The Cholinergic Selectivity of FDA-Approved and Metabolite Compounds Examined with Molecular-Docking-Based Virtual Screening.
Molecules
; 29(10)2024 May 16.
Article
em En
| MEDLINE
| ID: mdl-38792196
ABSTRACT
The search for selective anticholinergic agents stems from varying cholinesterase levels as Alzheimer's Disease progresses from the mid to late stage. In this computational study, we probed the selectivity of FDA-approved and metabolite compounds against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) with molecular-docking-based virtual screening. The results were evaluated using locally developed codes for the statistical methods. The docking-predicted selectivity for AChE and BChE was predominantly the consequence of differences in the volume of the active site and the narrower entrance to the bottom of the active site gorge of AChE.
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Texto completo:
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Base de dados:
MEDLINE
Assunto principal:
Acetilcolinesterase
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Butirilcolinesterase
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Inibidores da Colinesterase
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Domínio Catalítico
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Simulação de Acoplamento Molecular
Idioma:
En
Ano de publicação:
2024
Tipo de documento:
Article