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

Result code in 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>
Alternative codes found
RIV/61383082:_____/13:0011
Result on the web
<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>

Result language
angličtina
Original language name
Can Satraplatin be hydrated before the reduction process occurs? The DFT computational study
Original language description
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
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BJ - Thermodynamics
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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