In silico to in vitro screening of hydroxypyridinones as acetylcholinesterase inhibitors.
Bioorg Med Chem Lett
; 26(6): 1624-1628, 2016 Mar 15.
Article
en En
| MEDLINE
| ID: mdl-26869193
ABSTRACT
We have previously shown the improved acetylcholinesterase inhibitory activity of a model hydroxypyridinone compound transforming the hydroxyl group on the main ring into an N,N-dimethylcarbamate group; in the course of that study we developed a computational model to screen compounds for enzymatic activity. Herein we report development of second generation libraries. Candidates that adhere to drug-like criteria from a virtual library of compounds were tested using computational docking studies. Synthesis and characterization of chosen test compounds and their acetylcholinesterase inhibitory activity are presented.
Palabras clave
Texto completo:
1
Colección:
01-internacional
Banco de datos:
MEDLINE
Asunto principal:
Acetilcolinesterasa
/
Piridonas
/
Inhibidores de la Colinesterasa
/
Simulación del Acoplamiento Molecular
Tipo de estudio:
Diagnostic_studies
/
Prognostic_studies
/
Screening_studies
Límite:
Humans
Idioma:
En
Revista:
Bioorg Med Chem Lett
Asunto de la revista:
BIOQUIMICA
/
QUIMICA
Año:
2016
Tipo del documento:
Article
País de afiliación:
Canadá