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Synthesis, antioxidant activity, and density functional theory study of catechin derivatives

机译：儿茶素衍生物的合成，抗氧化活性和密度泛函理论研究

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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.
机译：合成儿茶素衍生物，其结构的特征在于H-1-NMR，C-13-NMR和质谱。评价目标化合物以抗氧化活性。化合物2显示出最高的抗氧化活性，IC50值为136.637μm，而甲基化衍生物显示出弱活性。密度泛函理论（DFT）研究是在B3LYP / 6-311 ++ G（D，P）理论水平的情况下进行的。根据几何形状，分子静电潜力（MEP），粘合解离焓（EDE），HOMO和LUMO，以及反应性指数（ETA，MU，OMEGA，OMEGA（+）和OMEGA（ - ）），我们预测了自由儿茶素及其衍生物的激进清除能力。我们还发现，B形CateChins是比A-OR D形的更强的电子供体，并且在粘合解离焓（BDE）之间存在良好的关系。这些理论结果将有助于开发新的或改性抗氧化化合物。

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  • 来源
    《RSC Advances》 |2017年第85期|共6页
  • 作者

    Wang Jing; Tang Han; Hou Bo; Zhang Pan; Wang Qi; Zhang Bang-Lei; Huang Ye-Wei; Wang Ya; Xiang Ze-Min; Zi Cheng-Ting; Wang Xuan-Jun; Sheng Jun;

  • 作者单位

    Yunnan Agr Univ Pu Er Tea Acad Key Lab Pu Er Tea Sci Minist Educ Kunming 650201 Yunnan Peoples R China;

    Yunnan Agr Univ Pu Er Tea Acad Key Lab Pu Er Tea Sci Minist Educ Kunming 650201 Yunnan Peoples R China;

    Chinese Acad Sci Kunming Inst Bot State Key Lab Phytochem &

    Plant Resources West Ch Kunming 650201 Yunnan Peoples R China;

    Yunnan Agr Univ Pu Er Tea Acad Key Lab Pu Er Tea Sci Minist Educ Kunming 650201 Yunnan Peoples R China;

    Yunnan Agr Univ Pu Er Tea Acad Key Lab Pu Er Tea Sci Minist Educ Kunming 650201 Yunnan Peoples R China;

    Yunnan Agr Univ Pu Er Tea Acad Key Lab Pu Er Tea Sci Minist Educ Kunming 650201 Yunnan Peoples R China;

    Yunnan Agr Univ Pu Er Tea Acad Key Lab Pu Er Tea Sci Minist Educ Kunming 650201 Yunnan Peoples R China;

    Yunnan Agr Univ Pu Er Tea Acad Key Lab Pu Er Tea Sci Minist Educ Kunming 650201 Yunnan Peoples R China;

    Yunnan Agr Univ Pu Er Tea Acad Key Lab Pu Er Tea Sci Minist Educ Kunming 650201 Yunnan Peoples R China;

    Yunnan Agr Univ Pu Er Tea Acad Key Lab Pu Er Tea Sci Minist Educ Kunming 650201 Yunnan Peoples R China;

    Yunnan Agr Univ Pu Er Tea Acad Key Lab Pu Er Tea Sci Minist Educ Kunming 650201 Yunnan Peoples R China;

    Yunnan Agr Univ Pu Er Tea Acad Key Lab Pu Er Tea Sci Minist Educ Kunming 650201 Yunnan Peoples R China;

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