Synthesis, antioxidant activity, and density functional theory study of catechin derivatives
Wang, Jing1; Tang, Han1; Hou, Bo3; Zhang, Pan1; Wang, Qi1; Zhang, Bang-Lei1; Huang, Ye-Wei1; Wang, Ya1; Xiang, Ze-Min1; Zi, Cheng-Ting1; Wang, Xuan-Jun1,2; Sheng, Jun1,2
2017
发表期刊RSC ADVANCES
ISSN2046-2069
卷号7期号:85页码:54136-54141
摘要Catechin derivatives were synthesized, and their structures were characterized by H-1-NMR, C-13-NMR, and mass spectrometry. The target compounds were evaluated for their antioxidant activities. Compound 2 showed the highest antioxidant activity, with an IC50 value of 136.637 mu M, whereas methylated derivatives showed weak activity. Density functional theory (DFT) studies were carried out at the B3LYP/6-311++G (d, p) level of theory. According to the geometries, molecular electrostatic potential (MEP), bond dissociation enthalpy (EDE), the HOMO and LUMO, and reactivity indices (eta, mu, omega, omega(+), and omega(-)), we predicted the free radical scavenging capacity of catechins and their derivatives from their structures. We also found that the B-ring of catechins is a stronger electron donor than the A-or D-ring, and that there is a good relationship between the bond dissociation enthalpies (BDEs). These theoretical results will be helpful in the development of new or modified antioxidant compounds.
语种英语
引用统计
文献类型期刊论文
条目标识符http://ir.kib.ac.cn/handle/151853/60484
专题植物化学与西部植物资源持续利用国家重点实验室
作者单位1.Yunnan Agr Univ, Pu Er Tea Acad, Key Lab Pu Er Tea Sci, Minist Educ, Kunming 650201, Yunnan, Peoples R China
2.State Key Lab Conservat & Utilizat Bioresources Y, Kunming 650201, Yunnan, Peoples R China
3.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources West Ch, Kunming 650201, Yunnan, Peoples R China
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GB/T 7714
Wang, Jing,Tang, Han,Hou, Bo,et al. Synthesis, antioxidant activity, and density functional theory study of catechin derivatives[J]. RSC ADVANCES,2017,7(85):54136-54141.
APA Wang, Jing.,Tang, Han.,Hou, Bo.,Zhang, Pan.,Wang, Qi.,...&Sheng, Jun.(2017).Synthesis, antioxidant activity, and density functional theory study of catechin derivatives.RSC ADVANCES,7(85),54136-54141.
MLA Wang, Jing,et al."Synthesis, antioxidant activity, and density functional theory study of catechin derivatives".RSC ADVANCES 7.85(2017):54136-54141.
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