吡咯烷类胞液型磷脂酶A2抑制剂的比较分子力场分析

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.

Comparative Molecular Field Analysis of Pyrrolidine Inhibitors for Human Cytosolic Phospholipase A2

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.