Molecular Encapsulation of α-Tocopherol in a Large-Ring Cyclodextrin, CD26

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In this study, the phase solubility of the CD26/α-tocopherol complex was investigated to assess the possible ratios between host and guest in the solution phase. Next, the host–guest association of the CD26/α-tocopherol complex at different ratios of 1:2, 1:4, 1:6, 2:1, 4:1, and 6:1 was studied by all-atom molecular dynamics (MD) simulations. At 1:2 ratio, two α-tocopherol units interact spontaneously with CD26, forming an inclusion complex, as supported by the experimental data. In the 2:1 ratio, a single α-tocopherol unit was encapsulated by two CD26 molecules. In comparison, increasing the number of α-tocopherol or CD26 molecules above two led to self-aggregation and consequently limited the solubility of α-tocopherol. The computational and experimental results indicate that a 1:2 ratio could be the most suitable stoichiometry to use in the CD26/α-tocopherol complex to improve α-tocopherol solubility and stability in inclusion complex formation.

The different initial CD26:α-tocopherol ratios used for the complexes in this study: (A) 1:2 (a), 1:2 (b), 1:2 (c), 1:4, and 1:6, and (B) 2:1 (a), 2:1 (b), 2:1 (c), 4:1, and 6:1. The complexes were generated by setting the distance between the centers of mass (Cm) of α-tocopherol and CD26 at 20 Å.

Sangkhawasi, M.; Kerdpol, K.; Ismail, A.; Nutho, B.; Hanpiboon, C.; Wolschann, P.; Krusong, K.; Rungrotmongkol, T.; Hannongbua, S. In Vitro and In Silico Study on the Molecular Encapsulation of α-Tocopherol in a Large-Ring Cyclodextrin. Int. J. Mol. Sci. 202324, 4425.

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