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

Qing MengDepartment of Tea Science, Zhejiang University, Hangzhou, ChinaZiyin YangKey Laboratory of Plant Resource Conservation and Sustainable Utilization, South China Botanical Garden, Chinese Academy of Sciences, Guangzhou, ChinaGuoliang JieDepartment of Tea Science, Zhejiang University, Hangzhou, ChinaYing GaoDepartment of Tea Science, Zhejiang University, Hangzhou, ChinaXinghai ZhangDepartment of Applied Engineering, Zhejiang Economic and Trade Polytechnic, Hangzhou, ChinaWei LiDepartment of Tea Culture, Zhejiang Shuren University, Hangzhou, ChinaBo LiDepartment of Tea Science, Zhejiang University, Hangzhou, ChinaYouying TuDepartment of Tea Science, Zhejiang University, Hangzhou, China

2014en

ABI

Аннотация

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= â0.910, 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.

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DOI: 10.12691/jfnr-2-12-17

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