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首页> 外文期刊>Journal of Physical Organic Chemistry >How glucosylation triggers physical-chemical properties of curcumin: An experimental and theoretical study
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How glucosylation triggers physical-chemical properties of curcumin: An experimental and theoretical study

机译：糖基化如何触发姜黄素的物理化学性质的实验和理论研究

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In the present study, we investigate the structures of glucosylated curcumin derivatives with DFT at B3LYP/6-31G* level. A conformational analysis is performed in order to determine the conformational minimum (GS) and rotational transition state (TS) of curcumin derivatives and then their electronic features are evaluated. HOMO and LUMO frontier orbitals and maps of electron density potential (MEPs) are plotted and compared. In order to correlate their predicted spectroscopic properties with IR, UV-vis and NMR experimental data we extended the theoretical study on electronic properties to different solvents (H_2O, MeOH, ACN, DMSO). The main finding is that the curcuminic core maintains the same geometrical and electronic structures in all compounds miming the metal coordination capability showed by curcumin. Therefore, we may confirm that the presence of glucose does not affect the electronic properties of the derivatives.
机译：在本研究中，我们研究了D3在B3LYP / 6-31G *水平上具有DFT的糖基化姜黄素衍生物的结构。进行构象分析以确定姜黄素衍生物的构象最小值（GS）和旋转转变态（TS），然后评估其电子特征。绘制并比较了HOMO和LUMO前沿轨道以及电子密度势（MEP）的图。为了将其预测的光谱性质与IR，UV-vis和NMR实验数据相关联，我们将电子性质的理论研究扩展到了不同的溶剂（H_2O，MeOH，ACN，DMSO）。主要发现是，姜黄素核在所有化合物中都保持相同的几何和电子结构，从而模仿了姜黄素所显示的金属配位能力。因此，我们可以证实葡萄糖的存在不影响衍生物的电子性质。

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