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

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://link.springer.com/article/10.1007/s00894-012-1442-z#
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. 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. (en)
Title	Can Satraplatin be hydrated before the reduction process occurs? The DFT computational study Can Satraplatin be hydrated before the reduction process occurs? The DFT computational study (en)
skos:prefLabel	Can Satraplatin be hydrated before the reduction process occurs? The DFT computational study Can Satraplatin be hydrated before the reduction process occurs? The DFT computational study (en)
skos:notation	RIV/61383082:_____/13:0011!RIV14-MO0-61383082
http://linked.open...avai/predkladatel	Ústřední vojenská nemocnice Praha
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GAP208/12/0622), P(ME10149)
http://linked.open...iv/cisloPeriodika	11
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Bradáč, Ondřej
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	ÚVN - VFN Praha
http://linked.open...dnocenehoVysledku	64184
http://linked.open...ai/riv/idVysledku	RIV/61383082:_____/13:0011
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Platinum metallodrugs; Computational study; DFT; Thermodynamics; Rate constants (en)
http://linked.open.../riv/klicoveSlovo	Computational study Thermodynamics Platinum metallodrugs Rate constants DFT
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[C17BE44269B5]
http://linked.open...i/riv/nazevZdroje	Journal of Molecular Modeling
http://linked.open...in/vavai/riv/obor	FH
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Theoretical calculations of the interaction and properties of the transition metal complexes with biomolecules. Interactions of organometallic antitumor compounds with nucleic acids and proteins: study of sequence and substrate selectivity
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	19
http://linked.open...iv/tvurceVysledku	Bradáč, Ondřej Burda, J. V. Zimmermann, T.
issn	1610-2940
number of pages	13 (xsd:int)
http://bibframe.org/vocab/doi	10.1007/s00894-012-1442-z

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