Combined In Silico and Experimental Investigations of Resveratrol Encapsulation by Beta-Cyclodextrin.

ABSTRACT: The results of the computational and the physicochemical studies of the encapsulation of resveratrol with β-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 β-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-Flynn-Wall and Friedman methods, as well as nonparametric kinetics. The effect of complexation on the kinetic parameters of thermal destruction

SUBMITTER: Iskineyeva A 

PROVIDER: S-EPMC9269368 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature