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A physicochemical, thermodynamical, structural and computational evaluation of kynurenic acid/cyclodextrin complexes. | LitMetric

AI Article Synopsis

Article Abstract

In this work, the interaction between Kynurenic acid (KYNA) and several natural and modified cyclodextrins (CDs) is carried out. Among all the CD tested, HPβ-CD showed the strongest complexation constant (K), with a value of 270.94 ± 29.80 M. Between natural (α- and β-) CDs, the complex of KYNA with β-CD was the most efficient. The inclusion complex of KYNA with CDs showed a strong influence of pH and temperature. The K value decreased at high pH values, when the pK was passed. Moreover, an increase of the temperature caused a decrease in the K values. The thermodynamic parameters of the complexation (ΔH°, ΔS° and ΔG°) were studied with negative entropy, enthalpy and spontaneity of the process at 25 °C. Moreover, the inclusion complex was also characterized using FTIR and TGA. Finally, molecular docking calculations provided different interactions and their influence in the complexation constant.

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http://dx.doi.org/10.1016/j.foodchem.2021.129639DOI Listing

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