Experimental and theoretical study on antioxidant activity of the four anthocyanins
Experimental and theoretical study on antioxidant activity of the four anthocyanins
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四种花青素抗氧化活性的实验与理论研究
DOI：
10.1016/j.molstruc.2019.127509
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发表时间：
2020-03-15
影响因子：
3.8
通讯作者：
Zuo, Yong
中科院分区：
文献类型：
--
作者：
Ma, Yi;Feng, Yunhui;Zuo, Yong
研究紫薯中4种花色苷的抗氧化活性。采用DPPH自由基清除能力和抗脂质过氧化能力评价其抗氧化活性。所测花色苷均表现出良好的抗氧化活性。在B3 LYP/6- 31 G（d）水平上对两种主要的抗氧化机制，即氢原子转移（HAT）机制和单电子转移（CT）机制进行了研究。结果表明，4 '-OH具有较低的键离解焓（BDE）值。所有的花色苷都被证明可以作为很好的候选者来提供一个H原子，以产生稳定的自由基物种。在所有研究的分子中，白藜芦醇表现出最低的电离电位（IP）。四种花色苷经糖苷配体取代后，其IP值变化显著。用分子简化法对所需药效团进行分析，表明简化模型的协同作用是其抗氧化活性的主要原因。(C)2019年爱思唯尔出版
This study aimed to investigate the antioxidant properties of four anthocyanins from purple potato. The antioxidant activities were evaluated using the DPPH radical scavenging ability assay and the ability to inhibit lipid peroxidation. All of the tested anthocyanins showed good antioxidant activities. Also, two main antioxidative mechanisms, including H atom transfer (HAT) and single electron transfer (CT), were examined at the B3LYP/6-31G(d) level of theory. The results showed 4'-OH possessed lower bond dissociation enthalpy (BDE) values compared with that of other OH groups. All anthocyanins were demonstrated that can be used as good candidates to donate an H atom to give rise to originate stable radical species. Among all investigated molecules, resveratrol exhibited the lowest ionization potential (IP). And four anthocyanins displayed significantly various IP values after substituted with glycoside ligand. Analysis of necessary pharmacophores by the molecular simplification method suggested that the synergetic effect of simplified models was responsible for the antioxidative activity. (C) 2019 Published by Elsevier B.V.