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化学学报
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化学学报 ›› 2005, Vol. 63 ›› Issue (22): 2021-2026.    下一篇

研究论文

距离比较法构建M1受体激动剂药效团模型

牛彦1，裴剑锋2，吕雯1，雷小平*,1   

  1. (1北京大学药学院药物化学系 北京 100083)
    (2北京大学化学与分子工程学院 北京 100871)
  • 投稿日期:2004-09-28 修回日期:2005-08-01 发布日期:2010-12-10
  • 通讯作者: 雷小平

Construction of the Pharmacophore Models of M1 Receptor Agonists by Distance Comparison Method

NIU Yan1, PEI Jian-Feng2, LÜ Wen1, LEI Xiao-Ping*,1   

  1. (1 School of Pharmaceutical Sciences, Peking University, Beijing 100083)
    (2 College of Chemistry and Molecular Engineering, Peking University, Beijing 100871)
  • Received:2004-09-28 Revised:2005-08-01 Published:2010-12-10
  • Contact: LEI Xiao-Ping

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在M1受体三维结构未知的情况下, 利用距离比较法(DISCO)对24个具有M1受体激动活性的化合物进行了研究, 构建了M1受体激动剂可能的药效团模型, 为设计新M1受体激动剂提供了参考, 并以此为提问结构在ACD数据库和中草药数据系统(TCMDB)中进行搜索, 得到一系列结构新颖并可能具有M1激动活性的化合物.

关键词: M1受体激动剂, 距离比较法, 药效团模型, 数据库搜索

Not knowing the 3D structure of muscarinic receptors, the pharmacophore models of M1 agonists were constructed using 24 M1 receptor agonists by distance comparison method, providing a reference for designing new M1 agonists. A set of possible M1 agonists to be novel in structure were selected by searching ACD and TCMDB databases with the attained model as a query.

Key words: M1 agonist, distance comparison method, pharmacophore model, database searching