Acta Chimica Sinica ›› 1994, Vol. 52 ›› Issue (5): 441-447. Previous Articles     Next Articles

Original Articles

石房蛤毒素(STX)衍生物的电子结构与毒性-结构关系研究

陈常英;潘心富;孙跃光;陈春华   

  1. 中国人民解放军药物化学研究所药物分子设计实验室
  • 出版日期:1994-05-15 发布日期:1994-05-15

The studies on electronic structure and structure-activity relationship of STX derivatives

Chen Changying;Pan Xinfu;Sun Yueguang;Chen Chunhua   

  • Online:1994-05-15 Published:1994-05-15

The quantum chemical (INDO) calculations have been undertaken for 10 STX derivatives, various informations of electronic structure were obtained. The feature of electronic structure and active site in these compounds were investigated on the basis of calculated results. It was found that there are remarkable correlation relationships between some indices of electronic structure and the toxicity by the studies of structure-activity relationship. These results provides useful informations for discussion on acting mechanism, interaction with receptor and further molecular design.

Key words: ELECTRONIC STRUCTURE, STRUCTURE ACTIVITY RELATIONSHIP, SAXITOXIN, QUANTUM CHEMISTRY, CORRELATION COEFFICIENT

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