Hydrogen bonding and aromaticity in the guanine-cytosine base pair interacting with metal cations (M = Cu+, Ca2+ and Cu 2+)

Jordi Poater, Mariona Sodupe, Joan Bertran, Miquel Solà

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22 Citations (Scopus)

Abstract

The influence of metal cations (M = Cu+, Ca2+ and Cu2+) coordinated to the N7 of guanine on hydrogen bonding and aromaticity of the guanine-cytosine base pair has been analysed with the help of delocalization indices using the B3LYP functional. Our analysis shows that the strengthening of the N1⋯N3 and N 2⋯O2 hydrogen bonds and the weakening of the O 6⋯N4 hydrogen bond is mainly caused by the modification of donor-acceptor (covalent) interactions rather than to a significant change of electrostatic interactions. On the other hand, the increase of the aromaticity of the guanine and cytosine six-membered rings because of the interaction with Cu+ and Ca2+ is attributed to the strengthening of hydrogen bonding in the guanine-cytosine pair. The observed reduction of aromaticity in the five- and six-membered rings of guanine due to ionization or interaction with Cu2+ is caused by the oxidation process that removes a π electron disrupting the π electron distribution. © 2005 Taylor & Francis Group Ltd.
Original languageEnglish
Pages (from-to)163-173
JournalMolecular Physics
Volume103
Issue number2-3
DOIs
Publication statusPublished - 20 Jan 2005

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