| 应用量子化学方法研究茶多酚类抗氧化剂的构效关系 |
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| 引用本文： | 彭国平,楼凤昌.应用量子化学方法研究茶多酚类抗氧化剂的构效关系[J].天然产物研究与开发,2001,13(6):19-21. |
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| 作者姓名： | 彭国平 楼凤昌 |
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| 作者单位： | 1. 南京中医药大学,南京,210029
2. 中国药科大学,南京,210009 |
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| 基金项目： | 四川大学"学生创新基金"资金项目 |
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| 摘 要： | 采用分子力学和量子化学从头计算方法,研究了不同结构茶多酚（Green tea polyphenol,GTP)抗氧化活性的构效关系。计算结果表明,茶多酚类的抗氧化活性与其释放活泼氢生成苯氧自由基的能力有关,添生大小与O－H间的Mulliken集居数、前线轨道能量、反应终态能量下降量及苯氧自由基稳定性有关。
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| 关 键 词： | 从头计算 茶多酚 抗氧化剂 自由基 量子化学方法 构效关系 |
| 修稿时间： | 2001年9月24日 |
A STUDY OF THE RELATIONSHIP BETWEEN STRUCTURES AND ANTIOXIDATIVE ACTIVITIES OF GREE TEA POLYPHENOLS BY QUANTUM CHEMICAL CALCULATION |
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| SU Yi,ZHOU Lu,ZUO Zhi-li,ZHAO Cai-bin.A STUDY OF THE RELATIONSHIP BETWEEN STRUCTURES AND ANTIOXIDATIVE ACTIVITIES OF GREE TEA POLYPHENOLS BY QUANTUM CHEMICAL CALCULATION[J].Natural Product Research and Development,2001,13(6):19-21. |
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| Authors: | SU Yi ZHOU Lu ZUO Zhi-li ZHAO Cai-bin |
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| Abstract: | Relationship between the electron structures in different green tea polyphenols and their antioxidative activities was studied by the calculation of molecular mechanics and quantum chemistry.The free radical scavenging activity of green tea polyphenols(GTP)is related to their the capability of generating phenoxyl free radical after H-abstraction rom GTP.The antioxidative activities have a bearing on their O-H Mulliken electron population,frontier orbital,the decreased energy at the ending state and the stability of phexoxyl free radical. |
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| Keywords: | Ab initio Green tea polyphenols Antioxidation Free radicals |
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