Title: The Interaction of Titanocene Y with Double-Stranded DNA: A Computational Study
VOLUME: 5 ISSUE: 5
Author(s):Matthias Tacke
Affiliation:UCD School of Chemistry and Chemical Biology, Conway Institute of Biomolecular and Biomedical Research, Centre for Synthesis and Chemical Biology (CSCB), University College Dublin, Belfield, Dublin 4, Ireland.
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.
