量子化学计算法分析蒙古黄芪中部分黄酮类化合物抗氧化作用机制

Antioxidant mechanism analysis of some flavones from Astragalus membranaceus(Fish.) Bge.Var.mongholicus(Bge.) Hsiao by quantum chemistry

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(ΔE_{HOMO)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。}

Abstract: 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 ΔE_HOMO 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.