黄烷醇类化合物抗氧化性的构效关系

目的　采用分子力学和量子化学从头计算的方法 ,研究黄烷醇类化合物抗氧化性的构效关系。方法　系统地计算了阿福豆素、儿茶素和培儿茶素等 3种黄烷醇类化合物的能量与电子结构 ,还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羟基键级及电荷差。结果　黄烷醇类化合物抗氧化能力的顺序为培儿茶素 >儿茶素 >阿福豆素。结论　根据计算结果 ,黄烷醇类化合物抗氧化的能力与酚羟基的脱氢活性有关 ,并从能量和电子结构的角度给予了理论解释

The quantitative structure-activity relationship on antioxidative activities of flavanol compounds

OBJECTIVE Molecular mechanics and quantum chemistry methods were used to study the quarititative structure-activity relationship(QSAR) on the antioxidative activities of flavanol compounds. METHODS The energy and electronic structures of the flavanol compounds including afzelechin(AC),catechin(CC) and gallocatechin(GC) have been calculated.The change of enery and electronic structure from the free radicals and like quinones compounds in the reactive process of the flavanol compounds dehydrogenation oxidation have been calculated. RESULTS The structure stabilities of flavanol compound isomers and reactive activities was GC>CC>AC.CONCLUSION According to the calculation results, the ant-oxidaty activities sequence of flavanol compounds have been explained.