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Copyright © 2012 | AIZEON publishers | All rights reserved

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Journal of Bioinformatics and Research 1(1) 2012: 21-26

Structural Studies on Docking Selective COX-2 Inhibitors


KPS Adinarayana1*, P Ashoka Reddy2, P. Ajay Babu2

1Department of Anatomy, Andhra Medical College, Visakhapatnam – 530001, India.
2Bio-Lab, Research Gateway for Biosciences, 47-3-30, Dwaraka Nagar, Visakhapatnam – 530016, India.

* To whom correspondence should be addressed. Email: kpsanarayana@rediffmail.com

ABSTRACT

An attempt was made to study the interacting COX-2 active site residues with selective COX-2 inhibitors and evaluated the importance of scoring functions by performing docking studies on selective analogs. Four selective COX-2 (Valdecoxib, Celecoxib, Rofecoxib and Etoricoxib) inhibitors were selected for study to correlate the associated non-bonded interactions with receptor and the binding energy. The importance of various substituents on the analogs in relation with the geometry and orientation of the molecule binding to the active site residues studied. Two programs, X-Score scoring function program for predicting protein-ligand interactions and Fast Dock, protein-ligand docking with PMF scoring function were employed. Of all the conformers generated using CAChe software, the best conformer with lowest possible energy subjected to Fast Dock docking method, to find the effective dock score and possible orientation of analogs within active site space. And of all the selective COX-2 inhibitors and Celecoxib analogs studied, analog 12a has shown relatively high dock score of about -172.267 kcal/mol while the score for Celecoxib is -140.018 kcal/mol. Spatial orientation of ligands and the hydrophobic interactions have led to the high binding energy of Celecoxib and high dock score for analog 12a, as the sulfonamide and substituted pyrazole moieties acting as potential binding sites for residue-ligand interactions.

Copyright © 2012 | AIZEON publishers | All rights reserved

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Citation: Adinarayana KPS, Reddy PA, Babu PA (2012). Structural Studies on Docking Selective COX-2 Inhibitors. Journal of Bioinformatics and Research 1(1): 21-26

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