物理化学学报 >> 2000, Vol. 16 >> Issue (03): 196-201.doi: 10.3866/PKU.WHXB20000302

研究论文 上一篇    下一篇

丙型肝炎病毒抑制剂的三维药效团和构效关系

侯廷军, 吴增茹, 廖宁, 李正, 骆宏鹏, 汪家权, 徐筱杰   

  1. 北京大学化学与分子工程学院，北京大学九源分子模拟实验室，北京 100871
  • 收稿日期:1999-06-22 修回日期:1999-07-14 发布日期:2000-03-15
  • 通讯作者: 徐筱杰

Pharmacophore Model and 3D-QSAR Study of Two Kinds of HCVNS3 Serine Protease Inhibitors

Hou Ting-Jun, Wu Zeng-Ru, Liao Ning, Li Zheng, Luo Hong-Peng, Hong  Jia-Quan, Xu Xiao-Jie   

  1. Department of Chemistry,Beida-Jiuyuan Molecular Design Laboratory,Peking University,Beijing 100871
  • Received:1999-06-22 Revised:1999-07-14 Published:2000-03-15
  • Contact: Xu Xiao-Jie

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摘要：

通过CATALYST软件包得到了两类HCV NS3丝氨酸蛋白酶抑制剂的三维药效团模型.尽管这两类抑制剂具有完全不同的骨架结构,但得到的药效团却具有共同的特性. 这表明当这两类抑制剂和受体发生相互作用时,可能采用了相似的结合模式. 根据药效团模型,进行了三维构效关系的研究. 结果表明 ,得到的药效团模型具有很好的预测能力 (线性回归系数R=0.89).

关键词: HCV NS3丝氨酸蛋白酶抑制剂, 药效团模型, 三维构效关系, CATALYST软件包

Abstract:

In this paper, the three dimensional pharmacophore model of two kinds of HCV NS3 serine protease inhibitors was obtained by using the CATALYST software. Although these two kinds of inhibitors possess quite different structures,yet a common pharmacophore model with very good statistical results can be determined. The results uncover that these two kinds of molecules will take the similar pattern when they interact with the receptor. Based on the pharmacophore model, a 3D-QSAR analysis was performed and the model showed good predictive ability (correlation coefficient R=0.89).

Key words: HCV NS3 serine protease inhibitors, Pharmacophore model, 3D-QSAR, CATALYST software