Interaction of the divalent lead cation with cyclosporin A: an experimental and theoretical study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F17%3A43903869" target="_blank" >RIV/60461373:22340/17:43903869 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/60460709:41330/17:74571 RIV/60461373:22810/17:43903869

Výsledek na webu

<a href="http://link.springer.com/article/10.1007/s11224-015-0729-y?wt_mc=Internal.Event.1.SEM.ArticleAuthorAssignedToIssue" target="_blank" >http://link.springer.com/article/10.1007/s11224-015-0729-y?wt_mc=Internal.Event.1.SEM.ArticleAuthorAssignedToIssue</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s11224-015-0729-y" target="_blank" >10.1007/s11224-015-0729-y</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Interaction of the divalent lead cation with cyclosporin A: an experimental and theoretical study

Popis výsledku v původním jazyce

On the basis of extraction experiments and ?-activity measurements, the extraction constant corresponding to the equilibrium Pb2+(aq) + 1?Sr2+(nb) ? 1?Pb2+(nb) + Sr2+(aq) occurring in the two-phase water?nitrobenzene system (1 = cyclosporin A; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex (Pb2+, 1?Sr2+) = 0.1 ? 0.1. Further, the stability constant of the 1?Pb2+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 °C: log ?nb (1?Pb2+) = 9.2 ? 0.2. Finally, applying quantum chemical DFT calculations, the most probable structure of the proven 1?Pb2+ cationic complex species was derived. In the resulting complex, the ?central? cation Pb2+ is bound by four bonding interactions to the corresponding four oxygen atoms of the parent cyclosporin A ligand. The interaction energy, E(int), of the considered 1?Pb2+ complex was found to be ?1016.3 kJ/mol, confirming also the formation of this complex.

Název v anglickém jazyce

Interaction of the divalent lead cation with cyclosporin A: an experimental and theoretical study

Popis výsledku anglicky

On the basis of extraction experiments and ?-activity measurements, the extraction constant corresponding to the equilibrium Pb2+(aq) + 1?Sr2+(nb) ? 1?Pb2+(nb) + Sr2+(aq) occurring in the two-phase water?nitrobenzene system (1 = cyclosporin A; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex (Pb2+, 1?Sr2+) = 0.1 ? 0.1. Further, the stability constant of the 1?Pb2+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 °C: log ?nb (1?Pb2+) = 9.2 ? 0.2. Finally, applying quantum chemical DFT calculations, the most probable structure of the proven 1?Pb2+ cationic complex species was derived. In the resulting complex, the ?central? cation Pb2+ is bound by four bonding interactions to the corresponding four oxygen atoms of the parent cyclosporin A ligand. The interaction energy, E(int), of the considered 1?Pb2+ complex was found to be ?1016.3 kJ/mol, confirming also the formation of this complex.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10406 - Analytical chemistry

Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Structural Chemistry

ISSN

1040-0400

e-ISSN

—

Svazek periodika

28

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

867-871

Kód UT WoS článku

000400574100030

EID výsledku v databázi Scopus

2-s2.0-84954413937