摘要
运用量子化学计算方法,研究蒙古黄芪中12个黄酮类化合物量子化学参数与抗氧化活性的关系。结果发现,用最高占据分子轨道(HOMO)能级逐差(ΔEHOMO)法预测的目标化合物活性强弱顺序与文献报道的实验结果非常接近。在表征化合物抗氧化活性方面,该方法可能会为预测化合物的抗氧化活性提供参考。
Quantum chemistry calculation method was applied to research the relationship between the quantum chemistry parameters of twelve flavones from Astragalus Mongholicus and their antioxidant activities.The objected compounds′ activity order predicted by ΔEHOMO was very similar to the experimental results reported by literature.With respect to the representation of compounds′ antioxidant activity,this theory maybe provide some reference for researchers.
出处
《中国药科大学学报》
CAS
CSCD
北大核心
2011年第1期39-43,共5页
Journal of China Pharmaceutical University
关键词
量子化学
黄酮
抗氧化
机制
最高占据分子轨道
quantum chemistry
flavones
antioxidation
mechanism
hightest occupied molecular orbital
