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Rational cyclodextrin selection for cinnamon essential oil encapsulation: Performance regulation based on physicochemical characterization and molecular simulation.

Jing Lin,Kegang Wu,Pingping Wang,X. Duan,Jiasi Chen,Ting Ding,Haoyue Xue

Published 2025 in Food Chemistry

ABSTRACT

Cinnamon essential oil (CEO) has a complex composition and is volatile. The study aimed to estimate the feasibility of α-, β-, and γ-cyclodextrin (CD) to encapsulate CEO by co-precipitation. The physical properties variations, stabilization, and formation processes of the inclusion complexes (ICs) were investigated using experimental methods and molecular dynamics (MD) simulation. The β-CD/CEO IC offered optimal encapsulation efficiency (97.61 %), while γ-CD/CEO IC showed the highest loading capacity (125.81 mg·g-1). GC-MS revealed cavity size-dependent selectivity: α-CD enriched o-Methoxycinnamaldehyde, while β- and γ-CD enriched (E)-Cinnamaldehyde. α-CD/CEO IC exhibited superior thermal/antioxidant stability, excellent solubility, and rapid release. Molecular docking suggested that hydrogen bonding contributed to enhanced complex stability. MD simulation indicated van der Waals forces as the primary interaction, with binding energies following α- > β- > γ-CD. These findings provide key insights for rational CD selection in flavor preservation and controlled release systems.

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