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.

Background. The research results of fat-soluble vitamin D₃ (cholecalciferol) encapsulation with β-cyclodextrin have been presented in this work. The vitamin D₃ inclusion complex with β-cyclodextrin was obtained under microwave radiation. The surface morphology of obtained clathrate inclusion complexes was described with the help of a scanning electron microscope. The thermographic measurement results on a differential scanning calorimeter have been presented. The activation energy of the β-cyclodextrin : vitamin D₃ clathrate complex thermal oxidative destruction reaction was calculated. The clathrate thermal destruction kinetic parameters were determined. The inclusion complex spectral properties were characterized by IR-Fourier and ¹H and ¹³C NMR spectroscopy. The existence of β-cyclodextrin inclusion complex with vitamin D₃ in a 2 : 1 ratio was confirmed by the experimental results. The activation energy of thermal destruction of the inclusion complex of β-cyclodextrin with vitamin D₃ was calculated using four different methods.

The encapsulation of the famous alkaloid, anabasine, with β-CD was studied to obtain a more stable and bioavailable inclusion complex. Various in silico and experimental studies of the obtained β-CD-anabasine complex are presented. Firstly, molecular docking studies were conducted against the α, β, and γ cyclodextrins to explore which subclass is the best for encapsulation. The obtained results that pointed at β-cyclodextrin were further confirmed by five MD simulations and MM-PBSA studies. Experimentally, the spectral properties of the anabasine β-cyclodextrin complex were determined by FT-IR, ¹H, and ¹³C-NMR spectroscopic methods. Additionally, the surface morphology of the anabasine β-cyclodextrin was investigated using a scanning electron microscope. Furthermore, the outputs of the thermographic measurements utilizing a differential scanning calorimeter were displayed. The activation energy of the reaction of thermo-oxidative destruction of the clathrate complex was calculated, and the kinetic parameters of the thermal destruction processes were decided using the Freeman–Carroll, Sharpe–Wentworth, Achar, and Coates–Redfern methods. The kinetic parameters of the thermal decomposition of the anabasine β-cyclodextrin were in agreement and verified the reliability of the obtained results. The obtained computational, spectral, morphological, and thermogravimetric results verified the successful formation of the anabasine β-cyclodextrin complex.

This paper presents a comprehensive analysis of the thermal stability and decomposition mechanisms of IPN hydrogels based on polyvinyl alcohol (PVA) and a copolymer network of poly(ethylene glycol) diacrylate–poly(ethylene glycol) methacrylate (PEGDA–PEGMA). Using thermogravimetric analysis (TGA/DTG) and multi-approach kinetic analysis (Friedman and Ozawa–Flynn–Wall isoconversion methods, nonparametric kinetics, Shestaka-Berggren model), the influence of composition on the processes of dehydration, thermal destruction, and the distribution of activation energy by degrees of conversion was investigated. The constructed three-dimensional kinetic “landscapes” made it possible to identify characteristic features of the behavior of various samples, including differences in the rate and mechanisms of destruction. It was found that an increase in the content of PVA enhances moisture binding and shifts the T_max of dehydration to higher temperatures, while an increase in the concentration of PEGDA forms a denser network that limits moisture retention and accelerates thermal decomposition. Calculation of diffusion coefficients using the Fick model showed a decrease in D with an increase in network density, which reflects an increase in resistance to moisture mass transfer. The combination of the data obtained demonstrates the multistage nature of thermal destruction and allows for the targeted selection of hydrogel compositions for biomedical, environmental, and materials science applications, including drug delivery systems, sorbents and heat-resistant coatings.

In this study, the synthesis and properties of β-cyclodextrin-functionalized silver nanoparticles and their loading with a drug component are considered. β-Cyclodextrin was used as a reducing agent and stabilizer in the preparation of silver nanoparticles. The use of β-CD-AgNPs in loading molecules of the alkaloid cytisine (Cz) and its O,O-dimethyl-N-cytisinilphosphate (CzP) derivative, which have pronounced antiviral properties, was studied. The formation of β-CD-Cz-AgNPs and β-CD-CzP-AgNPs was confirmed by UV spectroscopy and X-ray diffraction spectroscopy. Scanning electron microscopy and transmission electron microscopy showed that the obtained β-CD-Cz-AgNP and β-CD-CzP-AgNP nanocomposites were well dispersed with particle sizes in the range of 3–20 nm. ¹H-, ¹³C-NMR and COSY, HMQC, HMBC and Fourier transform infrared spectroscopy revealed the reduction and encapsulation of AgNPs by β-Cz, and the TEM imaging results showed an increase in the size of nanoparticles after the introduction of cytisine and its phosphorus derivative. The kinetic parameters of the thermal degradation process of β-CD, Cz, CzP and their inclusion complexes Cz(CzP)-β-CD-AgNPs under isothermal conditions, which ensure the preservation of the kinetic triplet, were determined. The differences in the mechanism of thermal decomposition of the studied materials are described by the parameters of the Šesták–Berggren model (m and n), which demonstrated differences for different compounds: for β-CD, the values of the parameters m and n are 0.47 and 0.53, respectively, while for CzP-β-CD-AgNPs they reach values of 0.66 and 1.34. These results indicate differences in the mechanism of thermal decomposition of the studied materials.