| 引用本文: | 金能智,齐燕姣,向春杰,者建武,杨博超.异鼠李素和异鼠李素-3-O-葡萄糖苷的抗氧化活性分析[J].生物信息学,2017,15(2):112-119. |
| JIN Nengzhi,QI Yanjiao,XIANG Chunjie,ZHE Jianwu,YANG Bochao.Study on antioxidant activity of isorhamnetin and isorhamnetin-3-O-glucoside[J].Chinese Journal of Bioinformatics,2017,15(2):112-119. |
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| 摘要: |
| 槲皮素类化合物是众多黄酮类中活性最高的化合物之一,在医药方面有很强的药效功效。本研究选取两种槲皮素类黄酮化合物异鼠李素和异鼠李素-3-O-葡萄糖苷作为目标化合物,运用Gaussian 09软件密度泛函(DFT)方法从分子总能量、O-H解离焓(BDE)的理论表征、前线分子轨道及其轨道能级、原子的净电荷布居等方面研究异鼠李素和异鼠李素-3-O-葡萄糖苷的抗氧化活性。结果表明,异鼠李素活性大于异鼠李素-3-O-葡萄糖苷,两类分子4位的酚羟基失去氢之后对抗氧化活性的整体影响是最大的,酚羟基在这个位置上就具有较明显的高活性特征,分子中引入的糖苷不参与前线分子轨道的形成,不具有消除自由基活性的作用,但它对于分子本身的极性有很大的影响,可以改变分子在机体反应时的溶解度和吸收度。这对进一步深入研究槲皮素类黄酮化合物的抗氧化活性以及抗氧化剂的结构改良等提供了重要的科学依据。 |
| 关键词: 槲皮素 异鼠李素 异鼠李素-3-O-葡萄糖苷 抗氧化活性 |
| DOI：10.3969/j.issn.1672-5565.20161124001 |
| 分类号:O641.3 |
| 文献标识码:A |
| 基金项目: |
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| Study on antioxidant activity of isorhamnetin and isorhamnetin-3-O-glucoside |
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JIN Nengzhi1, QI Yanjiao2, XIANG Chunjie2, ZHE Jianwu1, YANG Bochao1
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(1.Gansu Province Computing Center, Lanzhou 730030, China; 2. School of Chemical Engineering, Northwest Minzu University, Lanzhou 730124, China)
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| Abstract: |
| Quercetin compounds which are one of the most active compounds in many flavonoids have a strong efficacy efficacy in medicine. Two quercetin flavonoids isorhamnetin and isorhamnetin-3-O-glucoside are selected as the target compounds, and Gaussian 09 software and the density functional theory (DFT) method are used to study on antioxidant activity of isorhamnetin and isorhamnetin-3-O-glucoside from the total energy, the dissociation enthalpy of H-O bond (BDE), the front molecular orbital and the energy level and atomic net charge. The results show the activity of isorhamnetin was greater than isorhamnetin isorhamnetin-3-O-glucoside, and the loss of hydrogen by the phenolic hydroxyl groups at the 4position is the greatest for the two types molecules antioxidant activity overall, phenolic hydroxyl in this position shows obvious high activity characteristics. Although the glycosides do not have the effect of eliminating free radical activity, it is not involved in the formation of frontier molecular orbitals,and it has a great impact on the polarity of the molecule itself, can change the molecular solubility in the body and absorbance. The study provides further scientific basis for the further study on the antioxidant activity of quercetin flavonoids and the improvement of antioxidant structure. |
| Key words: Quercetin Isorhamnetin Isorhamnetin-3-O-glucoside Antioxidant activity |
