文章基本信息

标题：Evaluation of Antioxidant Activity of Tea Polyphenols by a Quantum Chemistry Calculation Method - PM6
本地全文：下载
作者：Qing Meng ; Ziyin Yang ; Guoliang Jie 等
期刊名称：Journal of Food and Nutrition Research
印刷版ISSN：2333-1119
电子版ISSN：2333-1240
出版年度：2014
卷号：2
期号：12
页码：965-972
DOI：10.12691/jfnr-2-12-17
语种：English
出版社：Science and Education Publishing
摘要：Tea polyphenols arepowerful natural antioxidants. To quickly evaluate theantioxidantactivity of these compounds, a quantum chemistry calculation method - PM6 was employed to calculate the heat of formation (HOF). The HOF valuewas negatively correlated well (r= –0.910, RMS=0.12) with the antioxidant activity of flavanols (catechins), flavonols (kaempferol, quercetin, and myricetin), flavanones (dihydromyricetin), anthocyanins (delphinidin, cyanidin, pelargonidin), proanthocyanidins and theaflavins. The number and position of hydroxyl, and the structural groups influencing the conjugation between the B- and C-rings could affect the HOF value and radical scavenging activity of flavonoids. Therefore, the HOF value could be used as a descriptor for modeling antioxidant activity of polyphenols.
关键词：antioxidantactivity; tea polyphenols; HOF; PM6