显脉香茶菜素和毛叶香茶菜二萜的抗癌活性半经验MNDO研究

Theoretical studies on the anticancer activities of nervosin and rabdoepigibbrellolide

目的解释显脉香茶菜素和毛叶香茶菜二萜的抗癌活性差别。方法用MNDO的计算方法对显脉香茶菜素和毛叶香茶菜二萜的结构进行优化和处理 ,计算结构参数和电子参数。结果计算表明 ,显脉香茶菜素存在一个抗癌活性区 ,此区的活性明显高于毛叶香茶二萜的相应结构区。结论量化计算较好地解释了显脉香茶菜素具有抗癌活性 。

Aim To explain the anticancer activity difference between nervosin and rabdoepigibbrellolide.Methods The optimization and treatment of the structures of nervosin and rabdoepigibbrellolide was performed by using the semiempirical MNDO method,and the parameters of the structure and electron were calculated.Results The result of calculation proved that nervosin had an anticancer active zone against cancer,the activity of newosin was apparently higher than rabdoepigibbrellolide.Conclusion The quantum chemistry calculation illustrated that nervosin had anticancer activity,while rabdoepigibbrellolide had little.