Formation and stabilization mechanism of beta-cyclodextrin inclusion complex with C10 aroma molecules

文献类型： 外文期刊

第一作者： Deng, Changyue

作者： Deng, Changyue;Cao, Chuan;Zhang, Yingying;Hu, Jingwei;Gong, Yongqiang;Zheng, Mingming;Zhou, Yibin;Cao, Chuan;Zheng, Mingming

作者机构：

关键词： Aroma molecules; beta-Cyclodextrin; Inclusion complex; Structure; Molecular dynamics simulation; Mechanisms

期刊名称：FOOD HYDROCOLLOIDS （ 影响因子：11.504； 五年影响因子：11.357 ）

ISSN： 0268-005X

年卷期： 2022 年 123 卷

页码：

收录情况： SCI

摘要： The formation and stabilization mechanisms of inclusion complexes (ICs) between beta-cyclodextrin (beta-CD) and five C10 aroma molecules were simultaneously investigated using experimental methods and molecular dynamics (MD) simulation. XRD, thermodynamic, FTIR and NMR analyses confirmed the formation of inclusion complexes, which had a new crystal structure and better thermal stability. MD simulation based on the molecular level including molecular structure (RMSD and Rg), solubility (RDF and SASA), interaction energy (Coul, vdW and H-bonds), and solvation and binding free energy, further clarified the properties of the inclusion complexes. The aroma molecules cause conformational changes in the inclusion complexes. The solubility of the inclusion complexes was lower than that of beta-CD. The main driving force for the spontaneous entrance of aroma molecules into the cavity is van der Waals interactions. H-bonds are closely related to conformational changes, interactions and solubility.

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