Binding of piano-stool Ru(II) complexes to DNA; QM/MM study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F12%3A10128545" target="_blank" >RIV/00216208:11320/12:10128545 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1002/jcc.23045" target="_blank" >http://dx.doi.org/10.1002/jcc.23045</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/jcc.23045" target="_blank" >10.1002/jcc.23045</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Binding of piano-stool Ru(II) complexes to DNA; QM/MM study

Popis výsledku v původním jazyce

Ru(II) piano-stool complexes belong to group of biologically active metallocomplexes with promising anticancer activity. In this study, we investigate the reaction mechanism of [(eta 6-benzene)Ru(II)(en)(H2O)]2+ (en = ethylenediamine) complex binding toDNA by hybrid QM/MM computational techniques. The reaction when the Ru(II) complex is coordinated on N7-guanine from major groove is explored. Two reaction pathways, direct binding to N7 position and two-step mechanism passing through O6 position, are considered. It was found that the reaction is exothermic and the direct binding process is preferred kinetically. In analogy to cisplatin, we also explored the possibility of intrastrand cross-link formation where the Ru(II) complex makes a bridge betweentwo adjacent guanines. Two different pathways were found, leading to a final structure with released benzene ligand. This process is exothermic; however, one pathway is blocked by relatively high initial activation barrier. Geometries, en

Název v anglickém jazyce

Binding of piano-stool Ru(II) complexes to DNA; QM/MM study

Popis výsledku anglicky

Ru(II) piano-stool complexes belong to group of biologically active metallocomplexes with promising anticancer activity. In this study, we investigate the reaction mechanism of [(eta 6-benzene)Ru(II)(en)(H2O)]2+ (en = ethylenediamine) complex binding toDNA by hybrid QM/MM computational techniques. The reaction when the Ru(II) complex is coordinated on N7-guanine from major groove is explored. Two reaction pathways, direct binding to N7 position and two-step mechanism passing through O6 position, are considered. It was found that the reaction is exothermic and the direct binding process is preferred kinetically. In analogy to cisplatin, we also explored the possibility of intrastrand cross-link formation where the Ru(II) complex makes a bridge betweentwo adjacent guanines. Two different pathways were found, leading to a final structure with released benzene ligand. This process is exothermic; however, one pathway is blocked by relatively high initial activation barrier. Geometries, en

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

2012

Kód důvěrnosti údajů

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

Název periodika

Journal of Computational Chemistry

ISSN

0192-8651

e-ISSN

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Svazek periodika

33

Číslo periodika v rámci svazku

26

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

2092-2101

Kód UT WoS článku

000308588700006

EID výsledku v databázi Scopus

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