一类新型罗非昔布开环衍生物抗炎构效关系

用PM3半经验量化方法优化了一类新型罗非昔布(RC)开环衍生物与RC的几何构型;对其中11个化合物搜寻和计算了它们的结构参数,采用多元逐步回归分析方法,建立了经典结构活性关系(2D-QSAR);并用SOM-FA2软件分析了全部化合物的3D-QSAR关系。结构优化表明活性RC开环衍生物具有类似RC的立体结构,构效关系研究也表明该类新型RC开环衍生物具有其它环氧合酶选择性抑制剂相似的构效关系。

Anti-inflammatory structure-activity relationships of a new series of open-loop COX-2 inhibitors derivatived from Rofecoxib

Rofecoxib and its derivatives, a new series of open-loop cydoxygenase-2(COX-2) inhibitors,were calculated by using PM3 semiempirical quantum chemistry methods. 2D-QSAR of 11 inhibitors were studied based on the structure parameters searched from database or theory calculation and 3D-QSAR of all inhibitors were analyzed by SOMFA2 software. It is found that the structures of open-loop derivatives are similar to the structure of Rofecoxib, and the structure-activity relationships are similar to that of other COX-2 inhibitors.