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...

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Bibliographic Details
Published in:Materials 2015-06, Vol.8 (7), p.3938-3944
Main Authors: Alvarado-Soto, Leonor, Ramirez-Tagle, Rodrigo
Format: Article
Language:English
Subjects:
Approximation
Binding
Cell death
Clusters
Density functional theory
Deoxyribonucleic acid
Guanines
Physiology
Purines
Rhenium
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Summary: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 and forms of the cluster, and a possible manners of interaction between [Re₆Se₈(OH)₂(H₂O)₃] clusters and DNA was obtained and explained.
ISSN:1996-1944
1996-1944
DOI:10.3390/ma8073938