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Issue 1, 2011
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Neutral and positively charged new purine tetramer structures: a computational study of xanthine and uric acid derivatives

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Abstract

New tetramer structures, based on 9-methylxanthine (Xa), 9-methylxanthine protonated at N7 (XaH+) and 9-methyluric acid (Ua), were investigated by high-level density functional calculations. We have found that homo- and heterotetrads (XaH+)4, (XaH+–Xa)2, (XaH+–Ua)2 carrying positive charges can be formed by low barrier hydrogen bonds. Systems with zero charge [(Xa)4, (Xa–Ua)2, (Ua)4] were also constructed, investigated and compared to the guanine tetrad [(G)4]. It was shown that the new tetramers can bind cations and anions without the necessity of stacking interactions. Application of the calculated systems in higher-ordered structures (e.g. quadruplexes) is promising with or without intercalating ions.

Graphical abstract: Neutral and positively charged new purine tetramer structures: a computational study of xanthine and uric acid derivatives

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Publication details

The article was received on 06 Aug 2010, accepted on 20 Sep 2010 and first published on 15 Oct 2010


Article type: Paper
DOI: 10.1039/C0NJ00613K
Citation: New J. Chem., 2011,35, 119-126
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    Neutral and positively charged new purine tetramer structures: a computational study of xanthine and uric acid derivatives

    G. Paragi, L. Kovács, Z. Kupihár, J. Szolomájer, B. Penke, C. Fonseca Guerra and F. M. Bickelhaupt, New J. Chem., 2011, 35, 119
    DOI: 10.1039/C0NJ00613K

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