黄烷醇类化合物抗氧化性的构效关系研究

Study on Relationship of the Energy and Electronic Structure of Flavanol Compounds

本文采用分子力学和量子化学从头计算方法,系统地计算了阿福豆素、儿茶素和培儿茶素等三种黄烷醇类化合物的能量与电子结构,讨论了黄烷醇类化合物各种立体异构体的结构稳定性和酚羟基反应活性问题。另外计算了黄烷醇类化合物在脱氢氧化反应过程中生成自由基和类醌化合物的能量变化和电子结构的变化,根据计算结果阐明了黄烷醇类化合物抗氧化性顺序,并从能量和电子结构的角度给予了理论解释。

In this paper, the energy and electronic structure of the flavanol compounds including afzelechin(AC),catechin(CC)and gallocatechin(GC) have been calculated by using molecular mechanics and quantum chemistry methods. The structure stabilitiesof flavanol compounds isomers and reactive activities of phenolic hydroxyl of flavanol compounds have been discussed. The energychange and electronic structure change in the reactive process of the flavanol compounds dehydrogenation oxidation produced freeradicals and like-quinones compounds have been calculated. Based on the calculation results, the antioxidative activities sequenceof flavanol compounds have been explained. According to energy, electronic structure and reactive activities of flavanol compoundsthe theoretical expositions have been provided.