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Issue 5, 2002
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Interaction of adenine with synthetic receptors: a theoretical study

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Abstract

The interaction of adenine with synthetic macrocyclic receptors has been modelled using, as simplified molecular systems, the monoamide derivatives of pyridine and 1,8-naphthyridine. DFT methods (B3LYP/6-31+G**) have been used to characterise the complexes stabilised by multiple hydrogen bonds. The theoretical results indicate that while the synthetic receptors with pyridines can interact simultaneously forming pseudo-Watson–Crick and pseudo-Hoogsten complexes with adenine, in the case of the 1,8-naphthyridines only one of the complexes is possible. The energetic results that favour the pyridine receptors are in agreement with the experimental binding constants.

Graphical abstract: Interaction of adenine with synthetic receptors: a theoretical study

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Publication details

The article was received on 24 Jan 2002, accepted on 21 Mar 2002 and first published on 10 Apr 2002


Article type: Paper
DOI: 10.1039/B200915N
Citation: J. Chem. Soc., Perkin Trans. 2, 2002,0, 894-898
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    Interaction of adenine with synthetic receptors: a theoretical study

    I. Alkorta, J. Elguero, S. Goswami and R. Mukherjee, J. Chem. Soc., Perkin Trans. 2, 2002, 0, 894
    DOI: 10.1039/B200915N

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