黄酮类化合物的生物活性与电子结构关系的量子化学研究  

CNDO/2 STUDY ON FLAVONOIDS

作　　者：张金桐[1] 宋仰弟 

机构地区：[1]山西农业大学基础部,太谷030801

出　　处：《山西农业大学学报》1993年第2期134-140,共7页

摘　　要：本文采用CNDO/2量子化学计算程序,对十一种黄酮化合物进行了计算,得到电子结构信息,由此探讨了黄酮类化合物的生物活性与化学结构的关系。结果表明,由MO指标推测的药物活性部位及药效作用同实验一致,MO指标可作为黄酮药物分子结构改造提高药效的理论依据。Flaconoids with different chemical structure varies in activitise. In order to expound the relationship between chemical structure and pharmacological activities in the molecular level, the eleven kinds of flavonoids which are of specificial structural law and biological activities were calculated using CNDO/2 prigram and crystal parameters. The results show that activities position deduced by MO index coincide with those determined experimently. Moreover some bilogical mechanism of some flavonoids were apprached initially.

关 键 词：黄酮类化合物 生物活性 电子结构 

分 类 号：O641.121[理学—物理化学]