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Carborane-based carbonic anhydrase inhibitors: insight into CAII/CAIX specificity from a high-resolution crystal structure, modeling, and quantum chemical calculations.
Mader, Pavel; Pecina, Adam; Cígler, Petr; Lepsík, Martin; Sícha, Václav; Hobza, Pavel; Grüner, Bohumír; Fanfrlík, Jindrich; Brynda, Jirí; Rezácová, Pavlína.
Afiliación
  • Mader P; Institute of Molecular Genetics, Academy of Sciences of the Czech Republic, Vídenská 1083, 140 00 Prague 4, Czech Republic ; Structural Genomics Consortium, University of Toronto, Toronto, ON, Canada M5G 1L7.
  • Pecina A; Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Gilead Sciences and IOCB Research Center, Flemingovo nam. 2, 166 10 Prague 6, Czech Republic.
  • Cígler P; Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Gilead Sciences and IOCB Research Center, Flemingovo nam. 2, 166 10 Prague 6, Czech Republic.
  • Lepsík M; Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Gilead Sciences and IOCB Research Center, Flemingovo nam. 2, 166 10 Prague 6, Czech Republic.
  • Sícha V; Institute of Inorganic Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Hlavní 1001, 250 68 Rez near Prague, Czech Republic.
  • Hobza P; Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Gilead Sciences and IOCB Research Center, Flemingovo nam. 2, 166 10 Prague 6, Czech Republic ; Regional Center of Advanced Technologies and Materials, Department of Physical Chemistry, Palacký University, 771
  • Grüner B; Institute of Inorganic Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Hlavní 1001, 250 68 Rez near Prague, Czech Republic.
  • Fanfrlík J; Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Gilead Sciences and IOCB Research Center, Flemingovo nam. 2, 166 10 Prague 6, Czech Republic.
  • Brynda J; Institute of Molecular Genetics, Academy of Sciences of the Czech Republic, Vídenská 1083, 140 00 Prague 4, Czech Republic ; Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Gilead Sciences and IOCB Research Center, Flemingovo nam. 2, 166 10 Prague 6, Czech
  • Rezácová P; Institute of Molecular Genetics, Academy of Sciences of the Czech Republic, Vídenská 1083, 140 00 Prague 4, Czech Republic ; Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Gilead Sciences and IOCB Research Center, Flemingovo nam. 2, 166 10 Prague 6, Czech
Biomed Res Int ; 2014: 389869, 2014.
Article en En | MEDLINE | ID: mdl-25309911
Carborane-based compounds are promising lead structures for development of inhibitors of carbonic anhydrases (CAs). Here, we report structural and computational analysis applicable to structure-based design of carborane compounds with selectivity toward the cancer-specific CAIX isoenzyme. We determined the crystal structure of CAII in complex with 1-methylenesulfamide-1,2-dicarba-closo-dodecaborane at 1.0 Å resolution and used this structure to model the 1-methylenesulfamide-1,2-dicarba-closo-dodecaborane interactions with CAIX. A virtual glycine scan revealed the contributions of individual residues to the energy of binding of 1-methylenesulfamide-1,2-dicarba-closo-dodecaborane to CAII and CAIX, respectively.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Teoría Cuántica / Compuestos de Boro / Inhibidores de Anhidrasa Carbónica / Modelos Moleculares / Anhidrasas Carbónicas Límite: Humans Idioma: En Revista: Biomed Res Int Año: 2014 Tipo del documento: Article Pais de publicación: Estados Unidos
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Teoría Cuántica / Compuestos de Boro / Inhibidores de Anhidrasa Carbónica / Modelos Moleculares / Anhidrasas Carbónicas Límite: Humans Idioma: En Revista: Biomed Res Int Año: 2014 Tipo del documento: Article Pais de publicación: Estados Unidos