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
Flavonoid quantum chemistry
Calculation
Phsiological activity
