design, synthesis and biological evaluation of new 1,4-dihydropyridine (dhp) derivatives as selective cyclooxygenase-2 inhibitors
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abstract
as a continuous research for discovery of new cox-2 inhibitors, chemical synthesis, in vitro biological activity and molecular docking study of anew group of 1,4-dihydropyridine (dhp) derivatives were presented. novel synthesized compounds possessing a cox-2 so2me pharmacophore at the para position of c-4 phenyl ring, different hydrophobic groups (r1) at c-2 position and alkoxycarbonyl groups (coor2) at c-3 position of 1,4-dihydropyridine, displayed selective inhibitory activity against cox-2 isozyme. among them, compound 5e was identified as the most potent and selective cox-2 inhibitor with ic50 value of 0.30 mcgm and cox-2 selectivity index of 92. molecular docking study was performed to determine probable binding models of compound 5e. the study showed that the p-so2me-phenyl fragment of 5e inserted inside secondary cox-2 binding site (arg513, phe518, gly519, and his90). the structure-activity relationships acquired reveal that compound 5e with methyl and ethoxycarbonyl as r1 and coor2 substitutions has the necessary geometry to provide selective inhibition of the cox-2 isozyme and it can be a good basis for the development of new hits.
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Journal title:
iranian journal of pharmaceutical researchجلد ۱۴، شماره ۴، صفحات ۱۰۸۷-۱۰۹۳
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