Three-dimensional quantitative structural activity relationship (3D-QSAR) studies of some 1,5-diarylpyrazoles: Analogue based design of selective cyclooxygenase-2 inhibitors

Selective cyclooxygenase inhibitors have attracted much attention in recent times in the design of new non-steroidal anti-inflammatory drugs (NSAID). 3D-QSAR studies have been performed on a series of 1,5-diarylpyrazoles that act as selective cyclooxygenase-2 (COX-2) inhibitors, using three differen t methods: comparative molecular field analysis (CoMFA) with partial least squares (PLS) fit; molecular field analysis (MFA) and; receptor surface ana lysis (RSA) with genetic function algorithms (GFA). The analyses were carri ed out on 30 analogues of which 25 were used in the training set and the re st considered for the test set. These studies produced reasonably good pred ictive models with high cross-validated and conventional r(2) values in all the three cases.