西加毒素(CTX)的电子结构及构效关系研究

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

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。

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.