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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2015-06-01
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| Series: | Materials |
| Subjects: | |
| Online Access: | http://www.mdpi.com/1996-1944/8/7/3938 |
| 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 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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| ISSN: | 1996-1944 |