物理化学学报 >> 2005, Vol. 21 >> Issue (07): 800-803.doi: 10.3866/PKU.WHXB20050720

研究简报 上一篇    下一篇

GABA受体抑制剂的柔性原子受体模型研究

沈斌; 陆忠华; 迟学斌; 吕海峰; 任天瑞   

  1. 中国科学院计算机网络信息中心, 中国科学院过程工程研究所,北京 100080
  • 收稿日期:2004-11-06 修回日期:2004-12-31 发布日期:2005-07-15
  • 通讯作者: 沈斌 E-mail:shenbin@sccas.cn

Research on Pseudoreceptor Models for the Inhibitors at GABA Receptors via Flexible Atom Receptor Model

SHEN Bin; LU Zhong-hua; CHI Xue-bin; LÜ Hai-feng; REN Tian-rui   

  1. Computer Network Information Center, Chinese Academy of Sciences, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100080
  • Received:2004-11-06 Revised:2004-12-31 Published:2005-07-15
  • Contact: SHEN Bin E-mail:shenbin@sccas.cn

摘要: 利用Flarm软件为GABA受体抑制剂建立了其抑制家蝇和大鼠GABA受体的柔性原子受体模型, 很好地模拟了两种受体与药物分子结合的情况,具有较好的预测能力,预测集的预测值与实验值的相关系数(r2)分别达到0.923和0.733,模型的结果与药效团模型有很大的一致性,为揭示药物与两种受体作用的区别提供了依据.

关键词: 柔性原子受体模型(Flarm), GABA受体, 定量构效关系(QSAR), 抑制剂

Abstract: A selective pseudoreceptor models for the inhibitors at GABA receptors of fly and rat were built via Flarm program. The pseudoreceptor models simulated the receptors very well and had good predicting ability. The q2 values of the training sets were 0.874 and 0.897, and the r2 values of the predict sets were 0.962 and 0.733. The Flarm models predicted that there are five binding sites when the compounds bind with GABA receptors, but there might be some different favoritism between the GABA receptors of fly and rat. The results were in accordance with pharmacorphore models built in previous research, and all the results gave insight to find the relations and differences between the inhibitors acting on the GABA receptor of fly and rat.

Key words: Flexible atom receptor model (Flarm), GABA receptor, Quantitative structure activity relationship(QSAR), Inhibitor