化学学报 ›› 1992, Vol. 50 ›› Issue (3): 237-243. 上一篇    下一篇

研究论文

杜鹃花科植物有毒成分的电子结构及构效关系

陈常英;刘助国;潘心富;连洪寿;李玉林;陈春华   

  1. 中国人民解放军药物化学研究所
  • 出版日期:1992-03-15 发布日期:1992-03-15

The electronic structure and structure-activity relationship of ericaceous toxins

CHEN CHANG YING;LIU ZHUGUO;PAN XINFU;LIAN HONGSHOU;LI YULIN;CHEN CHUNHUA   

  • Online:1992-03-15 Published:1992-03-15

本文应用INDO方法, 对由杜鹃花科植物中提取分离的九个化合物进行了量子化学计算, 得到了分子轨道波函数等多种电子结构信息, 并计算了这些化合物活性部位的分子静电势, 得到了静电势图。用分子图形技术与药理性质相同的其它生物碱类毒素进行了空间结构比较。研究了它们的电子结构特征和活性部位, 讨论了作用机理及电子结构与毒性之间的关系。

关键词: 毒性, 构效关系, 结构与性能关系, 电子结构, 活性部位, 作用机理, 杜鹃花科, 有毒成份, INDO法, 团花毒素

The quantum chem. (INDO) calcns. have been undertaken for 9 compounds extracted and separated from Ericaceae plants. Various quantum chem. indexes were calculated and electrostatic potential contour maps were obtained. The authors made a comparison by technol. of mol. graphics for the space structure of these compounds and some alkaloids that the pharmacol. nature are the same as ericaceous toxins. The electronic structure, active site, acting mechanism and relationship between the electronic structure and the toxicity of these compounds were discussed and reasons for the differences of toxicity were explained on the basis of these results.

Key words: TOXICITY, STRUCTURE ACTIVITY RELATIONSHIP, STRUCTURE AND PROPERTY CORRELATION, ELECTRONIC STRUCTURE, ACTIVE SITE, ACTION MECHANISM, ERICACEAE

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