黄酮体化合物抗肿瘤活性的量子化学研究  

Quantum chemistry study on the anti-tumor activity of flavonoids compounds

作　　者：马波[1] 李梦龙[1] 周在德[1] 陈放[2] 

机构地区：[1]四川大学化学学院,四川成都610064 [2]四川大学生命科学学院,四川成都610064

出　　处：《化学研究与应用》2002年第2期149-152,共4页Chemical Research and Application

基　　金：国家自然科学基金资助项目 (2 98770 16)

摘　　要：本文对黄酮类化合物抗肿瘤活性进行了量子化学研究。采用从头算方法计算了黄酮体化合物的电荷分布 ,并基于电荷分布提出了黄酮体化合物表现抗肿瘤活性时与受体作用的模型 :A环与受体的负电荷中心结合 ,C环与受体的正电荷中心结合 ,其他部分通过氢键与受体发生作用 。Quantum chemistry study on the anti tumor activity of flavonoids compounds was carried out using ab inito method at the HF/6 31G ** level in this article.Net charge distributions of flavonoids compounds were computed and a model of interaction between the compounds and acceptors were put forward:ring A combines with the negative charge center of the acceptor;ring B combines with the positive charge center of the acceptor and the other place interacts with acceptor by hdrogen bond,which plays a great role in their interaction.

关 键 词：黄酮体 从头算方法 结构活性关系 抗肿瘤活性 量子化学 植物药 抗肿瘤药物 

分 类 号：R979.1[医药卫生—药品] R282.71[医药卫生—药学]