@article{jfnr201421217,
author={{Meng, Qing and Yang, Ziyin and Jie, Guoliang and Gao, Ying and Zhang, Xinghai and Li, Wei and Li, Bo and Tu, Youying},
title={Evaluation of Antioxidant Activity of Tea Polyphenols by a Quantum Chemistry Calculation Method - PM6},
journal={Journal of Food and Nutrition Research},
volume={2},
number={12},
pages={965--972},
year={2014},
url={http://pubs.sciepub.com/jfnr/2/12/17},
issn={2333-1240},
abstract={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= ¨C0.910, 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.},
doi={10.12691/jfnr-2-12-17}
publisher={Science and Education Publishing}
}