Nashrieh Shimi va Mohandesi Shimi Iran

Nashrieh Shimi va Mohandesi Shimi Iran

A Theoritical Mechanistic Investigation Into the Reduction of PtIV[Cl4(dach)] (dach = diaminocyclohexane) Complex with Ascorbate

Document Type : Research Article

Authors
Zeinab Ejehi
Ali Reza Arifard
Department of Chemistry, Central Tehran Branch, Islamic Azad University, Tehran, I.R. IRAN
Abstract
Although anticancer properties of platinum(II) complexes have been approved, due to the hydrolysis of these complexes before arriving at the target cell, platinum(IV) complexes are generally used as an anticancer prodrug. Density Functional Theory (DFT) was employed to investigate the reduction of anticancer prodrug PtIV[Cl4(dach)] (dach = diaminocyclohexane) by monoanionic ascorbate via an inner sphere mechanism as proposed by Elding. The results obtained from the reduction by different forms of ascorbate (monomeric, dimeric, and hydrated) showed the dimer to be much more reactive. This was attributed to the one ascorbate acting as a base through partial abstraction of the proton from the other. The results were validated by performing natural bond orbital (NBO) analysis on the theoretical transition structures related to the reduction process.
Keywords
DFT
Pt(IV) anticancer prodrug
Reduction reaction
Ascorbate

Subjects

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