新型1,5-二芳基咪唑类选择性COX-2抑制剂的抗炎构效关系

采用PM5半经验量子化学方法对29个新型1,5-二芳基咪唑类选择性环氧合酶(COX-2)抑制剂的结构进行了全优化，从数据库搜寻或计算了它们的430种结构参数，利用遗传算法和逐步回归方法，建立了经典结构-活性关系(2D-QSAR)。抑制剂结构优化表明活性1，5-二芳基咪唑类选择性环氧合酶(COX-2)抑制剂具有类似塞来昔布等三环类环氧合酶-2选择性抑制剂的立体结构，但构效关系研究则表明该类抑制剂具有不同于塞来昔布等传统COX-2选择性抑制剂的新型构效关系。

Study of quantitative structure-activity relationships of 1,5-diarylimidazole COX-2 inhibitors

The structures of a new series of 1,5-diarylimidazole cycloxygenase-2 inhibitors were optimized using PM5 semiempirical quantum chemistry methods.The two-dimensional quantitative structure-activity elationships(2D-QSAR) of the inhibitors were derived by genetic algorithm and multiple regression methods using 430 literature or calculated structural pacameters.It was found that the structures of the 1,5-diarylimidazole COX-2 inhibitors are similar to those of typical tricyclic cycloxygenase-2 selective inhibitors,but the QSAR for 1,5-diarylimidazole COX-2 inhibitors are different from those of typical tricyclic cycloxygenase-2 selective inhibitors such as celecoxib.