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Closed Access item Synthetic hosts for molecular recognition of ureas

Authors:Santa María, Dolores
Farrán, M. Ángeles
García, M. Ángeles
Pinilla, Elena
Torres, M. Rosario
Elguero, José
Claramunt, Rosa M.
Issue Date:2011
Publisher:American Chemical Society
Citation:Journal of Organic Chemistry 76 : 6780- 6788 (2011)
Abstract:Four 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.
Identifiers:doi: 10.1021/jo201191x
issn: 0022-3263
Appears in Collections:(CENQUIOR) Artículos

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