ArticleJournal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry2009
QM/MM investigation into binding of square-planar platinum complexes to DNA fragments.
Article in Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry, 2009. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Molecule-Environment Embedding with Quantum Monte Carlo: Electrons Interacting with Drude Oscillators.Journal of chemical theory and computation · 2025Article
- Effect of mutation on the stabilization energy of HIV-1 zinc fingers: a hybrid local self-consistent field/molecular mechanics investigation.Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry · 2017Article
- B-DNA Structure and Stability as Function of Nucleic Acid Composition: Dispersion-Corrected DFT Study of Dinucleoside Monophosphate Single and Double Strands.ChemistryOpen · 2013Article
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A series of calculations employing hybrid quantum mechanics/molecular mechanics methods to explore the binding of square-planar complexes to fragments of DNA are reported. Methylated analogues of the parent compound cis-[Pt(en)Cl(2)], where en is ethylenediamine, show considerable variation in in vitro cytotoxicity depending on the number and position of methyl groups. Calculations reveal variations in the structure and the binding energy of adducts to single- and double-stranded fragments of DNA. Most such variations are relatively small, but the introduction of three or four methyls on nitrogen of ethylenediamine significantly changes the structure and reduces the binding energy, owing to replacement of strong N-H...O interactions by much weaker C-H...O contacts. Close correlation between measured activity and binding energy is observed, whereas little or no correlation is found with structural parameters or with estimates of the octanol/water partition coefficient, either alone or in combination via multiple linear regression.
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Registered trials
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