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目的:验证目前关于抗氧化剂的结构-活性关系及理论计算方法的有效性。方法:首先用结构-活性关系初步解释五种抗氧化剂的活性差异,其次用半经验量子化学方法AMl计算抗氧化剂与其自由基生成热的差值(△HOF值),并以此为理论指标深入阐释五种抗氧化剂的活性差异。结果:计算得出几种抗氧化剂的△HOF值为:阿魏酸,150.58 kJ·mol~(-1);阿魏酸负离子,122.64 kJ·mol~(-1);阿魏酸修饰物,137.70 kJ·mol~(-1);阿魏酸修饰物负离子,118.99 kJ·mol~(-1);丹参素,134.17 kJ·mol~(-1);芦丁,137.83 kJ·mol~(-1);L-EGCG,124.39 kJ·mol~(-1);芍药酮,176.79 kJ·mol~(-1),据此解释了它们抗氧化活性的差别,并探讨了如何进一步提高其抗氧化活性.结论:现有的关于抗氧化剂的结构-活性关系和理论研究方法可以较好地解释实验现象,并可为其结构修饰,进一步提高抗氧化活性提供指导。
OBJECTIVE: To verify the current structure-activity relationship of antioxidants and the effectiveness of theoretical methods. Methods: First, the structure-activity relationships were used to explain the differences in the activities of the five antioxidants. Secondly, the difference between the antioxidant activity and free radical generation (△ HOF) was calculated by semi-empirical quantum chemistry method (AMl) Explain the differences in the activity of the five antioxidants. Results: The △ HOF values of several antioxidants were calculated as follows: ferulic acid, 150.58 kJ · mol -1, ferulic acid anions, 122.64 kJ · mol -1, ferulic acid, 137.70 kJ · mol -1; ferric acid modified negative ion, 118.99 kJ · mol -1; Danshensu, 134.17 kJ · mol -1; Rutin, 137.83 kJ · mol ~ (-1) 1), L-EGCG (124.39 kJ · mol -1) and paeoniflorin (176.79 kJ · mol -1), respectively, explaining their differences in antioxidant activity and discussing how to further increase their antioxidant activity Activity.Conclusion: The existing structure-activity relationship and theoretical research methods for antioxidants can explain the experimental phenomena well and provide guidance for their structural modification and further improvement of antioxidant activity.