Abstract
The Cu-binding site in the [Cu·dCMP·dCMP-H]1− complex was investigated. The tandem mass (MS/MS) spectra ofthe [Cu·dCMP·dCMP-H]1− parent ion showed [dCMP·Cu·H2PO4 + CONH]1− fragment ions. Therefore, we propose that the Cucation is simultaneously coordinated to the phosphate site and cytosine moiety in the stable geometry of the [Cu·dCMP·dCMPH]1− complex. Three geometries for the complex were considered in an attempt to optimize the structure of the[Cu·dCMP·dCMP-H]1− complex. The ab initio calculations were performed at the B3LYP/6-311G** level.
Highlights
The interactions of metal cations with DNA, as a part of a [M·DNA] complex, have been studied extensively using IR,[1] X-ray,[2] and other techniques.[3]
We have focused our attention on the formation and fragmentation pattern of gas-phase [dCMP]1− and [M·dCMP·dCMP-H]1− (M = Mg2+, Cu2+) complexes using ESI-Mass spectrometry (MS) and tandem mass spectrometry (MS/MS) methods
Complexes 1 and 2 show a square planar geometry, where the Cu cation is tetracoordinated to the four O atoms in Complex 1, or two O and two N atoms in Complex 2
Summary
The interactions of metal cations with DNA, as a part of a [M·DNA] complex, have been studied extensively using IR,[1] X-ray,[2] and other techniques.[3]. In contrast to Cu cations, Mg cations increase the Tm of DNA and stabilize DNA
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