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 (Greenteapolyphenol,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 ,活性大小与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。
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.
出处
《天然产物研究与开发》
CAS
CSCD
2001年第6期19-21,共3页
Natural Product Research and Development
基金
四川大学"学生创新基金"资金项目
