New naphthalene derivative for cost-effective AChE inhibitors for Alzheimer's treatment: In silico identification, in vitro and in vivo validation.
Acetylcholinesterase
/ metabolism
Alzheimer Disease
/ drug therapy
Animals
Brain
/ drug effects
Butyrylcholinesterase
/ metabolism
Cholinesterase Inhibitors
/ chemical synthesis
Female
Male
Mice
Molecular Docking Simulation
Molecular Dynamics Simulation
Naphthalenes
/ chemical synthesis
Thermodynamics
Acetylcholinesterase
Butyrylcholinesterase
DPPH
Lipoxygenase
α-Glucosidase
Journal
Computational biology and chemistry
ISSN: 1476-928X
Titre abrégé: Comput Biol Chem
Pays: England
ID NLM: 101157394
Informations de publication
Date de publication:
Dec 2020
Dec 2020
Historique:
received:
23
07
2020
revised:
16
08
2020
accepted:
15
09
2020
pubmed:
2
10
2020
medline:
9
2
2021
entrez:
1
10
2020
Statut:
ppublish
Résumé
Neurodegenerative diseases have complex etiology and pose a challenge to scientists to develop simple and cost-effective synthetic compounds as potential drug candidates for such diseases. Here, we report an extension of our previously published in silico screening, where we selected four new compounds as AChE inhibitors. Further, based on favorable binding possess, MD simulation and MMGBSA, two most promising compounds (3a and 3b) were selected, keeping in view the ease of synthesis and cost-effectiveness. Due to the critical role of BChE, LOX and α-glucosidase in neurodegeneration, the selected compounds were also screened against these enzymes. The IC
Identifiants
pubmed: 33002716
pii: S1476-9271(20)31045-8
doi: 10.1016/j.compbiolchem.2020.107378
pii:
doi:
Substances chimiques
Cholinesterase Inhibitors
0
Naphthalenes
0
Acetylcholinesterase
EC 3.1.1.7
Butyrylcholinesterase
EC 3.1.1.8
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
107378Informations de copyright
Copyright © 2020. Published by Elsevier Ltd.