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

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.