Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening.
J Med Chem
; 59(16): 7683-9, 2016 08 25.
Article
em En
| MEDLINE
| ID: mdl-27405689
ABSTRACT
Structure-based virtual screening of two libraries containing 567â¯981 molecules was used to discover novel, selective BuChE inhibitors, which are potentially superior symptomatic treatments in late-stage Alzheimer's disease. Compound 16 was identified as a highly selective submicromolar inhibitor of BuChE (huBuChE IC50 = 0.443 µM) with high permeability in the PAMPA-BBB model. The X-ray crystal structure of huBuChE in complex with 16 revealed the atomic-level interactions and offers opportunities for further development of the series.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Butirilcolinesterase
/
Inibidores da Colinesterase
/
Descoberta de Drogas
/
Doença de Alzheimer
Tipo de estudo:
Diagnostic_studies
/
Screening_studies
Limite:
Humans
Idioma:
En
Ano de publicação:
2016
Tipo de documento:
Article