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

Futera, Zdenek, Platts, James Alexis and Burda, Jaroslav V. 2012. Binding of piano-stool Ru(II) complexes to DNA; QM/MM study. Journal of Computational Chemistry 33 (26) , pp. 2092-2101. 10.1002/jcc.23045

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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 [(η6-benzene)Ru(II)(en)(H2O)]2+ (en = ethylenediamine) complex binding to DNA 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 between two 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, energies, and electronic properties analyzed by atoms in molecules and natural population analysis methods are discussed.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Advanced Research Computing @ Cardiff (ARCCA)
Subjects: Q Science > QD Chemistry
Uncontrolled Keywords: ruthenium(II) complexes; piano-stool structure; intrastrand cross-link; hybrid QM/MM computational method; ONIOM; DFT
ISSN: 0192-8651
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Last Modified: 04 Jun 2017 04:55

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