The formation and stabilization mechanisms of inclusion complexes (ICs) between β-cyclodextrin (β-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 β-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.
Large-ring cyclodextrins (LR-CDs) have excellent water solubility and large hydrophobic cavity, yet little is known about the encapsulation properties of LR-CDs as novel encapsulants for aroma molecules. In this study, LR-CDs were used to encapsulate eight aroma molecules, and the resulting inclusion complexes were investigated using FTIR, NMR, XRD, and molecular dynamics (MD) simulations. LR-CDs formed amorphous inclusion complexes, enhancing the dispersibility and thermal stability of the encapsulated aroma molecules. Compared to β-CD, LR-CDs possessed larger and more flexible cavity, showing higher encapsulation efficiency (59.7 %–72.9 %) for larger or more hydrophobic aroma molecules. MD simulations revealed stable conformations of the inclusion complexes. The entry of aroma molecules into the cavity was driven by hydrophobic interactions, while van der Waals forces and hydrogen bonding stabilized them within the cavity at different positions. This work highlights the encapsulation properties of LR-CDs and provides new insights into their potential applications in the food industry.
危险品化学品经营许可证（带存储）