Computational evidence for structural consequences of kiteplatin damage on DNA
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| 024 | 7 | 0 | |a 10.1007/s00775-014-1207-5 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00775-014-1207-5 | ||
| 245 | 0 | 0 | |a Computational evidence for structural consequences of kiteplatin damage on DNA |h [Elektronische Daten] |c [Shaun Mutter, Nicola Margiotta, Paride Papadia, James Platts] |
| 520 | 3 | |a The reaction of the potential anticancer drug kiteplatin, cis-[PtCl2(cis-1,4-DACH)], with oligomers of single- and double-stranded DNA ranging from 2 to 12 base pairs in length was performed as a model for DNA interaction. The potential for conformational flexibility of single-stranded adducts was examined with density functional theory (DFT) and compared with data from 1H-NMR 1D and 2D spectroscopy. This indicates the presence of multiple conformations of an adduct with d(GpG), but only one form of the adduct with d(TGGT). The importance of a suitable theoretical model, and in particular basis set, in reproducing experimental data is demonstrated. The DFT theoretical model was extended to platinated base pair step (GG/CC), allowing a comparison to the related compounds cisplatin and oxaliplatin. Adducts of kiteplatin with larger fragments of double-stranded DNA, including tetramer, octamer, and dodecamer, were studied theoretically using hybrid quantum mechanics/molecular mechanics methods. Structural parameters of all the base-paired models were evaluated and binding energies calculated in gas phase and in solution; these are compared across the series and also with the related complexes cisplatin and oxaliplatin, thus revealing insights into how kiteplatin binds to DNA and similarities and differences between this and related compounds. Graphical Abstract: | |
| 540 | |a SBIC, 2014 | ||
| 690 | 7 | |a Cisplatin |2 nationallicence | |
| 690 | 7 | |a Kiteplatin |2 nationallicence | |
| 690 | 7 | |a Oxaliplatin |2 nationallicence | |
| 690 | 7 | |a DNA structure |2 nationallicence | |
| 690 | 7 | |a DFT |2 nationallicence | |
| 690 | 7 | |a QM/MM |2 nationallicence | |
| 700 | 1 | |a Mutter |D Shaun |u School of Chemistry, Cardiff University, Park Place, CF10 3AT, Cardiff, UK |4 aut | |
| 700 | 1 | |a Margiotta |D Nicola |u Department of Chemistry, University of Bari Aldo Moro, Via E. Orabona 4, 70125, Bari, Italy |4 aut | |
| 700 | 1 | |a Papadia |D Paride |u Department of Biotechnology and Environmental Sciences, University of Salento, via Monteroni, 73100, Lecce, Italy |4 aut | |
| 700 | 1 | |a Platts |D James |u School of Chemistry, Cardiff University, Park Place, CF10 3AT, Cardiff, UK |4 aut | |
| 773 | 0 | |t JBIC Journal of Biological Inorganic Chemistry |d Springer Berlin Heidelberg |g 20/1(2015-01-01), 35-48 |x 0949-8257 |q 20:1<35 |1 2015 |2 20 |o 775 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00775-014-1207-5 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00775-014-1207-5 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Mutter |D Shaun |u School of Chemistry, Cardiff University, Park Place, CF10 3AT, Cardiff, UK |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Margiotta |D Nicola |u Department of Chemistry, University of Bari Aldo Moro, Via E. Orabona 4, 70125, Bari, Italy |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Papadia |D Paride |u Department of Biotechnology and Environmental Sciences, University of Salento, via Monteroni, 73100, Lecce, Italy |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Platts |D James |u School of Chemistry, Cardiff University, Park Place, CF10 3AT, Cardiff, UK |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t JBIC Journal of Biological Inorganic Chemistry |d Springer Berlin Heidelberg |g 20/1(2015-01-01), 35-48 |x 0949-8257 |q 20:1<35 |1 2015 |2 20 |o 775 | ||