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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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

Czech name

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Czech description

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Type

J_x - 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

2012

Confidentiality

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

Name of the periodical

Journal of Computational Chemistry

ISSN

0192-8651

e-ISSN

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Volume of the periodical

33

Issue of the periodical within the volume

26

Country of publishing house

US - UNITED STATES

Number of pages

10

Pages from-to

2092-2101

UT code for WoS article

000308588700006

EID of the result in the Scopus database

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