Beta-Cyclodextrin

Shams S. S, et al. Results in Chemistry, 2025, 14, 102159.

The interaction between β-cyclodextrin and the anticancer drug 6-thioguanine was examined using density functional theory (DFT) to evaluate β-cyclodextrin's potential as a nanocarrier. Geometrical optimizations and electronic property analyses were conducted with Gaussian 09 software employing the B3LYP/6-31G* level of theory. Multiple orientations of the 6-thioguanine molecule inside the β-cyclodextrin cavity were modeled to assess the influence of electronic instability, steric repulsion, and dipole–dipole interactions. Natural Bond Orbital (NBO) analysis and Density of States (DOS) diagrams were used to explore electronic transitions and HOMO–LUMO energy gaps. To correlate structural and spectral changes, Gauge-Independent Atomic Orbital (GIAO) calculations were applied to simulate NMR and UV spectra, revealing a red shift in λ_max from 299 nm to 308 nm upon complex formation. Additionally, Quantum Theory of Atoms in Molecules (QTAIM), Electron Localization Function (ELF), and Localized Orbital Locator (LOL) analyses confirmed stable noncovalent interactions within the host–guest complex. These computational experiments demonstrate that β-cyclodextrin effectively encapsulates 6-thioguanine, enhancing its electronic stability and supporting its application as a nanocarrier for targeted drug delivery systems.

Gao Q, et al. Carbohydrate Polymers, 2025, 358, 123513.

In this study, β-cyclodextrin (β-CD) was employed to construct a V-type starch-cyclodextrin (VC) composite carrier for the efficient encapsulation of p-anisaldehyde, aiming to improve its stability and applicability in sweet cherry preservation. The VC composites were synthesized via an anti-solvent precipitation method. Specifically, a 5% (w/v) suspension of Gelose 80 (G80 starch) and β-CD in deionized water was heated to 160 °C in a sealed high-pressure reactor for 3 hours under continuous stirring. After cooling to 90 °C, four volumes of anhydrous ethanol were introduced to induce precipitation, followed by a 1-hour stirring period. The resulting mixture was centrifuged at 2795 g for 8 minutes, and the precipitate was washed twice with ethanol. The final product was oven-dried at 70 °C for 5 hours, ground, and sieved through a 100-mesh (∼53 μm) screen to yield a uniform powder.

Mangiacapre E, et al. Carbohydrate Polymers, 2025, 123819.

β-cyclodextrin (β-CD) was utilized as a key component in the formation of a novel supramolecular deep eutectic solvent (SUPRADES) through complexation with lactic acid (LA). The β-CD:LA SUPRADES was prepared at a molar ratio of 1:30 using a simple thermal mixing method. Specifically, β-CD and LA were combined and subjected to continuous stirring while heating at 333.15 K until a uniform, homogeneous liquid was formed. The resultant system remained stable as a clear liquid at room temperature, with a residual water content of 5.28 ± 0.22 %, as quantified by Karl Fischer titration.

To investigate the influence of hydration, SUPRADES-water mixtures were subsequently generated by systematically introducing deionized water at varying weight percentages. Molecular Dynamics simulations, coupled with X-ray scattering analysis, revealed a well-dispersed molecular architecture. Lactic acid molecules were shown to form stabilizing hydrogen-bonded sheaths around individual β-CD units, effectively preventing aggregation and enhancing solvation.