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Synthetic hosts for molecular recognition of ureas

AuthorsSanta María, Dolores; Farrán, M. Ángeles; García, M. Ángeles; Pinilla, Elena; Torres, M. Rosario; Elguero, José ; Claramunt, Rosa M.
Issue Date2011
PublisherAmerican Chemical Society
CitationJournal of Organic Chemistry 76 : 6780- 6788 (2011)
AbstractFour hosts (7-10) containing 2,6-bisamidopyridine- and 2,5-bisamidopyrrole- bearing pyridyl or 1,8-naphthyridyl groups have been prepared and their structures studied by a combination of multinuclear NMR spectroscopy and X-ray crystallography. Their behavior in molecular recognition of urea derivatives, including (+)-biotin methyl ester, has been approached by molecular modeling (Monte Carlo conformational search, AMBER force field). The minimum energy values for the complexes are correlated with the experimental binding energies determined by means of 1H NMR titrations. © 2011 American Chemical Society.
Identifiersdoi: 10.1021/jo201191x
issn: 0022-3263
Appears in Collections:(CENQUIOR) Artículos
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