Intriguing Intermolecular Interplay in Guanine Quartet Complexes with Alkali and Alkaline Earth Cations
- 16 April 2020
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry B
- Vol. 124 (15), 3002-3014
- https://doi.org/10.1021/acs.jpcb.0c01165
Abstract
The possibility to target noncanonical guanine structures with specific ligands for therapeutic purposes inspired numerous theoretical and experimental investigations of a guanine quartet and its stacked composites. In this work, we employed the interacting quantum atoms methodology to study interactions among different fragments in complexes composed of a guanine quartet and alkali (Li+, Na+, K+) or alkaline earth (Be2+, Mg2+, Ca2+) cations in vacuo: metal-quartet interaction, influence of the cation on guanine-guanine interaction, as well as hydrogen bond cooperativity in the guanine quartet and its complexes with metal ions. Interestingly, although the presence of a cation intensifies interaction among guanine molecules, it lowers their binding energy because of notable quartet's distortion which is responsible for guanines' substantial deformation energy. This phenomenon is particularly pronounced with Be2+ which, out of the six analyzed cations, enhances hydrogen bond cooperativity to the greatest extent.Funding Information
- H2020 Research Infrastructures (675121)
- Ministarstvo Prosvete, Nauke i Tehnolo?kog Razvoja
This publication has 106 references indexed in Scilit:
- Biocompatible Xanthine-Quadruplex Scaffold for Ion-Transporting DNA ChannelsThe Journal of Physical Chemistry Letters, 2012
- A Bond Path and an Attractive Ehrenfest Force Do Not Necessarily Indicate Bonding Interactions: Case Study on M2X2 (M=Li, Na, K; X=H, OH, F, Cl)Chemistry – A European Journal, 2012
- Free‐Energy Landscapes of Ion Movement through a G‐Quadruplex DNA ChannelAngewandte Chemie, 2012
- Molecular electrostatic potentials of DNA base–base pairing and mispairingJournal of Molecular Modeling, 2011
- Targeting G-quadruplexes in gene promoters: a novel anticancer strategy?Nature Reviews Drug Discovery, 2011
- Revealing Noncovalent InteractionsJournal of the American Chemical Society, 2010
- Chiral metallo-supramolecular complexes selectively recognize human telomeric G-quadruplex DNANucleic Acids Research, 2008
- Molecular dynamics simulations and their application to four-stranded DNAMethods, 2007
- Human telomere, oncogenic promoter and 5'-UTR G-quadruplexes: diverse higher order DNA and RNA targets for cancer therapeuticsNucleic Acids Research, 2007
- Cooperativity in Ordinary Ice and Breaking of Hydrogen BondsThe Journal of Physical Chemistry B, 2007