高等学校化学学报

高等学校化学学报 ›› 2000, Vol. 21 ›› Issue (10): 1479.

• 论文 • 上一篇    下一篇

类吗啡类拮抗物的结构与抑食活性的3D-QSAR研究

李华1, 许禄2, 苏锵2   

  1. 1. 西北大学分析科学研究所, 西安 710069;
    2. 中国科学院长春应用化学研究所, 长春 130022
  • 收稿日期:1999-12-02 出版日期:2000-10-24 发布日期:2000-10-24
  • 通讯作者: 李　华(1962年出生),男,博士,教授,从事化学计量学及过程分析化学研究.
  • 基金资助:

    国家自然科学基金(批准号:29677016);陕西省自然科学基金及陕西省教委重点科研计划资助

Three-dimensional Quantitative Structure-activity Relationship of the Opioid Antagonist with Potent Anorectant Activity of 3,4-Dimethyl-4-(3-hydroxyphenyl)piperidine

LI Hua1, XU Lu2, SU Qiang2   

  1. 1. Department of Chemistry, Northwest University, Xi'an 710069, China;
    2. Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China
  • Received:1999-12-02 Online:2000-10-24 Published:2000-10-24

PDF (PC)

被引次数

3

摘要： 用比较力场分析研究了3,4-二甲基-4-(3-羟基苯基)哌啶及其衍生物类吗啡拮抗物的结构与抑食活性的关系,考察了网格结构和探针原子的影响.结果表明,立体效应和静电作用场是描述其抑食活性和进行结构性能关系研究的最重要的结构参数.

关键词: 三维定量构效关系, 比较分子力场分析, 类吗啡类拮抗物

Abstract: A series of 3,4-dimethyl-4-(3-hydroxyphenyl)piperidine opioid antagonists with varying substituents on the nitrogen were evaluated for their effect on food consumption in obese Zucker rats. In developing three-dimensional quantitative structure-activity relationship(3D-QSAR) studies for this series of opioid antagonists, different structure alignments have been tested to predict the anorectant activities. The interaction energies between molecules and the probe atom were then correlated with anorectant activity using partial least squares(PLS) method. The steric and electrostatic features of the 3D-QSAR were presented in the form of standard deviation coefficient contour maps of steric and electrostatic fields. The results showed that 3D-QSA Rresults are much better than the results obtained by 2D-QSAR.

Key words: 3D-QSAR, CoMFA, 3,4-Dimethyl-4-(3-hydroxyphenyl)piperidine

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