Large-ring cyclodextrins for efficient encapsulation of diverse aroma molecules: Exploring mechanism of inclusion complex formation and stabilization

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.