Experimental and DFT study on complexation of the strontium cation with cyclosporin A

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F15%3A43899603" target="_blank" >RIV/60461373:22340/15:43899603 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/60460709:41330/15:68302 RIV/60461373:22810/15:43899603

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.molstruc.2015.06.086" target="_blank" >http://dx.doi.org/10.1016/j.molstruc.2015.06.086</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molstruc.2015.06.086" target="_blank" >10.1016/j.molstruc.2015.06.086</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Experimental and DFT study on complexation of the strontium cation with cyclosporin A

Popis výsledku v původním jazyce

By using extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium Sr2+(aq) + 2A(-)(aq) + 1(nb) reversible arrow 1 center dot Sr2+(nb) + 2A(-)(nb) occurring in the two-phase water-nitrobenzene system(A(-) = picrate, 1 = cyclosporin A; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K-ex (1 center dot Sr2+,2A(-)) = 0.1 +/- 0.1. Further, the stability constant of the 1 center dot Sr2+ complex in nitrobenzene saturated with water wascalculated for a temperature of 25 degrees C: log beta(nb) (1 center dot Sr2+) = 9.2 +/- 0.1. Finally, applying quantum mechanical OFT calculations, the most probable structure of the proven 1 center dot Sr2+ cationic complex was derived. In the resulting complex, the "central" cation Sr2+ is bound by five bonds to the corresponding five oxygen atoms of the parent cyclosporin A ligand. The interaction energy, E(int), of the investigated 1 center dot Sr2+ complex, involving the 7-point c

Název v anglickém jazyce

Experimental and DFT study on complexation of the strontium cation with cyclosporin A

Popis výsledku anglicky

By using extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium Sr2+(aq) + 2A(-)(aq) + 1(nb) reversible arrow 1 center dot Sr2+(nb) + 2A(-)(nb) occurring in the two-phase water-nitrobenzene system(A(-) = picrate, 1 = cyclosporin A; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K-ex (1 center dot Sr2+,2A(-)) = 0.1 +/- 0.1. Further, the stability constant of the 1 center dot Sr2+ complex in nitrobenzene saturated with water wascalculated for a temperature of 25 degrees C: log beta(nb) (1 center dot Sr2+) = 9.2 +/- 0.1. Finally, applying quantum mechanical OFT calculations, the most probable structure of the proven 1 center dot Sr2+ cationic complex was derived. In the resulting complex, the "central" cation Sr2+ is bound by five bonds to the corresponding five oxygen atoms of the parent cyclosporin A ligand. The interaction energy, E(int), of the investigated 1 center dot Sr2+ complex, involving the 7-point c

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CB - Analytická chemie, separace

OECD FORD obor

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Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Molecular Structure

ISSN

0022-2860

e-ISSN

—

Svazek periodika

1100

Číslo periodika v rámci svazku

neuvedeno

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

4

Strana od-do

184-187

Kód UT WoS článku

000365361600024

EID výsledku v databázi Scopus

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