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.
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 la 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 q(2) of 0.701 and the total analysis of the, CoMFA coefficients map gives insights to the design of better cPLA2 inhibitors.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2003年第1期79-81,共3页
Acta Physico-Chimica Sinica
基金
国家863高技术项目(29525306)
国家自然科学基金(20173001)资助项目~
