摘要
Ferulic acid (FA) possesses significant therapeutic potential but is severely limited by its poor water solubility and instability. Although β-cyclodextrin (β-CD) inclusion complexation represents a promising strategy to overcome these limitations, the influence of host-guest molar ratios on complex properties remains inadequately understood. This study addresses this knowledge gap through an integrated experimental-computational approach, systematically investigating FA/β-CD complexes at three molar ratios (1:2, 1:1, 2:1) via structural characterization, molecular dynamics (MD) simulation, and comprehensive physicochemical evaluation. Successful complex formation at all ratios was confirmed by X-ray diffraction, Fourier transform infrared spectroscopy, scanning electron microscopy, and 1 H NMR spectroscopy analysis. MD simulations demonstrated that van der Waals forces primarily drive complex formation, while hydrogen bonds significantly contribute to structural stability. The 2:1 complex exhibited the highest loading efficiency of 21.5% and a 5.03-fold water solubility enhancement compared to pure FA, along with superior antioxidant activity as evidenced by IC 50 values of 0.024 mg/mL for DPPH and 0.042 mg/mL for ABTS radical scavenging. The 1:2 complex demonstrated the highest encapsulation efficiency of 93.3% and best light stability with only 8.53% loss after six days of exposure, and remarkably achieved the highest in vitro bioaccessibility of 93.6% after intestinal digestion. Conversely, the 1:1 complex exhibited optimal thermal stability with 95.18% retention after heating and the highest antibacterial activity against Escherichia coli with an inhibition zone diameter of 18.7 mm. These findings provide comprehensive theoretical guidance for selecting appropriate FA/β-CD molar ratios based on specific application requirements in food preservation, packaging materials, and pharmaceutical formulations.
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