A Theoretical Study of the Binding of [Re6Se8(OH)2(H2O)4] rhenium clusters to DNA purine base guanine

Leonor Alvarado-Soto; Rodrigo Ramirez-Tagle

doi:10.3390/ma8073938

A Theoretical Study of the Binding of [Re₆Se₈(OH)₂(H₂O)₄] rhenium clusters to DNA purine base guanine

Leonor Alvarado-Soto
, Rodrigo Ramirez-Tagle

Universidad Bernardo OHiggins

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

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.

Original language	English
Pages (from-to)	3938-3944
Number of pages	7
Journal	Materials
Volume	8
Issue number	7
DOIs	https://doi.org/10.3390/ma8073938
State	Published - 2015
Externally published	Yes

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 3 Good Health and Well-being

Keywords

Anticancer
Density functional theory
Guanine binding
Rhenium clusters

Access to Document

10.3390/ma8073938

Cite this

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title = "A Theoretical Study of the Binding of [Re6Se8(OH)2(H2O)4] rhenium clusters to DNA purine base guanine",

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.",

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AU - Ramirez-Tagle, Rodrigo

PY - 2015

Y1 - 2015

N2 - 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.

AB - 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.

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KW - Density functional theory

KW - Guanine binding

KW - Rhenium clusters

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