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Molecular Docking Studies of Novel Palmitoyl-ligands for Cyclooxygenase-2

Bhagavat, Raghu and Saqib, Asma and Karigar, Chandrakant (2012) Molecular Docking Studies of Novel Palmitoyl-ligands for Cyclooxygenase-2. In: CHEMICAL BIOLOGY & DRUG DESIGN, 79 (6). pp. 1043-1048.

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An in silico approach was adopted to identify potential cyclooxygenase-2 inhibitors through molecular docking studies. The in vivo studies indicated that synthetic palmitoyl derivatives of salicylic acid, para amino phenol, para amino benzoic acid, and anthranilic acid possessed significant pharmacological activities like anti-inflammatory, analgesic, and antipyretic activities. None of the tested substances produced any significant gastric lesions in experimental animals. In an attempt to understand the ligandprotein interactions in terms of the binding affinity, the above synthetic molecules were subjected to docking analysis using AutoDock. The palmitoyl derivatives palmitoyl anthranilic acid, palmitoyl para amino benzoic acid, palmitoyl para amino phenol, and palmitoyl salicylic acid showed better binding energy than the known inhibitor diclofenac bound to 1PXX. All the palmitoyl derivatives made similar interactions with the binding site residues of cyclooxygenase-2 as compared to that of the known inhibitor. Thus, structure-based drug discovery approach was successfully employed to identify some promising pro-drugs for the treatment of pain and inflammation.

Item Type: Journal Article
Publisher: http://dx.doi.org/10.1111/j.1747-0285.2012.01359.x
Keywords: aspirin; AutoDock;cyclooxygenase-2;diclofenac; molecular docking;non-steroidal anti-inflammatory drugs;paracetamol
Department/Centre: Division of Information Sciences (Doesn't exist now) > BioInformatics Centre
Date Deposited: 10 Jul 2012 11:14
Last Modified: 10 Jul 2012 11:14
URI: http://eprints.iisc.ac.in/id/eprint/44582

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