Dual binding modes: Combined empirical and computational studies of a series of compounds showed adenine and 1-benzyl-4-(dimethylamino)pyridinium fragments to function most efficiently in binding CHOKα1, and also determined how the latter fragment interacts with the choline binding site through two different binding modes. These data provide a basis for the future design of better and more selective inhibitors.

Determination of potential scaffolds for human choline kinase α1 by chemical deconvolution studies / SAHUN RONCERO, Maria; Rubio Ruíz, Belén; Conejo García, Ana; Velázquez Campoy, Adrián; Entrena, Antonio; Hurtado Guerrero, Ramon. - In: CHEMBIOCHEM. - ISSN 1439-4227. - ELETTRONICO. - 14:11(2013), pp. 1291-1295. [10.1002/cbic.201300195]

Determination of potential scaffolds for human choline kinase α1 by chemical deconvolution studies

SAHUN RONCERO, MARIA;
2013

Abstract

Dual binding modes: Combined empirical and computational studies of a series of compounds showed adenine and 1-benzyl-4-(dimethylamino)pyridinium fragments to function most efficiently in binding CHOKα1, and also determined how the latter fragment interacts with the choline binding site through two different binding modes. These data provide a basis for the future design of better and more selective inhibitors.
2013
Cancer; Chemical deconvolution; CHOKalpha1 and CHOKbeta; Ligand design; Protein structures; X-ray crystallography; Adenine; Binding Sites; Catalytic Domain; Choline Kinase; Humans; Molecular Docking Simulation; Protein Binding; Spectrometry, Fluorescence; Biochemistry; Organic Chemistry; Molecular Medicine; Molecular Biology
01 Pubblicazione su rivista::01a Articolo in rivista
Determination of potential scaffolds for human choline kinase α1 by chemical deconvolution studies / SAHUN RONCERO, Maria; Rubio Ruíz, Belén; Conejo García, Ana; Velázquez Campoy, Adrián; Entrena, Antonio; Hurtado Guerrero, Ramon. - In: CHEMBIOCHEM. - ISSN 1439-4227. - ELETTRONICO. - 14:11(2013), pp. 1291-1295. [10.1002/cbic.201300195]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/871680
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