石房蛤毒素(STX)衍生物的电子结构与毒性-结构关系研究

The Studies on Electronic Structure and Structure-Activity Relationship of STX Derivatives

本文对十个石房蛤毒素(Saxitoxin,STX)衍生物进行了量子化学(INDO)计算,得到了多种电子结构信息.据此研究了它们的电子结构特征,确定了它们的活性部位.通过构效关系研究,发现某些电子结构指数与毒性之间存在较好的相关关系.这些结果为讨论该类化合物的作用机理、与受体之间的相互作用及进一步的分子设计提供了有价值的信息.

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.