Can Satraplatin be hydrated before the reduction process occurs? The DFT computational study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F13%3A10173458" target="_blank" >RIV/00216208:11320/13:10173458 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61383082:_____/13:0011

Výsledek na webu

<a href="http://dx.doi.org/10.1007/s00894-012-1442-z" target="_blank" >http://dx.doi.org/10.1007/s00894-012-1442-z</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s00894-012-1442-z" target="_blank" >10.1007/s00894-012-1442-z</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Can Satraplatin be hydrated before the reduction process occurs? The DFT computational study

Popis výsledku v původním jazyce

Hydration reactions of two anticancer Pt(IV) complexes JM149 and JM216 (Satraplatin) were studied computationally together with the hydration of the Pt(II) complex JM118, which is a product of the Satraplatin reduction. Thermodynamic and kinetic parameters of the reactions were determined at the B3LYP/6-311++G(2df.2pd)//B3LYP/6-31 + G(d)) level of theory. The water solution was modeled using the COSMO implicit solvation model, with cavities constructed using Klamt's atomic radii. It was found that hydration of the Pt(IV) complexes is an endergonic/endothermic reaction. It follows the (pseudo)associative mechanism is substantially slower (k a parts per thousand aEuro parts per thousand 10(-11) s(-1)) than the corresponding reaction of Pt(II) analogues ((k a parts per thousand aEuro parts per thousand 10(-5) s(-1)). Such a low value of the reaction constant signifies that the hydration of JM149 and Satraplatin is with high probability a kinetically forbidden reaction. Similarly to JM149

Název v anglickém jazyce

Can Satraplatin be hydrated before the reduction process occurs? The DFT computational study

Popis výsledku anglicky

Hydration reactions of two anticancer Pt(IV) complexes JM149 and JM216 (Satraplatin) were studied computationally together with the hydration of the Pt(II) complex JM118, which is a product of the Satraplatin reduction. Thermodynamic and kinetic parameters of the reactions were determined at the B3LYP/6-311++G(2df.2pd)//B3LYP/6-31 + G(d)) level of theory. The water solution was modeled using the COSMO implicit solvation model, with cavities constructed using Klamt's atomic radii. It was found that hydration of the Pt(IV) complexes is an endergonic/endothermic reaction. It follows the (pseudo)associative mechanism is substantially slower (k a parts per thousand aEuro parts per thousand 10(-11) s(-1)) than the corresponding reaction of Pt(II) analogues ((k a parts per thousand aEuro parts per thousand 10(-5) s(-1)). Such a low value of the reaction constant signifies that the hydration of JM149 and Satraplatin is with high probability a kinetically forbidden reaction. Similarly to JM149

Druh

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

CEP obor

BJ - Termodynamika

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2013

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Modeling

ISSN

1610-2940

e-ISSN

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Svazek periodika

19

Číslo periodika v rámci svazku

11

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

12

Strana od-do

4669-4680

Kód UT WoS článku

000326193200007

EID výsledku v databázi Scopus

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