The Interaction of Titanocene Y with Double-Stranded DNA: A Computational Study

Matthias      Tacke

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

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