Inflammation is a major vital biochemical process which has its own importance. The modern therapeutics have seen several complications in long-term usage. Therefore, very recently, a great pace has been observed in the area of rational drug discovery of novel non-steroidal anti-inflammatory candidates (NSAIC), where the pharmacological potentials of the multiple fused rings (4 to 5 rings) need to explore and further optimize them by rational approaches. The present study involved Glide module of Maestro 9.1 software mediated molecular docking of some 2,9,9-trimethyl-10-(2-phenylacetoxy)-icosahydropicene-2-carboxylate derivatives; namely, (1R,2R,4aR,6aR,6bR,8aR,10R,12aR,12bR,14aR,14bR)-methyl-1-hydroxy-2,9,9-trimethyl-10-(2-phenylacetoxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,14a,14b-icosahydropicene-2-carboxylate (inhibitor A) and (1R,2R,4aR,6aR,6bS,8aR,10R,12S,12aR,12bS,14aR)- methyl-1,12-dihydroxy-2,9,9-trimethyl- 10-(2-phenylacetoxy)-1,2,3,4,4a,5,6, 6a,6b,7,8,8a,9,10,11,12,12a,12b,14a,14b-icosahydropicene-2-carboxylate (inhibitor B) as NSAIC by inhibiting inflammatory mediator COX-2. Both the molecules formed stable hydrogen bonds where the initial (inhibitor A) formed bonding with the Thr181 residue via =O (carbonyl) moiety with Glide score of -10.02 kcal/mol, whereas the later (inhibitor B) formed hydrogen bonding with the Tyr324 via the ââ?¬â??OH (hydroxyl) moiety with Glide score of -7.46 kcal/mol. From the above results, it can be concluded that these classes of compounds may have perspectives to be emerging anti-inflammatory candidates for treating a variety of ailments related with inflammation with pronounced activity, reduced toxicity and cost-effectiveness.
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