氧代白藜芦醇的β-环糊精和羟丙基-β-环糊精包合机制及计算分析。
Encapsulation Mechanism of Oxyresveratrol by β-Cyclodextrin and Hydroxypropyl-β-Cyclodextrin and Computational Analysis.
机构信息
State Key Laboratory of Food Science and Technology, Jiangnan University, Wuxi 214122, China.
Fujian Province Key Laboratory for the Development of Bioactive Material from Marine Alge, College of Oceanology and Food Science, Quanzhou Normal University, Quanzhou 362000, China.
出版信息
Molecules. 2017 Oct 31;22(11):1801. doi: 10.3390/molecules22111801.
In this study, the encapsulation mechanism of oxyresveratrol and β-cyclodextrin (β-CD) and hydroxypropyl-β-cyclodextrin (HP-β-CD) was studied. As this research shows, oxyresveratrol and two cyclodextrins (CDs) were able to form inclusion complexes in a 1:1 stoichiometry. However, the interaction with HP-β-CD was more efficient, showing up as higher encapsulation constant () (35,864.72 ± 3415.89 M). The values exhibited a strong dependence on temperature and pH, which decreased as they increased. From the thermodynamic parameters (Δ⁰, Δ⁰, and Δ⁰) of the oxyresveratrol loaded β-CD (oxyresveratrol-β-CD) and HP-β-CD (oxyresveratrol-HP-β-CD), it could be seen that the complexation process was spontaneous and exothermic, and the main driving forces between oxyrsveratrol and CDs were hydrogen bonding and van der waals force. Besides, molecular docking combined with ¹H-NMR were used to explain the most possible mode of interactions between oxyresveratrol and CDs.
在这项研究中，研究了白藜芦醇与β-环糊精（β-CD）和羟丙基-β-环糊精（HP-β-CD）的包合机制。研究表明，白藜芦醇与两种环糊精（CDs）以 1:1 的化学计量比形成包合物。然而，与 HP-β-CD 的相互作用更有效，表现出更高的包合常数（）（35,864.72±3415.89 M）。值对温度和 pH 值具有很强的依赖性，随着温度和 pH 值的升高而降低。从负载白藜芦醇的 β-CD（白藜芦醇-β-CD）和 HP-β-CD（白藜芦醇-HP-β-CD）的热力学参数（Δ⁰、Δ⁰和Δ⁰）可以看出，包合过程是自发的和放热的，白藜芦醇与 CDs 之间的主要驱动力是氢键和范德华力。此外，还结合 ¹H-NMR 进行了分子对接，以解释白藜芦醇与 CDs 之间最可能的相互作用模式。
Zotero 插件