Combined In Silico and Experimental Investigations of Resveratrol Encapsulation by Beta-Cyclodextrin
Ainara Iskineyeva; Serik Fazylov; Ryszhan Bakirova; Akmaral Sarsenbekova; Irina Pustolaikina; Olzhas Seilkhanov; Aisha A. Alsfouk; Eslam B. Elkaeed; Ibrahim H. Eissa; Ahmed M. Metwaly
The results of the computational and the physicochemical studies of the encapsulation of resveratrol with &beta:-cyclodextrin are presented here. At first, the molecular docking experiments predicted good binding. Several MD simulations and MM-PBSA experiments confirmed the reliable binding, showing optimal kinetics and energy. As an application, resveratrol inclusion complexes with &beta:-cyclodextrin were obtained in an aqueous alcohol medium via microwave treatment. The results of thermographic measurements of the obtained clathrates using a differential scanning calorimeter are presented, and the obtained activation energy was calculated using the Ozawa&ndash:Flynn&ndash:Wall and Friedman methods, as well as nonparametric kinetics. The effect of complexation on the kinetic parameters of thermal destruction of the &beta:-cyclodextrin&ndash:resveratrol inclusion complex was considered. The morphology of the surface of the obtained clathrate complexes was described using a scanning electron microscope. The spectral properties of the inclusion complex were characterized by FT-IR, 1H, and 13С: NMR spectroscopic data. The obtained in silico, morphological, thermogravimetric, and spectral results confirmed the formation of the resveratrol&ndash:&beta:-cyclodextrin complex. The antioxidant activities of the inclusion complex were determined to be 12.1 &mu:g/mL, compared to 14.3 &mu:g/mL for free resveratrol, indicating an improvement in the bioactivity.
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