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Materials 2015, 8(7), 3938-3944; doi:10.3390/ma8073938

A Theoretical Study of the Binding of [Re6Se8(OH)2(H2O)4] Rhenium Clusters to DNA Purine Base Guanine

Laboratorio de Bionanotecnologia, Universidad Bernardo O'Higgins, General Gana 1780, Chile
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Academic Editor: Jun-ichi Anzai
Received: 26 May 2015 / Revised: 20 June 2015 / Accepted: 23 June 2015 / Published: 29 June 2015
(This article belongs to the Section Structure Analysis and Characterization)
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Abstract

Hexanuclear rhenium complexes are promising candidates for use as antitumor drugs. However, to date, there has been no investigation into the nature of their binding to DNA. In this study, density functional theory (DFT) was used to examine the binding of [Re6Se8(OH)2(H2O)4] to the DNA purine base guanine. The geometrical structures of cluster-guanine adducts in water were modeled at the zero order regular approximation (ZORA)-PW91 level. Calculating the bond energies allowed us to compare the cis and trans forms of the cluster, and a possible manners of interaction between [Re6Se8(OH)2(H2O)3] clusters and DNA was obtained and explained. View Full-Text
Keywords: rhenium clusters; anticancer; density functional theory; guanine binding rhenium clusters; anticancer; density functional theory; guanine binding
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Alvarado-Soto, L.; Ramirez-Tagle, R. A Theoretical Study of the Binding of [Re6Se8(OH)2(H2O)4] Rhenium Clusters to DNA Purine Base Guanine. Materials 2015, 8, 3938-3944.

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