槲皮素水化性质的量子化学研究

Quantum-chemical study on the hydration activities of quercetin

采用密度泛函理论对槲皮素不同羟基位置上的水合物及其水合阴离子进行深入分析,获得槲皮素水合物的优化几何结构信息、与水分子的络合反应能量、NBO电荷、前线轨道能量及图像.对槲皮素各个羟基位点的水化性质进行解析,并从分子水平对其内在成因进行了阐释,希望对槲皮素的水化性质的研究及其衍生物的开发奠定理论支撑.

The hydration of quercetin at different hydroxyl positions and the ionization of these complexes were calculated with the aid of density functional theory. On this basis, the optimized structural information, energy transformation, NBO charges and frontier orbitals analysis of quercetin hydrate were conducted. Finally, the origins of the hydration activities of quercetin were clarified at the molecular level. We hope the present research on the hydration properties of quercetin could benefit the development of its derivatives.