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Synthesis, anticholinesterase activity and molecular modeling study of novel carbamate-substituted thymol/carvacrol derivatives

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dc.contributor.authorKURT, Belma Zengin
dc.contributor.authorGazioglu, IŞIL
dc.contributor.authorDag, AYDAN
dc.contributor.authorSalmas, Ramin Ekhteiari
dc.contributor.authorKayik, Gulru
dc.contributor.authorDurdagi, Serdar
dc.contributor.authorSonmez, Fatih
dc.contributor.institutionauthorZENGİN KURT, BELMA
dc.contributor.institutionauthorGAZİOĞLU, IŞIL
dc.contributor.institutionauthorDAĞ, AYDAN
dc.date.accessioned2019-10-05T14:55:02Z
dc.date.available2019-10-05T14:55:02Z
dc.date.issued2017-02-15
dc.description.abstractNew thymol and carvacrol derivatives with the carbamate moiety were synthesized and their inhibitory effects on acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) were evaluated. 5-isopropyl-2-methylphenyl(3-fluorophenyl)carbamate (29) was found to be the most potent AChE inhibitor with IC50 values of 2.22 mu M, and 5-isopropyl-2-methylphenyl (4-fluorophenyl)carbamate (30) exhibited the strongest inhibition against BuChE with IC50 value of 0.02 mu M. Additionally, the result of H4IIE hepatoma cell toxicity assay for compounds 18, 20, 29, 30 and 35 showed negligible cell death at 0.07-10 mu M. Moreover in order to better understand the inhibitory profiles of these molecules, molecular modeling studies were applied. Binding poses of studied compounds at the binding pockets of AChE and BuChE targets were determined. Predicted binding energies of these compounds as well as structural and dynamical profiles of molecules at the target sites were estimated using induced fit docking (IFD) algorithms and post-processing molecular dynamics (MD) simulations methods (i.e., Molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) approaches). (C) 2016 Elsevier Ltd. All rights reserved.
dc.description.sponsorshipBezmiâlem Vakıf Üniversitesi
dc.identifier
dc.identifier.citationKURT B. Z. , Gazioglu I., Dag A., Salmas R. E. , Kayik G., Durdagi S., Sonmez F., -Synthesis, anticholinesterase activity and molecular modeling study of novel carbamate-substituted thymol/carvacrol derivatives-, BIOORGANIC & MEDICINAL CHEMISTRY, cilt.25, ss.1352-1363, 2017
dc.identifier.doi10.1016/j.bmc.2016.12.037
dc.identifier.pubmed28089589
dc.identifier.scopus85009724514
dc.identifier.urihttps://hdl.handle.net/20.500.12645/5054
dc.identifier.wosWOS:000394632100006
dc.language.isoen
dc.titleSynthesis, anticholinesterase activity and molecular modeling study of novel carbamate-substituted thymol/carvacrol derivatives
dc.typeArticle
dspace.entity.typePublication
local.article.journalnameAFRICAN JOURNAL OF PHARMACY AND PHARMACOLOGY
local.avesis.id7c99b6fe-5010-4342-8719-3cdfc8953679
local.avesis.response4924
local.publication.isinternational1
relation.isAuthorOfPublication3fd265b5-fdd8-4c56-949b-deb0303c3db7
relation.isAuthorOfPublication336380d2-70ee-496d-a002-08059f9da500
relation.isAuthorOfPublication5053fdfd-57cd-423a-9076-db4bab8cbe3d
relation.isAuthorOfPublication.latestForDiscovery336380d2-70ee-496d-a002-08059f9da500
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