Identification of novel adenosine A(2A) receptor antagonists by virtual screening.
J Med Chem
; 55(5): 1904-9, 2012 Mar 08.
Article
en En
| MEDLINE
| ID: mdl-22250781
ABSTRACT
Virtual screening was performed against experimentally enabled homology models of the adenosine A(2A) receptor, identifying a diverse range of ligand efficient antagonists (hit rate 9%). By use of ligand docking and Biophysical Mapping (BPM), hits 1 and 5 were optimized to potent and selective lead molecules (11-13 from 5, pK(I) = 7.5-8.5, 13- to >100-fold selective versus adenosine A(1); 14-16 from 1, pK(I) = 7.9-9.0, 19- to 59-fold selective).
Texto completo:
1
Colección:
01-internacional
Banco de datos:
MEDLINE
Asunto principal:
Modelos Moleculares
/
Bases de Datos Factuales
/
Receptor de Adenosina A2A
/
Antagonistas del Receptor de Adenosina A2
Tipo de estudio:
Diagnostic_studies
/
Screening_studies
Límite:
Animals
/
Humans
Idioma:
En
Revista:
J Med Chem
Asunto de la revista:
QUIMICA
Año:
2012
Tipo del documento:
Article
País de afiliación:
Reino Unido