, -12.42 and -12.40 kcal/mol respectively. Key words: Benzothiazole, 1,2,4-triazole, Pyridine, COX-2, Docking
Authors and Affiliations
Shiny George*, Junais P, Laisy Jose, Reshma NC, Anjali AL
Keywords
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