短裸甲藻毒素(Brevetoxins)的电子结构与构效关系研究

对短裸甲藻毒素衍生物进行了电子结构研究和构象分析，确定了它们的活性部位，探讨了作用方式，讨论了它们的结构-活性关系及受体的相互作用，解释了衍生物之间活性差异的原因。研究结果表明，分子骨架中段环上的烯键，A环及R烯键对活性有重要影响，分子骨架的折曲程度对活性也有较大影响。

Studies on electronic structure and the structure-activity relationship of brevetoxins (BTX)

The study of the electronic structure and conformation analysis were carried out on Brevetoxin and its analogs. Their active sites and the mode of action were determined, their structure- activity relationship and the interaction with receptors were discussed and the reason for the difference of activity between the analogs was given. It is found that the olefinic bond in the middle of molecule backbone, ring A and the olefinic bond in R are essential for the activity, and the bending of the molecular backbone has also effect on the activity. The study showes that the electron density of olefinic bond and the unoccupied orbitals indices of the olefinic bond as well as the molecular dipole moment correlate with the biological activity, respectively. The results show the electron structure has important effect on the activity. Moreover, the site of unsaturated ring in the middle of molecular backbone also has strong influence on the activity.