Artículo
Affinity of sulfamates and sulfamides to carbonic anhydrase II isoform: Experimental and molecular modeling approaches
Gavernet, Luciana
; Gonzales Funes, Jose Luis; Bruno Blanch, Luis Enrique; Estiu, Guillermina Lucia
; Maresca, Alfonso; Supuran, Claudiu
Fecha de publicación:
03/2010
Editorial:
American Chemical Society
Revista:
Journal of Chemical Information and Modeling
ISSN:
1549-960X
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
Sixteen aromatic and aliphatic sulfamides and sulfamates were synthesized and tested in their inhibition to carbonic anhydrase CAII activity. The weaker inhibition pattern shown by sulfamides as compared to sulfamates is interpreted in this research by means of molecular modeling techniques, including known inhibitors (topiramate and its sulfamide cognate) in the analysis. The results nicely explain the origin of the inhibitory activity, which is not only related to positive interactions of the ligand with the active site residues but also to the solvation pattern characteristic of each ligand.
Palabras clave:
CARBONIC ANHYDRASES
,
MOLECULAR MODELING
,
SULFAMATES AND SULFAMIDES
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(CCT - LA PLATA)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - LA PLATA
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - LA PLATA
Citación
Gavernet, Luciana; Gonzales Funes, Jose Luis; Bruno Blanch, Luis Enrique; Estiu, Guillermina Lucia; Maresca, Alfonso; et al.; Affinity of sulfamates and sulfamides to carbonic anhydrase II isoform: Experimental and molecular modeling approaches; American Chemical Society; Journal of Chemical Information and Modeling; 50; 6; 3-2010; 1113-1122
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