Interactions of hydrated Mg2+ cation with bases, base pairs, and nucleotides. Electron topology, natural bond orbital, electrostatic, and vibrationalstudy

Citation
J. Munoz et al., Interactions of hydrated Mg2+ cation with bases, base pairs, and nucleotides. Electron topology, natural bond orbital, electrostatic, and vibrationalstudy, J PHYS CH B, 105(25), 2001, pp. 6051-6060
Citations number
72
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY B
ISSN journal
15206106 → ACNP
Volume
105
Issue
25
Year of publication
2001
Pages
6051 - 6060
Database
ISI
SICI code
1520-6106(20010628)105:25<6051:IOHMCW>2.0.ZU;2-N
Abstract
A theoretical investigation of the influence of divalent metal cation bindi ng on the nucleic base pairing is presented. The investigation includes a v ariety of theoretical analyses, which include electron topology properties, electrostatic properties, natural bond orbital analysis, and harmonic vibr ational analysis. All calculations reported here involve pentahydrated Mg2 cation interacting with the base pairs GC, GG, and AU and their complexes formed by the corresponding purine nucleotide. The present calculations pro vide an important physicochemical insight into metal cation-base interactio ns. Particularly, they allow us to explain the striking difference in the c ation-induced enhancement of base pairing observed in G-containing base pai rs compared to A-containing base pairs. Indeed, the results also reveal the active role of hydrating water molecules in modulating the binding of the cation through a specific network of hydrogen bonds with both the purine an d the phosphate group. The results can be valuable for gaining further insi ght into the effect of metal cation binding to the N7 site of guanine and a denine in physiological DNA.