物理化学学报 >> 1997, Vol. 13 >> Issue (02): 101-105.doi: 10.3866/PKU.WHXB19970202

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钾离子通道开放剂的药效团模型分析

陈红明,周家驹,谢桂荣,庞素华   

  1. 中国科学院计算机化学开放实验室,北京 100080
  • 收稿日期:1996-10-28 修回日期:1996-12-06 发布日期:1997-02-15
  • 通讯作者: 周家驹

The Studies on Pharmacophore Model of K+ Channel Opener

Chen Hong-Ming,Zhou Jia-Ju,Xie Gui-Rong,Pang Su-Hua   

  1. Laboratory of Computer Chemostry,Institute of Chemical Metallurgy,Chinese Academy of Science,Beijing 100080
  • Received:1996-10-28 Revised:1996-12-06 Published:1997-02-15
  • Contact: Zhou Jia-Ju

关键词: 钾离子通道开放剂, 比较分子场分析, QSAR

Abstract:

In this paper, a set of ATP sensitive K+ channel openers (KCO), whose structure are different, were investigated with the aim to develope our previously defined KCO's pharmacophore model. To validate the effectiveness of the pharmacophore model, A comparative molecule field analysis (CoMFA) was proceeded, aligning the molecules according to the requirernent of the model, and good results were obtained. This pharmacophore model may be a start point to design new KCO compounds.

Key words: K+ channel opener, CoMFA, Pharmacophore model, QSAR