Journal
FOOD CHEMISTRY
Volume 387, Issue -, Pages -Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.foodchem.2022.132910
Keywords
Oleic acid; beta-Cyclodextrin; Inclusion complex; Hydrogen bonds; Density functional theory calculation
Funding
- National Science Fund for Distinguished Young Scholars of China [31725022]
- National Natural Science Foundation of China [31501446, 31601430]
- Key Program of National Natural Science Foundation of China [31930084]
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The physicochemical properties and interactions of the complex of oleic acid (OA) and beta-cyclodextrin (beta-CD) were studied using experimental and computational methods. The study confirmed the stability improvement of the OA/beta-CD complex and the formation of hydrogen bonds between the carboxyl group of OA and the beta-CD cavity. This research provides a theoretical basis for the development of nutritional supplements containing unsaturated fatty acids encapsulated by beta-CD.
The physicochemical properties and interactions of the complex of oleic acid (OA) and beta-cyclodextrin (beta-CD) were studied by experimental and computational methods. Differential scanning calorimetry and X-ray diffraction confirmed the successful preparation of OA/beta-CD inclusion complex. The stability of the complex was improved, exhibiting a 61.2 C higher degradation temperature and a lower peroxide value than OA. Raman and Fourier transform infrared spectroscopy studies revealed that the carboxyl group of OA entered into the beta-CD cavity to form hydrogen bonds, which was confirmed by conformational search and weak interactions analysis. Dispersion energy from van der Waals (-290.79 kJ/mol) contributed 87.3% to total interaction energy (-253.88 kJ/mol). Topological analysis showed that four moderate hydrogen bonds were formed between OA and beta-CD with the bond energy ranging from -76.05 to -30.25 kJ/mol. This work provided theoretical basis for the development of nutritional supplements containing unsaturated fatty acids encapsulated by beta-CD.
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