Abstract
In a computational study using the force field method MM+, the known anticancer drug Titanocene Y was reacted with its biological target, which is believed to be double-stranded DNA. It was found that after the loss of two chloride ligands, the substituted titanocene dication conveniently coordinates strongly to a phosphate group by replacing a counter ion. In addition, the two p-methoxybenzyl groups have exactly the right length and flexibility to coordinate to two sodium counter ions bonded to two neighbouring phosphate groups, which allows Titanocene Y to become a chelating ligand strongly bonded to the surface of double-stranded DNA.
Keywords: Anticancer drug, Titanocene, DNA, Phosphate backbone, Chelating ligand
Letters in Drug Design & Discovery
Title: The Interaction of Titanocene Y with Double-Stranded DNA: A Computational Study
Volume: 5 Issue: 5
Author(s): Matthias Tacke
Affiliation:
Keywords: Anticancer drug, Titanocene, DNA, Phosphate backbone, Chelating ligand
Abstract: In a computational study using the force field method MM+, the known anticancer drug Titanocene Y was reacted with its biological target, which is believed to be double-stranded DNA. It was found that after the loss of two chloride ligands, the substituted titanocene dication conveniently coordinates strongly to a phosphate group by replacing a counter ion. In addition, the two p-methoxybenzyl groups have exactly the right length and flexibility to coordinate to two sodium counter ions bonded to two neighbouring phosphate groups, which allows Titanocene Y to become a chelating ligand strongly bonded to the surface of double-stranded DNA.
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Cite this article as:
Tacke Matthias, The Interaction of Titanocene Y with Double-Stranded DNA: A Computational Study, Letters in Drug Design & Discovery 2008; 5 (5) . https://dx.doi.org/10.2174/157018008784912036
DOI https://dx.doi.org/10.2174/157018008784912036 |
Print ISSN 1570-1808 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-628X |
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