物理化学学报 >> 2000, Vol. 16 >> Issue (04): 307-311.doi: 10.3866/PKU.WHXB20000404

研究论文 上一篇    下一篇

西加毒素(CTX)的电子结构及构效关系研究

陈常英, 丁晓琴, 冯珊   

  1. 中国人民解放军药物化学研究所,北京 102205
  • 收稿日期:1999-06-05 修回日期:1999-09-13 发布日期:2000-04-15
  • 通讯作者: 陈常英

Studies on Electronic Structure and Structure-Activity Relationship of Ciguatoxin(CTX)

Chen Chang-Ying, Ding Xiao-Qin, Feng Shan   

  1. Institute of Pharmaceutical Chemistry,PLA,Beijing 102205
  • Received:1999-06-05 Revised:1999-09-13 Published:2000-04-15
  • Contact: Chen Chang-Ying

摘要:

应用MNDO方法对CTX衍生物进行了量子化学计算 ,得到了它们的电子结构信息.根据构象分析研究了它们的空间结构.推测出它们的活性部位 ,探讨了与受体结合时的作用方式 ,讨论了结构 -活性关系 ,解释了活性差异的原因.研究结果表明该类化合物的D、E、F环和A环及其支链等部位的不饱和键对活性有重要影响.

关键词: CTX, 电子结构, 空间结构, 构效关系

Abstract:

The MNDO calculation was undertaken for CTX and its analogs and the information of their electronic structures was obtained. Conformation analysis was carried out to study their structures. Their active sites and the way of action were determined, their structure-activity relationship and the interaction with receptors were discussed and the reason related to the difference of activity between analogs was explained. It was found that the unsaturated bond which located at ring D, ring E, ring F and ring A and the side chain are important to the activity which gives clues for further molecular design.

Key words: CTX, Electronic structure, Conformation, Structure-activity relationship