引用本文:
黄常康, 高莹, 刘振明, 刘莹, 来鲁华. 吡咯烷类胞液型磷脂酶A2抑制剂的比较分子力场分析[J]. 物理化学学报,
2003, 19(01): 79-81.
doi:
10.3866/PKU.WHXB20030118
Citation: Huang Chang-Kang, Gao Ying, Liu Zhen-Ming, Liu Ying, Lai Lu-Hua. Comparative Molecular Field Analysis of Pyrrolidine Inhibitors for Human Cytosolic Phospholipase A2[J]. Acta Physico-Chimica Sinica, 2003, 19(01): 79-81. doi: 10.3866/PKU.WHXB20030118
Citation: Huang Chang-Kang, Gao Ying, Liu Zhen-Ming, Liu Ying, Lai Lu-Hua. Comparative Molecular Field Analysis of Pyrrolidine Inhibitors for Human Cytosolic Phospholipase A2[J]. Acta Physico-Chimica Sinica, 2003, 19(01): 79-81. doi: 10.3866/PKU.WHXB20030118
吡咯烷类胞液型磷脂酶A2抑制剂的比较分子力场分析
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.
English
Comparative Molecular Field Analysis of Pyrrolidine Inhibitors for Human Cytosolic Phospholipase A2
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.
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