Study on electronic properties, thermodynamic and kinetic parameters of the selected platinum(II) derivatives interacting with guanine

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F17%3A10367399" target="_blank" >RIV/00216208:11320/17:10367399 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.jinorgbio.2017.04.006" target="_blank" >http://dx.doi.org/10.1016/j.jinorgbio.2017.04.006</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jinorgbio.2017.04.006" target="_blank" >10.1016/j.jinorgbio.2017.04.006</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Study on electronic properties, thermodynamic and kinetic parameters of the selected platinum(II) derivatives interacting with guanine

Popis výsledku v původním jazyce

Interaction of hydrated forms of several potential anticancer agents (PtCl2(diaminocyclohexane), trans-[PtCl2(NH3)(thiazole)], cis-[PtCl2(NH3)(piperidine)), and cis-PtCl2(NH3)(cyclohexylamine) complexes) with guanine are explored and compared with an analogous interaction of cisplatin. Basic electronic properties, binding and stabilization energies are determined and energy profiles for the aquation reaction are estimated at the B3LYP/6-311 + +G(2df,2pd) level of theory. It is found that the substitution reaction is art exothermic and exergonic process with Delta G slightly less negative than - 20 kcal/mol. The largest energy release occurs for PtCl(H2O)(diaminocyclohexane) complex. The rate constants for the Pt(II) complexes in the chloro- and hydroxoform are compared and an impact of the ligand in the trans position to water is discussed.

Název v anglickém jazyce

Study on electronic properties, thermodynamic and kinetic parameters of the selected platinum(II) derivatives interacting with guanine

Popis výsledku anglicky

Interaction of hydrated forms of several potential anticancer agents (PtCl2(diaminocyclohexane), trans-[PtCl2(NH3)(thiazole)], cis-[PtCl2(NH3)(piperidine)), and cis-PtCl2(NH3)(cyclohexylamine) complexes) with guanine are explored and compared with an analogous interaction of cisplatin. Basic electronic properties, binding and stabilization energies are determined and energy profiles for the aquation reaction are estimated at the B3LYP/6-311 + +G(2df,2pd) level of theory. It is found that the substitution reaction is art exothermic and exergonic process with Delta G slightly less negative than - 20 kcal/mol. The largest energy release occurs for PtCl(H2O)(diaminocyclohexane) complex. The rate constants for the Pt(II) complexes in the chloro- and hydroxoform are compared and an impact of the ligand in the trans position to water is discussed.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

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OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

<a href="/cs/project/GA16-06240S" target="_blank" >GA16-06240S: Struktura a dynamika organokovových komplexů v biologickém prostředí.</a><br>

Návaznosti

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

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Journal of Inorganic Biochemistry

ISSN

0162-0134

e-ISSN

—

Svazek periodika

172

Číslo periodika v rámci svazku

12 April 2017

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

100-109

Kód UT WoS článku

000404000300012

EID výsledku v databázi Scopus

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