昆仑雪菊中2个查尔酮化合物抗氧化活性构效关系

The Antioxidant Activity Structure-Activity Relationship of Two Chalcone Compounds in Kunlun Chrysanthemum

[目的]研究昆仑雪菊中2个查尔酮化合物的抗氧化活性的大小顺序,解释这2个化合物抗氧化活性产生差异的原因。[方法]采用密度泛函理论(DFT)方法在B3LYP/6-311++G(d,p)计算水平下对2个查尔酮化合物进行了电子结构、酚羟基氢键解离能、分子轨道能级差3个方面的数据分析。[结果]2个查尔酮化合物抗氧化活性的大小与分子结构中酚羟基数目及分子内氢键数目多少呈正相关,与酚羟基氢键解离能、分子轨道能级差呈负相关。[结论]理论模型预测结果与试验所测结果一致,解释了试验上2个化合物抗氧化活性大小差异的原因。

[Objective] To study the antioxidant activity of two chalcone compounds of Kunlun chrysanthemum and explain the causes of the differences in antioxidant activity of two compounds. [Method] Using density functional theory （DF＇F） method at B3LYP/6-311 ＋ ＋ G （d, p） level, the electronic structure, hydroxyl hydrogen bond dissociation energy and molecular orbital energy in two chalcone compounds were analyzed. [ Result] The antioxidant activity of two chalcone compounds were positively correlated with number of phenolic hydroxyl groups and number of intramolecular hydrogen bends in molecular structure, negatively correlated with the phenolic hydroxyl hydrogen bend dissociation energy, molecular orbital energy levels. [ Conclusion ] The forecast results of theoretical model were consistent with the experimental results, which explained the causes of the differences in antioxidant activity of two compounds in the experiment.