Journal of Food and Nutrition Research
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Journal of Food and Nutrition Research. 2014, 2(12), 965-972
DOI: 10.12691/jfnr-2-12-17
Open AccessArticle

Evaluation of Antioxidant Activity of Tea Polyphenols by a Quantum Chemistry Calculation Method - PM6

Qing Meng1, Ziyin Yang2, Guoliang Jie1, Ying Gao1, Xinghai Zhang3, Wei Li4, Bo Li1, and Youying Tu1,

1Department of Tea Science, Zhejiang University, Hangzhou, China

2Key Laboratory of Plant Resource Conservation and Sustainable Utilization, South China Botanical Garden, Chinese Academy of Sciences, Guangzhou, China

3Department of Applied Engineering, Zhejiang Economic and Trade Polytechnic, Hangzhou, China

4Department of Tea Culture, Zhejiang Shuren University, Hangzhou, China

Pub. Date: November 21, 2014

Cite this paper:
Qing Meng, Ziyin Yang, Guoliang Jie, Ying Gao, Xinghai Zhang, Wei Li, Bo Li and Youying Tu. Evaluation of Antioxidant Activity of Tea Polyphenols by a Quantum Chemistry Calculation Method - PM6. Journal of Food and Nutrition Research. 2014; 2(12):965-972. doi: 10.12691/jfnr-2-12-17


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.

antioxidantactivity tea polyphenols HOF PM6

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