Docking studies of 1,5-diarylimidazole COX-2 inhibitors

The structures of a new series of cyclooxygenase-2 inhibitors, comprising 29 different 1, 5-diarylimida-zoles, were optimized using PM5 semiempirical quantum chemical methods. Docking of these inhibitors with the active site in COX-2 was investigated using the Dock into Active Site method. It was found that the structures of the 1, 5-diarylimidazole COX-2 inhibitors are similar to the structures of typical tricyclic selective COX-2 inhibitors, and the inhibitory activities lg(IC50) are correlated with docking free energies.