A Theoretical Study of the Binding of [Re(6)Se(8)(OH)(2)(H(2)O)(4)] Rhenium Clusters to DNA Purine Base Guanine

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 [Re(6)Se(8)(OH)(2)(H(2)O)(4)] to the DNA pur...

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Detalles Bibliográficos
Autores principales: Alvarado-Soto, Leonor, Ramirez-Tagle, Rodrigo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2015
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5455628/
https://www.ncbi.nlm.nih.gov/pubmed/28793416
http://dx.doi.org/10.3390/ma8073938
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author Alvarado-Soto, Leonor
Ramirez-Tagle, Rodrigo
author_facet Alvarado-Soto, Leonor
Ramirez-Tagle, Rodrigo
author_sort Alvarado-Soto, Leonor
collection PubMed
description 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 [Re(6)Se(8)(OH)(2)(H(2)O)(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 [Re(6)Se(8)(OH)(2)(H(2)O)(3)] clusters and DNA was obtained and explained.
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spelling pubmed-54556282017-07-28 A Theoretical Study of the Binding of [Re(6)Se(8)(OH)(2)(H(2)O)(4)] Rhenium Clusters to DNA Purine Base Guanine Alvarado-Soto, Leonor Ramirez-Tagle, Rodrigo Materials (Basel) Article 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 [Re(6)Se(8)(OH)(2)(H(2)O)(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 [Re(6)Se(8)(OH)(2)(H(2)O)(3)] clusters and DNA was obtained and explained. MDPI 2015-06-29 /pmc/articles/PMC5455628/ /pubmed/28793416 http://dx.doi.org/10.3390/ma8073938 Text en © 2015 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Alvarado-Soto, Leonor
Ramirez-Tagle, Rodrigo
A Theoretical Study of the Binding of [Re(6)Se(8)(OH)(2)(H(2)O)(4)] Rhenium Clusters to DNA Purine Base Guanine
title A Theoretical Study of the Binding of [Re(6)Se(8)(OH)(2)(H(2)O)(4)] Rhenium Clusters to DNA Purine Base Guanine
title_full A Theoretical Study of the Binding of [Re(6)Se(8)(OH)(2)(H(2)O)(4)] Rhenium Clusters to DNA Purine Base Guanine
title_fullStr A Theoretical Study of the Binding of [Re(6)Se(8)(OH)(2)(H(2)O)(4)] Rhenium Clusters to DNA Purine Base Guanine
title_full_unstemmed A Theoretical Study of the Binding of [Re(6)Se(8)(OH)(2)(H(2)O)(4)] Rhenium Clusters to DNA Purine Base Guanine
title_short A Theoretical Study of the Binding of [Re(6)Se(8)(OH)(2)(H(2)O)(4)] Rhenium Clusters to DNA Purine Base Guanine
title_sort theoretical study of the binding of [re(6)se(8)(oh)(2)(h(2)o)(4)] rhenium clusters to dna purine base guanine
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5455628/
https://www.ncbi.nlm.nih.gov/pubmed/28793416
http://dx.doi.org/10.3390/ma8073938
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