物理化学学报 >> 1998, Vol. 14 >> Issue (05): 444-447.doi: 10.3866/PKU.WHXB19980512

研究论文 上一篇    下一篇

咪唑-1-羟酸酯类化合物的构效关系研究

王瑾玲, 孙命, 苏华庆, 缪方明   

  1. 天津师范大学晶体化学研究所，天津 300074
  • 收稿日期:1997-09-08 修回日期:1997-10-27 发布日期:1998-05-15
  • 通讯作者: 王瑾玲

3D-Quantitative Structure-Activity Relationship Studies of Imidazole-1-carboxylates

Wang Jin-Ling, Sun Ming, Su Hua-Qing, Miao Fang-Ming   

  1. Institute of Crystallography,Tianjin Normal University,Tianjin 300074
  • Received:1997-09-08 Revised:1997-10-27 Published:1998-05-15
  • Contact: Wang Jin-Ling

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摘要：

利用CoMFA方法，对20种咪唑-l-羧酸酯类化合物进行了三维定量构效关系研究．研究结果表明，影响其药效的主要因素是空间结构．得到了具有较强预测能力的QSAR模型．在此基础上，设计了高活性的化合物，并发现了分子中存在着明显的芳环堆积现象，可能和对受体的识别有关．

关键词: 咪唑-1-羟酸酯, 三维定量构效关系(3D-QSAR), 抑制剂, 方环堆积效应

Abstract:

 A set of 20 novel imidazole-1-carboxylates compounds inhibiting botrylis cinerea has been investigated by Comparative Molecular Field Analysis (CoMFA). Quantitative Structure -Activity Relationship (3D - QSAR) model with high prediction has been obtained. The result showed that the steric effect is the dominant factor affecting the activity. And the stock action of aromatic rings which may by related to the recognition of acceptor has been found.

Key words: Imidazole-1-carboxylates, 3D-QSAR, Inhibitor, Stock action of aromatic rings