Construction of the pharmacophore model of acetylcholinesterase inhibitor / 药学学报
Acta Pharmaceutica Sinica
;
(12): 267-276, 2008.
Artículo
en Inglés
| WPRIM
| ID: wpr-277864
ABSTRACT
Based on ninety three acetylcholinesterase inhibitors (AChEIs) which have the same mechanism of action but are different in structural characteristics, the pharmacophore model for acetylcholinesterase inhibitor was constructed by the CATALYST system. The optimal pharmacophore model with three hydrophobic units, a ring aromatic unit and a hydrogen-bond acceptor unit were confirmed (Weight = 3.29, RMS = 0.53, total cost-null cost = 62.75, Correl = 0.93, Config = 19.05). This pharmacophore model will act on the double active site of acetylcholinesterase and is able to predict the activity of known acetylcholinesterase inhibitors that are used for clinical treatment of Alzheimer's disease (AD), and can be further used to identify structurally diverse compounds that have higher activity treating with Alzheimer's disease (AD) by virtual screening.
Texto completo:
Disponible
Índice:
WPRIM (Pacífico Occidental)
Asunto principal:
Acetilcolinesterasa
/
Relación Estructura-Actividad
/
Diseño de Fármacos
/
Estructura Molecular
/
Modelos Moleculares
/
Química
/
Inhibidores de la Colinesterasa
/
Clasificación
/
Relación Estructura-Actividad Cuantitativa
/
Usos Terapéuticos
Tipo de estudio:
Estudio pronóstico
Límite:
Humanos
Idioma:
Inglés
Revista:
Acta Pharmaceutica Sinica
Año:
2008
Tipo del documento:
Artículo
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