Synthesis and Hybrid SAR Property Modeling of Novel Cholinesterase Inhibitors.
Acetylcholinesterase
/ chemistry
Aminosalicylic Acid
/ chemistry
Butyrylcholinesterase
/ chemistry
Carbamates
/ pharmacology
Cell Line, Tumor
Cell Survival
Cholinesterase Inhibitors
/ chemical synthesis
Cluster Analysis
Drug Design
Humans
Inhibitory Concentration 50
Ligands
Models, Molecular
Molecular Docking Simulation
Molecular Dynamics Simulation
Principal Component Analysis
Solvents
Structure-Activity Relationship
THP-1 Cells
4-aminosalicylanilides
CoMSA
carbamate synthesis
cholinesterase inhibition
lipophilicity
molecular docking
similarity-activity landscape index
Journal
International journal of molecular sciences
ISSN: 1422-0067
Titre abrégé: Int J Mol Sci
Pays: Switzerland
ID NLM: 101092791
Informations de publication
Date de publication:
26 Mar 2021
26 Mar 2021
Historique:
received:
24
02
2021
revised:
23
03
2021
accepted:
25
03
2021
entrez:
3
4
2021
pubmed:
4
4
2021
medline:
9
7
2021
Statut:
epublish
Résumé
A library of novel 4-{[(benzyloxy)carbonyl]amino}-2-hydroxybenzoic acid amides was designed and synthesized in order to provide potential acetyl- and butyrylcholinesterase (AChE/BChE) inhibitors; the in vitro inhibitory profile and selectivity index were specified. Benzyl (3-hydroxy-4-{[2-(trifluoromethoxy)phenyl]carbamoyl}phenyl)carbamate was the best AChE inhibitor with the inhibitory concentration of IC
Identifiants
pubmed: 33810550
pii: ijms22073444
doi: 10.3390/ijms22073444
pmc: PMC8037530
pii:
doi:
Substances chimiques
Carbamates
0
Cholinesterase Inhibitors
0
Ligands
0
Solvents
0
Aminosalicylic Acid
5B2658E0N2
Acetylcholinesterase
EC 3.1.1.7
Butyrylcholinesterase
EC 3.1.1.8
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Références
Molecules. 2012 Aug 24;17(9):10142-58
pubmed: 22922284
SAR QSAR Environ Res. 2017 Jun;28(6):427-449
pubmed: 28573881
J Mol Graph. 1995 Apr;13(2):98-108
pubmed: 7619791
Curr Opin Chem Biol. 2004 Jun;8(3):255-63
pubmed: 15183323
Molecules. 2018 Aug 14;23(8):
pubmed: 30110946
J Comput Chem. 2008 Jul 15;29(9):1429-39
pubmed: 18270964
Nucleic Acids Res. 2015 Jul 1;43(W1):W443-7
pubmed: 25873628
Methods Mol Biol. 2013;930:3-27
pubmed: 23086835
Nat Rev Drug Discov. 2012 Apr 30;11(5):355-65
pubmed: 22543468
J Chem Inf Model. 2007 Jul-Aug;47(4):1469-80
pubmed: 17567123
J Med Chem. 2007 Nov 29;50(24):6080-94
pubmed: 17967002
Curr Top Med Chem. 2017;17(27):3000-3016
pubmed: 28714419
Int J Mol Sci. 2019 Oct 21;20(20):
pubmed: 31640137
Future Med Chem. 2009 Jun;1(3):451-66
pubmed: 21426126
Molecules. 2017 Nov 14;22(11):
pubmed: 29135926
J Chem Inf Model. 2008 Mar;48(3):646-58
pubmed: 18303878
Molecules. 2011 Mar 14;16(3):2414-30
pubmed: 21403599
Chemosphere. 2016 Nov;162:189-98
pubmed: 27497349
Molecules. 2018 Aug 06;23(8):
pubmed: 30082652
J Enzyme Inhib Med Chem. 2017 Dec;32(1):572-587
pubmed: 28133981
Nat Rev Drug Discov. 2003 Mar;2(3):192-204
pubmed: 12612645
Drug Discov Today. 2009 Jul;14(13-14):698-705
pubmed: 19410012
Curr Top Med Chem. 2009;9(9):755-70
pubmed: 19754393
J Comput Chem. 2010 Jan 30;31(2):455-61
pubmed: 19499576
Biochem Pharmacol. 1961 Jul;7:88-95
pubmed: 13726518
Clin Interv Aging. 2017 Apr 18;12:697-707
pubmed: 28458525
SAR QSAR Environ Res. 2018 Oct;29(10):801-821
pubmed: 30230355
Molecules. 2018 Dec 11;23(12):
pubmed: 30544967
Bioorg Chem. 2020 Sep;102:104060
pubmed: 32663668
Molecules. 2011 Sep 05;16(9):7565-82
pubmed: 21894089
Anal Biochem. 2007 Nov 15;370(2):223-7
pubmed: 17716616
Int J Mol Sci. 2019 Oct 29;20(21):
pubmed: 31671776
J Med Chem. 2014 Jun 26;57(12):4977-5010
pubmed: 24351051
Trends Pharmacol Sci. 2015 Feb;36(2):78-95
pubmed: 25543280
J Chem Inf Model. 2006 Nov-Dec;46(6):2310-8
pubmed: 17125174
J Chem Inf Model. 2008 Aug;48(8):1716-28
pubmed: 18686944
J Struct Biol. 2007 Mar;157(3):606-15
pubmed: 17029846
Trends Pharmacol Sci. 2006 Mar;27(3):149-57
pubmed: 16483674
Z Naturforsch C J Biosci. 2004 Mar-Apr;59(3-4):293-6
pubmed: 15241943
J Alzheimers Dis. 2016 Dec 6;55(3):1285-1294
pubmed: 27858711
Biophys J. 2015 Apr 21;108(8):1843-7
pubmed: 25902423
J Chem Inf Comput Sci. 2003 May-Jun;43(3):819-28
pubmed: 12767139
Bioorg Med Chem. 2013 Apr 1;21(7):1735-48
pubmed: 23462716
Int J Mol Sci. 2019 Mar 27;20(7):
pubmed: 30934674