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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 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, thermogravimetric, 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.

SUBMITTER: Iskineyeva A

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

REPOSITORIES: biostudies-literature

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

Iskineyeva Ainara A Fazylov Serik S Bakirova Ryszhan R Sarsenbekova Akmaral A Pustolaikina Irina I Seilkhanov Olzhas O Alsfouk Aisha A AA Elkaeed Eslam B EB Eissa Ibrahim H IH Metwaly Ahmed M AM

Plants (Basel, Switzerland) 20220624 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 measure ...[more]

PMID: 35807628

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Project description:This study presents a novel polymer nanocomposite based on carboxymethyl cellulose and β-cyclodextrin crosslinked with succinic acid (CMC-SA-β-CD) containing nickel cobaltite (NCO) nano-reinforcement. Various analytical techniques have been employed to investigate the structural, thermal, and morphological features of the resulting nanocomposite. The CMC-SA-β-CD/NCO nanocomposite has been utilized as an adsorbent for the removal of bisphenol-A (BPA, R% <40 %), malachite green (MG, R% > 75 %)), and Congo red (CR, no adsorption) from the synthetic wastewater. The study systematically explored the impact of various parameters on the adsorption process, and the interactions between MG and CMC-SA-β-CD/NCO were discussed. The adsorption data were fitted to different models to elucidate the kinetics and thermodynamics of the adsorption process. An artificial neural network (ANN) analysis was employed to train the experimental dataset for predicting adsorption outcomes. Despite a low BET surface area (0.798 m2 g-1), CMC-SA-β-CD/NCO was found to exhibit high MG adsorption capacity. CMC-SA-β-CD/NCO exhibited better MG adsorption performance at pH 5.5, 40 mg L-1 MG dye concentration, 170 min equilibrium time, 20 mg CMC-SA-β-CD/NCO dose with more than 90 % removal efficiency. Moreover, the thermodynamic studies suggest that the adsorption of MG was exothermic with ΔH° value -9.93 ± 0.76 kJ mol-1. The isotherm studies revealed that the Langmuir model was the best model to describe the adsorption of MG on CMC-SA-β-CD/NCO indicating monolayer surface coverage with Langmuir adsorption capacity of 182 ± 4 mg g-1. The energy of adsorption (11.4 ± 0.8 kJ mol-1) indicated chemisorption of MG on the composite surface. The kinetics studies revealed that the pseudo-first-order model best described the adsorption kinetics with q e = 86.7 ± 2.9 mg g-1. A good removal efficiency (>70 %) was retained after five regeneration reuse cycles. The ANN-trained data showed good linearity between predicted and actual data for the adsorption capacity (R-value>0.99), indicating the reliability of the prediction model. The developed nanocomposite, composed predominantly of biodegradable material, is facile to synthesize and exhibited excellent monolayer adsorption of MG providing a new sustainable adsorbent for selective MG removal.

Dataset Information

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

Publications

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

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