Construction of the pharmacophore model of acetylcholinesterase inhibitor / 药学学报
Acta Pharmaceutica Sinica
;
(12): 267-276, 2008.
Article
in English
| 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.
Full text:
Available
Index:
WPRIM (Western Pacific)
Main subject:
Acetylcholinesterase
/
Structure-Activity Relationship
/
Drug Design
/
Molecular Structure
/
Models, Molecular
/
Chemistry
/
Cholinesterase Inhibitors
/
Classification
/
Quantitative Structure-Activity Relationship
/
Therapeutic Uses
Type of study:
Prognostic study
Limits:
Humans
Language:
English
Journal:
Acta Pharmaceutica Sinica
Year:
2008
Type:
Article
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