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Interactions of Sodium Salicylate with β-Cyclodextrin and an Anionic Resorcin[4]arene: Mutual Diffusion Coefficients and Computational Study.

ABSTRACT: The interaction between sodium salicylate (NaSal) and the two macrocycles 5,11,17,23-tetrakissulfonatomethylene-2,8,14,20-tetra(ethyl)resorcinarene (Na4EtRA) 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 Na4EtRA-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 Na4EtRA-NaSal complex because of the partial entry of the drug inside the Na4EtRA cavity.

SUBMITTER: Galindres DM 

PROVIDER: S-EPMC9961392 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature

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Interactions of Sodium Salicylate with β-Cyclodextrin and an Anionic Resorcin[4]arene: Mutual Diffusion Coefficients and Computational Study.

Galindres Diana M DM   Espitia-Galindo Nicolás N   Valente Artur J M AJM   Sofio Sara P C SPC   Rodrigo M Melia MM   Cabral Ana M T D P V AMTDPV   Esteso Miguel A MA   Zapata-Rivera Jhon J   Vargas Edgar F EF   Ribeiro Ana C F ACF  

International journal of molecular sciences 20230215 4

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 experi  ...[more]

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