【摘要】 胞液型磷脂酶A2能引发关节炎,针对胞液型磷脂酶A2的抑制剂有可能成为治疗关节炎的特效药,因此引起了广泛的关注.文章对于吡咯烷类胞液型磷脂酶A2抑制剂进行了三维定量构效关系研究,利用比较分子力场分析构建了该类分子的定量构效关系,得到三维等值线图,为胞液型磷脂酶A2抑制剂的进一步改造提供了有益的启示.更多还原

【Abstract】 Cytosolic phospholipase A2 is consided as an important fact that will induce arthritis. We have studied the three dimensional quantitative structure activity relationship for a series of reported pyrrolidine based inhibitors by the comparative molecular field analysis. One representative compound of the series 1a was docked onto cPLA2(PDBcode: 1CJY) by using Dock and Autodock program to determine the most likely binding conformation to cPLA2. The strategy of all placement search was used in the CoMFA study to give a final model with the cross validation q2 of 0.701 and the total analysis of the CoMFA coefficients map gives insights to the design of better cPLA2 inhibitors.更多还原