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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，抗氧化活性及密度泛函理论研究

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Catechin derivatives were synthesized, and their structures were characterized by 1H-NMR, 13C-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 μM, 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 (η, μ, ω, ω+, and ω?), 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，并通过 1 H-NMR， 13 C-NMR表征其结构。质谱。评价目标化合物的抗氧化活性。化合物2具有最高的抗氧化活性，IC 50 值为136.637μM，而甲基化衍生物的活性较弱。密度泛函理论（DFT）的研究是在B3LYP / 6-311 ++ G（d，p）的理论水平上进行的。根据几何形状，分子静电势（MEP），键解离焓（EDE），HOMO和LUMO以及反应性指数（η，μ，ω ，ω + 和ω ？ < / small>），我们从其结构预测了儿茶素及其衍生物的自由基清除能力。我们还发现，儿茶素的B环比A环或D环具有更强的电子供体，并且键离解焓（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的抗氧化剂化合物。

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