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

A Theoretical Study of the Binding of [Re6Se8(OH)2(H2O)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 [Re6Se8(OH)2(H2O)4] to the DNA purine base g...

Full description

Bibliographic Details
Main Authors: Leonor Alvarado-Soto, Rodrigo Ramirez-Tagle
Format: Article
Language:English
Published: MDPI AG 2015-06-01
Series:Materials
Subjects:
rhenium clusters
anticancer
density functional theory
guanine binding
Online Access:http://www.mdpi.com/1996-1944/8/7/3938
id doaj-24ab937a84db4c129f04a75ff597a7bc
record_format Article
spelling doaj-24ab937a84db4c129f04a75ff597a7bc2020-11-24T22:32:48ZengMDPI AGMaterials1996-19442015-06-01873938394410.3390/ma8073938ma8073938A Theoretical Study of the Binding of [Re6Se8(OH)2(H2O)4] Rhenium Clusters to DNA Purine Base GuanineLeonor Alvarado-Soto0Rodrigo Ramirez-Tagle1Laboratorio de Bionanotecnologia, Universidad Bernardo O'Higgins, General Gana 1780, ChileLaboratorio de Bionanotecnologia, Universidad Bernardo O'Higgins, General Gana 1780, ChileHexanuclear 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.http://www.mdpi.com/1996-1944/8/7/3938rhenium clustersanticancerdensity functional theoryguanine binding
collection DOAJ
language English
format Article
sources DOAJ
author Leonor Alvarado-Soto
Rodrigo Ramirez-Tagle
spellingShingle Leonor Alvarado-Soto
Rodrigo Ramirez-Tagle
A Theoretical Study of the Binding of [Re6Se8(OH)2(H2O)4] Rhenium Clusters to DNA Purine Base Guanine
Materials
rhenium clusters
anticancer
density functional theory
guanine binding
author_facet Leonor Alvarado-Soto
Rodrigo Ramirez-Tagle
author_sort Leonor Alvarado-Soto
title A Theoretical Study of the Binding of [Re6Se8(OH)2(H2O)4] Rhenium Clusters to DNA Purine Base Guanine
title_short A Theoretical Study of the Binding of [Re6Se8(OH)2(H2O)4] Rhenium Clusters to DNA Purine Base Guanine
title_full A Theoretical Study of the Binding of [Re6Se8(OH)2(H2O)4] Rhenium Clusters to DNA Purine Base Guanine
title_fullStr A Theoretical Study of the Binding of [Re6Se8(OH)2(H2O)4] Rhenium Clusters to DNA Purine Base Guanine
title_full_unstemmed A Theoretical Study of the Binding of [Re6Se8(OH)2(H2O)4] Rhenium Clusters to DNA Purine Base Guanine
title_sort theoretical study of the binding of [re6se8(oh)2(h2o)4] rhenium clusters to dna purine base guanine
publisher MDPI AG
series Materials
issn 1996-1944
publishDate 2015-06-01
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 [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.
topic rhenium clusters
anticancer
density functional theory
guanine binding
url http://www.mdpi.com/1996-1944/8/7/3938
work_keys_str_mv AT leonoralvaradosoto atheoreticalstudyofthebindingofre6se8oh2h2o4rheniumclusterstodnapurinebaseguanine
AT rodrigoramireztagle atheoreticalstudyofthebindingofre6se8oh2h2o4rheniumclusterstodnapurinebaseguanine
AT leonoralvaradosoto theoreticalstudyofthebindingofre6se8oh2h2o4rheniumclusterstodnapurinebaseguanine
AT rodrigoramireztagle theoreticalstudyofthebindingofre6se8oh2h2o4rheniumclusterstodnapurinebaseguanine
_version_ 1725732485746130944

Similar Items