Theoretical elucidation of DPPH radical-scavenging activity difference of antioxidant xanthones

被引：34

作者：

Ji, HF

Tang, GY

Zhang, HY ^{[1
]}

机构：

[1] Shandong Univ Technol, Lab Computat Biol, Zibo 255049, Peoples R China

[2] Shandong Univ Technol, Shandong Prov Res Ctr Bioinformat Engn & Tech, Zibo 255049, Peoples R China

来源：

QSAR & COMBINATORIAL SCIENCE | 2005年 / 24卷 / 07期

关键词：

AMI; antioxidant; density functional theory; ionization potential; O-H bond dissociation enthalpy; xanthones;

D O I：

10.1002/qsar.200430917

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

As naturally occurring polyphenols, xanthones are rather active in scavenging 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical. By means of quantum chemical calculation, we reveal that the activity difference of xanthones can be elucidated by their different O-H bond dissociation enthalpies (BDEs) and can be further explained in terms of electronic effect and intramolecular hydrogen bond effect of substituents. The unique structure of xanthones enables them to be promising antioxidants with advantages of rather low O-H BDE and relatively high ionization potential.

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页码：826 / 830

页数：5

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