Abstract
The objective of our study is to investigate rosmarinic acid (RoA) functionalities (antioxidant activity) and eliminate practical limitations (bitter taste, poor solubility, and low stability) when included in two modified β-cyclodextrin cavities (2-HP & AC)-β-CyD. The binding 1: 1 stoichiometry of (2-HP & AC)-β-CyD: RoA inclusion complexes (ICs) were prepared with AL type solubility as an enthalpy-driven process and recognized by various experimental methods. All molecular docking and molecular dynamic simulation results indicated that accompanying one and two hydrogen bonds, van der Waals interactions play a significant role in the inclusion of RoA into modified β-CyD cavities. These methods proved that the 2-HP-β-CyD: RoA IC is more stable than AC- β-CyD: RoA IC. Finally, the effect of modified β-CDs on photo- and chemical stability of RoA monitored can be interesting in its potential application as a food supplement with antioxidant activity and lowering the risk of cancers and heart disease.
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