Quantitative structure–activity relationship analysis of a series of 2,3-diaryl imidazole as selective cyclooxygenase-2 inhibitors

COX-2 is an oxido-reductase having a role in prostaglandin biosynthesis, inflammatory responses and in cardiovascular events. Cyclooxygenase 2 (COX-2) inhibitors are common non-steroidal anti-inflammatory drugs that could be useful in the therapy of inflammatory and painful conditions including rheumatoid arthritis, soft tissue lesions, fever and respiratory tract. The imidazole’s are a group of COX-2 inhibitors [1-3]. In this work, 2D-QSAR analysis has been carried out on eighty-five 1,2-diaryl imidazole. The genetic algorithm (GA), stepwise and GFA algorithm used as variable selection method. Correlations between inhibitory activities and calculated predictor variables were established through multiple linear regression (MLR) and partial least-squares regression (PLS) method. The results were compared and the best model was selected. This model was further used to predict the COX-2 inhibitory activity of 25 test set of compounds and good results were obtained.