Premium
Molecular Docking Studies of Novel Palmitoyl‐ligands for Cyclooxygenase‐2
Author(s) -
Bhagavat Raghu,
Saqib Asma,
Karigar Chandrakant
Publication year - 2012
Publication title -
chemical biology and drug design
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.59
H-Index - 77
eISSN - 1747-0285
pISSN - 1747-0277
DOI - 10.1111/j.1747-0285.2012.01359.x
Subject(s) - anthranilic acid , autodock , chemistry , docking (animal) , salicylic acid , benzoic acid , stereochemistry , in silico , amino acid , in vivo , diclofenac , pharmacology , biochemistry , combinatorial chemistry , biology , medicine , nursing , gene , microbiology and biotechnology
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 ligand–protein 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.