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Issue 2, 2011
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3-Substituted xanthines as promising candidates for quadruplex formation: computational, synthetic and analytical studies

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Abstract

Our computational studies suggest that 3-substituted xanthines are good candidates for tetrad and quadruplex structures. 3-Methylxanthine (3MX) has been synthesized from 7-benzylxanthine, and the existence of tetrameric and octameric aggregates of 3MX with NH4+, Na+ and K+ ions in the gas phase (MS) and in DMSO-d6 solution (NMR) has been observed. The “internal” H-bonds (N1H⋯O6) are stronger than the “external” ones (N7H⋯O2) in these clusters (NMR).

Graphical abstract: 3-Substituted xanthines as promising candidates for quadruplex formation: computational, synthetic and analytical studies

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Publication details

The article was received on 06 Aug 2010, accepted on 18 Nov 2010 and first published on 10 Dec 2010


Article type: Paper
DOI: 10.1039/C0NJ00612B
New J. Chem., 2011,35, 476-482

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    3-Substituted xanthines as promising candidates for quadruplex formation: computational, synthetic and analytical studies

    J. Szolomájer, G. Paragi, G. Batta, C. F. Guerra, F. M. Bickelhaupt, Z. Kele, P. Pádár, Z. Kupihár and L. Kovács, New J. Chem., 2011, 35, 476
    DOI: 10.1039/C0NJ00612B

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