Spectroscopic and Computational Insights into β- Caryophyllene:α-Cyclodextrin Complex

Abstract- Molecular docking and phase solubility studies were carried out to explore the inclusion behavior of βcaryophyllene (BCP) within α-cyclodextrin (α-CD) cavities, aiming to improve its aqueous solubility and potential bioavailability. Optimized molecular structures of BCP and α-CD were employed in docking simulations to predict hostguest interactions, binding orientations, and stabilization mechanisms. The docking results indicated that BCP fits partially within the hydrophobic cavity of α-CD, forming a stable complex. Complementary phase solubility analysis was performed by equilibrating BCP with increasing concentrations of α-CD, and the resulting UV-absorbance data were used to construct a phase solubility diagram. A linear profile was obtained, suggesting a 1:1 stoichiometric inclusion complex between BCP and α-CD. The apparent stability constant was calculated from the slope of the solubility curve, indicating a moderate binding affinity that facilitates improved solubility of BCP. Further, BCP and α-CD liquid inclusion is carried out to study their absorption and emission capasity. These findings highlight the potential of α-CD as a suitable carrier for BCP encapsulation, providing a foundation for enhanced formulation strategies.