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

被引：1

作者：

Galindres, Diana M. ^{[1
]}

Espitia-Galindo, Nicolas ^{[2
,3
]}

Valente, Artur J. M. ^{[4
]}

Sofio, Sara P. C. ^{[4
]}

Rodrigo, M. Melia ^{[5
]}

Cabral, Ana M. T. D. P. V. ^{[6
]}

Esteso, Miguel A. ^{[5
,7
]}

Zapata-Rivera, Jhon ^{[3
]}

Vargas, Edgar F. ^{[2
]}

Ribeiro, Ana C. F. ^{[4
]}

机构：

[1] Univ Amer, Fac Ciencias & Humanidades, Grp Fisicoquim & Anal Matemat Physchemath, Avda Circunvalar 20-53, Bogota 110321, Colombia

[2] Univ Andes, Fac Ciencias, Dept Quim, Grp Termodinam Soluc, Cra 1 18A-12, Bogota 111711, Colombia

[3] Univ Andes, Dept Chem, Mol Elect Struct Grp, Carrera 1 18A-10, Bogota 111711, Colombia

[4] Univ Coimbra, Dept Chem, CQC IMS, P-3004535 Coimbra, Portugal

[5] Univ Alcala, UD Quim Fis, Alcala De Henares 28805, Spain

[6] Univ Coimbra, Fac Pharm, P-3000548 Coimbra, Portugal

[7] Univ Catolica Avila, Fac Hlth Sci, Calle Los Canteros s-n, Avila 05005, Spain

来源：

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES | 2023年 / 24卷 / 04期

关键词：

beta-cyclodextrin; sodium sulfonated resorcinarenes; sodium salicylate; diffusion by Taylor technique; transport properties; computational calculations; BASIS-SETS; INCLUSION COMPLEX; TERNARY; SYSTEMS; BINARY; DRUGS;

D O I：

10.3390/ijms24043921

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The interaction between sodium salicylate (NaSal) and the two macrocycles 5,11,17,23-tetrakissulfonatomethylene-2,8,14,20-tetra(ethyl)resorcinarene (Na(4)EtRA) and beta-cyclodextrin (beta-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 beta-CD-NaSal system presents an inclusion process, whereas the Na(4)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(4)EtRA-NaSal complex because of the partial entry of the drug inside the Na(4)EtRA cavity.

引用

页数：16

共 13 条

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