高等学校化学学报 ›› 2004, Vol. 25 ›› Issue (8): 1438.

• 研究论文 • 上一篇    下一篇

Am指数的扩展与手性化合物的构效关系研究

张庆友1,2, 齐玉华2, 王俊2, 董林2, 许禄2   

  1. 1. 哈尔滨工业大学应用化学系, 哈尔滨150001;
    2. 中国科学院长春应用化学研究所, 长春130022
  • 收稿日期:2003-05-26 出版日期:2004-08-24 发布日期:2004-08-24
  • 基金资助:

    国家自然科学基金(批准号:20077026)资助

Prediction of Properties of Chiral Compounds by Extending Am Index

ZHANG Qing-You1,2, QI Yu-Hua2, WANG Jun2, DONG Lin2, XU Lu2   

  1. 1. Department of Applied Chemistry, Harbin Institute of Technology, Harbin 150001, China;
    2. Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China
  • Received:2003-05-26 Online:2004-08-24 Published:2004-08-24

摘要: 构效关系研究中的分子拓扑指数(Am)通常仅代表一个化合物的拓扑特征,所以预测手性化合物活性的能力较差.我们对Am指数进行了扩展,得到eAm指数,并将其应用于手性分子的结构-活性相关研究.结果表明,由手性拓扑指数得到的QSAR模型比传统的拓扑指数有更好的统计和预测手性化合物活性的能力.

关键词: 手性Am指数, 构效关系, 多巴胺受体, 3-苯基哌啶类化合物

Abstract: Generally,the molecular topological indices for QSAR represent only the topological characterization of a compound. So they can′t be used to distinguish chiral or enantiomeric isomers associated with 3D geometry. In this article,chiral topological index was obtained by extending Am index devised by our laboratory. The novel indexes have been implemented in QSAR studies of a set of N -alkylated 3-(3-hydroxyphenyl) piperidines with different pharmacological activities between pairs of enantiomers. The better QSAR models can be obtained by the chiral index than those by conventional descriptors.

Key words: Chiral Am index, QSAR, Dopamine receptors, N-alkylated 3-(3-hydroxyphenyl) piperidines

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