Interactions of Sodium Salicylate with β-Cyclodextrin and an Anionic Resorcin[4]arene: Mutual Diffusion Coefficients and Computational Study
The interaction between sodium salicylate (NaSal) and the two macrocycles 5,11,17,23-tetrakissulfonatomethylene-2,8,14,20-tetra(ethyl)resorcinarene (Na<sub>4</sub>EtRA) and β-cyclodextrin (β-CD) has been studied by the determination of ternary mutual diffusion coefficients, and spectrosc...
Main Authors: | , , , , , , , , , |
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Format: | Article |
Language: | English |
Published: |
MDPI AG
2023-02-01
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Series: | International Journal of Molecular Sciences |
Subjects: | |
Online Access: | https://www.mdpi.com/1422-0067/24/4/3921 |
Summary: | The interaction between sodium salicylate (NaSal) and the two macrocycles 5,11,17,23-tetrakissulfonatomethylene-2,8,14,20-tetra(ethyl)resorcinarene (Na<sub>4</sub>EtRA) and β-cyclodextrin (β-CD) has been studied by the determination of ternary mutual diffusion coefficients, and spectroscopic and computational techniques. The results obtained by the Job method suggest that the complex formation is given in a 1:1 ratio for all systems. The mutual diffusion coefficients and the computational experiments have shown that the β-CD-NaSal system presents an inclusion process, whereas the Na<sub>4</sub>EtRA-NaSal system forms an outer-side complex. This fact is also in line with the results obtained from the computational experiments, where the calculated solvation free energy has been found to be more negative for the Na<sub>4</sub>EtRA-NaSal complex because of the partial entry of the drug inside the Na<sub>4</sub>EtRA cavity. |
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ISSN: | 1661-6596 1422-0067 |