On the interaction of rubidium and cesium mono‐, strontium and barium bi‐cations with DNA and RNA bases. A theoretical study

Abstract

ABSTRACT:We performed a density functional investigation of the interactions of the two alkaline metal ions Rb(I) and Cs(I) and two alkaline earth metal ions Ba(II) and Sr(II), with DNA and RNA nucleobases. All the possible molecular complexes, originated from the attack of these cations to the different binding sites present on some selected low-lying nucleobase tautomers, were considered to determine their relative stabilities and the preferred metal coordination geometries and sites. Absolute metal ions affinities were computed taking into account the most stable metal complex of each base with the aim to rationalize the trend of the obtained values within of and between the first and second periodic table main groups.

Unimolecular reactivity upon collision of uracil–Ca2+ complexes in the gas phase: Comparison with uracil–M+ (M=H, alkali metals) and uracil–M2+ (M=Cu, Pb) systems

“…Most of these studies were focused on the interactions with singly-charged metal ions, both alkali metal ions and transition metal ions [1][2][3][4][5][6][7][8][9][10][11][12][13][14]. More recently, many publications reported studies in which the metal ion interacting with the base is a doubly-charged species, in particular alkaline-earth metal dications [6,7,[15][16][17][18][19][20][21], but also transition metal dications such as Cu 2+ , Ni 2+ or Zn 2+ [7,11,22,23]. As a consequence, a lot of information has been gathered mainly on the structure of the corresponding complexes and on the effects of the metal ion on the geometry of the base or in its capacity to form pairs with other bases [7,15,22].…”

A review of heavy metal cation binding to deoxyribonucleic acids for the creation of chemical sensors

“…7). Both Sr(II) and Ba(II) cations complex with the O 2 sites of both U and T (Marino et al 2010). This same study found C1-Sr(II) and C1-Ba(II) complexes are the most stable and therefore most likely to bind these complexes to C mono-coordinated ions with O-M(II)-bond lengths of 2.302 and 2.442 A.…”

“…Overall, Rb(I) and Cs(I) display the highest affinity for G, with BP affinities in the order of G > C > T > U > A (Marino et al 2010). This trend is typical amongst alkaline earth metals, along with a general decrease in BP affinity with increasing atomic number (Zhu et al 2004).…”

“…Rb(I) and Cs(I) interact with T-O 4 and T-O 2 groups with a slight preference for the T-O 4 group due to the close proximity of the sugar moiety to the T-O 2 binding site (Marino et al 2010). These two ions also display nucleobases-specific behaviours.…”

“…These two ions also display nucleobases-specific behaviours. For example, Rb(I)-C and Cs(I)-C binding results in four stable complexes, with the most stable complex being a mono-coordinated C-O 2 complex (Marino et al 2010). In addition, six stable Rb(I)-G and Cs(I)-G complexes have been found, with Rb(I)-G 12 and Cs(I)-G 12 being the most stable.…”