Combined In Silico and Experimental Investigations of Resveratrol Encapsulation by Beta‐Cyclodextrin
Iskineyeva A. Fazylov S. Bakirova R. Sarsenbekova A. Pustolaikina I. Seilkhanov O. Alsfouk A.A. Elkaeed E.B. Eissa I.H. Metwaly A.M.
July-1 2022MDPI
Plants
2022#11Issue 13
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 cal-orimeter 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 of the β‐cyclodextrin–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, thermogravi-metric, and spectral results confirmed the formation of the resveratrol–β‐cyclodextrin complex. The antioxidant activities of the inclusion complex were determined to be 12.1 μg/mL, compared to 14.3 μg/mL for free resveratrol, indicating an improvement in the bioactivity.
antioxidant activity , clathrate , cyclodextrins , inclusion com-plexes , molecular modeling , vitamin resveratrol , β‐cyclodextrin
Text of the article Перейти на текст статьи
Saken Seifullin Kazakh Agrotechnical University, Nur‐Sultan, 010000, Kazakhstan
Chemistry Faculty, Karagandy University of the Name of Academician E.A. Buketov, Karaganda, 100024, Kazakhstan
Karaganda Medical University, Karaganda, 100012, Kazakhstan
Kokshetau State University, Kokshetau, 020000, Kazakhstan
Department of Pharmaceutical Sciences, College of Pharmacy, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, Riyadh, 11671, Saudi Arabia
Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Riyadh, 13713, Saudi Arabia
Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al‐Azhar University, Cairo, 11884, Egypt
Pharmacognosy and Medicinal Plants Department, Faculty of Pharmacy (Boys), Al‐Azhar University, Cairo, 11884, Egypt
Biopharmaceutical Product Research Department, Genetic Engineering and Biotechnology Research Institute, City of Scientific Research and Technological Applications, Alexandria, 21934, Egypt
Saken Seifullin Kazakh Agrotechnical University
Chemistry Faculty
Karaganda Medical University
Kokshetau State University
Department of Pharmaceutical Sciences
Department of Pharmaceutical Sciences
Pharmaceutical Medicinal Chemistry & Drug Design Department
Pharmacognosy and Medicinal Plants Department
Biopharmaceutical Product Research Department
10 лет помогаем публиковать статьи Международный издатель
Книга Публикация научной статьи Волощук 2026 Book Publication of a scientific article 2026