Effect of Alkali Metal Cations on Length and Strength of Hydrogen Bonds in DNA Base Pairs

Olga Stasyuk , Miquel Sola , Marcel Swart , Célia Fonseca Guerra , Tadeusz Marek Krygowski , Halina Szatyłowicz


For many years, non-covalently bonded complexes of nucleobases have attracted considerable interest. However, there is a lack of information about the nature of hydrogen bonding between nucleobases when the bonding is affected by metal coordination to one of the nucleobases, and how the individual hydrogen bonds and aromaticity of nucleobases respond to the presence of the metal cation. Here we report a DFT computational study of nucleobase pairs interacting with alkali metal cations. The metal cations contribute to the stabilization of the base pairs to varying degrees depending on their position. The energy decomposition analysis revealed that the nature of bonding between nucleobases does not change much upon metal coordination. The effect of the cations on individual hydrogen bonds were described by changes in VDD charges on frontier atoms, H-bond length, bond energy from NBO analysis, and the delocalization index from QTAIM calculations. The aromaticity changes were determined by a HOMA index.
Author Olga Stasyuk (FC / DPC)
Olga Stasyuk,,
- Department Of Physical Chemistry
, Miquel Sola
Miquel Sola,,
, Marcel Swart - [University de Girona (UGD)]
Marcel Swart,,
- Universitad de Girona
, Célia Fonseca Guerra - [Vrije University of Amsterdam]
Célia Fonseca Guerra,,
- Vrije Universiteit Amsterdam
, Tadeusz Marek Krygowski
Tadeusz Marek Krygowski,,
, Halina Szatyłowicz (FC / DPC)
Halina Szatyłowicz,,
- Department Of Physical Chemistry
Journal seriesChemPhysChem, ISSN 1439-4235, e-ISSN 1439-7641
Issue year2020
Publication size in sheets0.75
ASJC Classification1606 Physical and Theoretical Chemistry; 3107 Atomic and Molecular Physics, and Optics
URL https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/cphc.202000434
Languageen angielski
Score (nominal)100
Score sourcejournalList
ScoreMinisterial score = 100.0, 25-08-2020, ArticleFromJournal
Publication indicators Scopus Citations = 0; Scopus SNIP (Source Normalised Impact per Paper): 2018 = 0.726; WoS Impact Factor: 2018 = 3.077 (2) - 2018=2.924 (5)
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