Carprofen: a theoretical mechanistic study to investigate the impact of hydrophobic interactions of alkyl groups on modulation of COX-1/2 binding selectivity

Development of selective COX-1 and COX-2 was successfully used to overcome GIT side effects of the classical NSAIDs. Currently, virtual screening and docking study were extensively used to design of new potent and safe drug candidates. In this study, four series of carprofen derivatives were designed by isosteric replacement of the –NH– with –O–, –S– and –CH2– groups. More than 90 derivatives bearing different alkyl substituents were designed in...