Theoretical Investigation on the Relationship between the Structures and Antioxidant Activities of Myricetin and Dihydromyricetin
邱松山;姜翠翠;黄瑶;周如金
(Development Center of Technology for Fruit & Vegetables Storage and Processing Engineering, Guangdong University of Petrochemical Technology, Maoming 525000, China)
杨梅素及二氢杨梅素分子结构和抗氧化活性关系的理论研究
QIU Song-Shan;JIANG Cui-Cui;HUANG Yao;ZHOU Ru-Jin
(Development Center of Technology for Fruit & Vegetables Storage and Processing Engineering, Guangdong University of Petrochemical Technology, Maoming 525000, China)
The geometry of myricetin and dihydromyricetin was optimized by DMol3 program based on DFT. The optimized structures have been proved to be stable by real frequencies obtained. The parameters of geometry optimization, vibration frequencies, atomic charges, thermodynamics, Fukui functions, and frontier molecular orbital had been obtained. The thermodynamic properties of 2 molecules were fitted and the relationship between the thermodynamic function and temperature was obtained. The correlation coefficient of the obtained equations is larger than 0.99, indicating that the function is approximately linear in the whole temperature range. The calculated results showed the O–H molecular structures were the main group affecting the antioxidant activity and the oxygen in the benzene ring is the electrophilic reaction site. Ortho-OH on the benzene formed intramolecular hydrogen bonds, which contributed to the stability of the benzene ring. It may be the active site for the occurrence of the reaction.
This project was supported by the Science andTechnology Project of Guangdong Province (2016B010122032) and Natural Science Foundation of Guangdong Province (05300953)
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引用本文:
邱松山;姜翠翠;黄瑶;周如金. Theoretical Investigation on the Relationship between the Structures and Antioxidant Activities of Myricetin and Dihydromyricetin[J]. 结构化学, 2017, 36(3): 416-422.
QIU Song-Shan;JIANG Cui-Cui;HUANG Yao;ZHOU Ru-Jin. 杨梅素及二氢杨梅素分子结构和抗氧化活性关系的理论研究. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2017, 36(3): 416-422.
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2017, Vol. 36 
