Molecular docking, molecular dynamics simulations and QSAR studies on some of 2-arylethenylquinoline derivatives for inhibition of Alzheimer's amyloid-beta aggregation: Insight into mechanism of interactions and parameters for design of new inhibitors.
Algorithms
Amyloid beta-Peptides
/ antagonists & inhibitors
Drug Design
Ligands
Molecular Docking Simulation
Molecular Dynamics Simulation
Molecular Structure
Protein Aggregation, Pathological
/ drug therapy
Quantitative Structure-Activity Relationship
Quinolines
/ chemistry
Reproducibility of Results
2-arylethenylquinoline derivatives
Aβ(1-42) peptide
Molecular docking
Molecular dynamics simulations
QSAR
Journal
Journal of molecular graphics & modelling
ISSN: 1873-4243
Titre abrégé: J Mol Graph Model
Pays: United States
ID NLM: 9716237
Informations de publication
Date de publication:
03 2019
03 2019
Historique:
received:
29
07
2018
revised:
18
11
2018
accepted:
30
11
2018
pubmed:
12
12
2018
medline:
15
2
2020
entrez:
12
12
2018
Statut:
ppublish
Résumé
Alzheimer's disease is characterized using amyloid-beta (Aβ) aggregation. The present work was carried out to extend and design a novel quantitative structure-activity relationship (QSAR) model on inhibition efficiency of some of new 2-arylethenylquinoline derivatives against the Aβ
Identifiants
pubmed: 30537643
pii: S1093-3263(18)30567-9
doi: 10.1016/j.jmgm.2018.11.019
pii:
doi:
Substances chimiques
Amyloid beta-Peptides
0
Ligands
0
Quinolines
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
129-143Informations de copyright
Copyright © 2018 Elsevier Inc. All rights reserved.