An approach to the design of novel cognitive enhancers using molecular modeling and X-ray crystallography.
Drug Des Discov
; 12(4): 289-95, 1995 Apr.
Article
en En
| MEDLINE
| ID: mdl-9040989
A novel series of cognition enhancers was designed based on molecular modeling and X-ray structure analysis of EXP-9121 (2). This new series features a spirocyclic ring system that constrains the side chain substituents into the orientation seen in the X-ray crystal structure of 2. MM2 calculations preformed on 2 accurately predicted the solid state conformation. Compounds could be rapidly assembled using a bis-Michael addition reaction. Unfortunately, in vitro testing showed moderate activity at best, suggesting the X-ray structure of 2 does not mimic the bioactive conformation.
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Banco de datos:
MEDLINE
Asunto principal:
Piridinas
/
Nootrópicos
Tipo de estudio:
Prognostic_studies
Límite:
Animals
Idioma:
En
Revista:
Drug Des Discov
Asunto de la revista:
FARMACOLOGIA
Año:
1995
Tipo del documento:
Article
País de afiliación:
Estados Unidos