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On the binding of Mg 2+, Ca 2+, Zn 2+ and Cu + metal cations to 2 ′ -deoxyguanosine: Changes on sugar puckering and strength of the N-glycosidic bond

Ahmadi, M. S ; Sharif University of Technology | 2011

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  1. Type of Document: Article
  2. DOI: 10.1016/j.scient.2011.09.015
  3. Publisher: 2011
  4. Abstract:
  5. The binding of Mg 2+, Ca 2+, Zn 2+ and Cu + metal cations to 2′-deoxyguanosine has been analyzed, using the hybrid B3LYP, Density Functional Theory (DFT) method and 6311++G(d,p) orbital basis sets. Coordination geometries, absolute metal ion affinities, and free energies for the most stable complexes formed by Mg 2+, Ca 2+, Zn 2+ and Cu + with the nucleoside, 2′-deoxyguanosine, have been determined. Furthermore, the influences of metal cationization on the strength of the N-glycosidic bond, torsion angles and angle of Pseudorotation (P) have been studied. With respect to the results, it has been found that metal binding significantly changes the values of the phase angle of Pseudorotation (P) in the sugar unit of these nucleosides. In all modified forms, the length of the C1 ′N9 bond increases. The Mulliken population analysis on atomic charges has been carried out on the optimized geometries. Natural Bond Orbital (NBO) analysis was also performed to calculate the charge transfer and natural population analysis of the complexes. Quantum Theory of Atoms In Molecules (QTAIM) was also applied to determine the nature of interactions
  6. Keywords:
  7. 2′-deoxynucleosides ; DFT ; (NBO) analysis ; Deoxynucleosides ; Metal complexation ; N-glycosidic bond ; Quantum Theory of Atoms In Molecules (QTAIM) ; Atoms ; Binding energy ; Biomolecules ; Calcium ; Charge transfer ; Coordination reactions ; Density functional theory ; Hydrogen bonds ; Metal ions ; Metals ; Positive ions ; Quantum theory ; Zinc ; Metal analysis ; Cation ; Chemical binding ; Complexation ; Coordinate ; Quantum mechanics ; Sugar
  8. Source: Scientia Iranica ; Volume 18, Issue 6 , December , 2011 , Pages 1343-1352 ; 10263098 (ISSN)
  9. URL: http://www.sciencedirect.com/science/article/pii/S1026309811001957