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Molecules ; 25(7)2020 Apr 10.
Artículo en Inglés | MEDLINE | ID: mdl-32290227

RESUMEN

Neurodegenerative diseases in which the decrease of the acetylcholine is observed are growing worldwide. In the present study, a series of new arylaminopropanone derivatives with N-phenylcarbamate moiety (1-16) were prepared as potential acetylcholinesterase and butyrylcholinesterase inhibitors. In vitro enzyme assays were performed; the results are expressed as a percentage of inhibition and the IC50 values. The inhibitory activities were compared with reference drugs galantamine and rivastigmine showing piperidine derivatives (1-3) as the most potent. A possible mechanism of action for these compounds was determined from a molecular modelling study by using combined techniques of docking, molecular dynamics simulations and quantum mechanics calculations.


Asunto(s)
Inhibidores de la Colinesterasa/química , Inhibidores de la Colinesterasa/farmacología , Propanolaminas/química , Propanolaminas/farmacología , Inhibidores de la Colinesterasa/síntesis química , Activación Enzimática/efectos de los fármacos , Humanos , Modelos Moleculares , Conformación Molecular , Simulación del Acoplamiento Molecular , Simulación de Dinámica Molecular , Estructura Molecular , Propanolaminas/síntesis química , Unión Proteica , Relación Estructura-Actividad
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