QSAR studies of 2,3-diarylpyrazolo[1,5-b]-pyridazine analogs as cyclooxygenase-2 inhibitors

摘要

Cyclooxygenase-2 inhibitors are of current interest,because these alleviate inflammation,fever,pain,rheumatic and osteoarthritis without side effects,produced by classical NSAIDs.QSAR analysis helps in exploring molecular insight,which are responsible for drug-receptor interactions.QSAR studies have been performed on a series of some 2,3-diaryl-pyrazolo[1,5-b]pyridazine analogs as COX-2 inhibitors using substituent constant in lead structure for 2D and physicochemical properties of molecules for 3D-QSAR analysis respectively.The correlations have been established using regression analysis techniques.2D-QSAR analysis study has revealed that the substitution of hydrophobic group in the 2,3-diaryl-pyrazolo[1,5-b]pyridazines at R_2 position is favourable while substitution of bulkier group at R_2 position is unfavourable for COX-2 inhibitory activity.In 3D-model,Morl4u and Mor29v are 3D-MoRSE code have been calculated by summing atom weights which have been viewed by a different angular scattering function contributed positively to COX-2 inhibitory activity.G (O..O) is a conformational dependent descriptor based on the geometry of the molecule contributed negatively to COX-2 inhibitory activity.