鬼臼毒素衍生物的量子化学研究

对若干个鬼臼毒素衍生物进行了量子化学计算，根据其电子结构及有关分析结果，结合它们对体外L1210白血病细胞生长的抑制活性(IC50)，讨论了它们的活性部位及构效关系，发现具有较高活性的化合物分子中有三个重要部位：C4位为有效的修饰位点；B环及E环是重要的活性部位，其中B环是接受电子的主要活性部位，其正电性越高，活性越强；E环及其4'位酚羟基氧的负电性越高，活性越强。

A quantum chemistry study of podophyllotoxin derivatives

A number of podophyllotoxin derivatives were analyzed by AM1 method. Some information from the calculation results and the inhibition of L1210 indicate that there are three structurally distince domains: The C4 position is an effective modified point. The B ring and E ring are important active centers. The results also show that the hole of positive charge in B ring easily combines with an acceptor within the molecule. The E ring along with its C4'xyl group is an important center of negative electricity.