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Synthesis, anticholinesterase activity and molecular modeling studies of novel carvacrol-substituted amide derivatives

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dc.contributor.authorKurt, BELMA
dc.contributor.authorDurdagi, Serdar
dc.contributor.authorCelebi, Gulsen
dc.contributor.authorSalmas, Ramin Ekhteiari
dc.contributor.authorSONMEZ, Fatih
dc.contributor.institutionauthorZENGİN KURT, BELMA
dc.date.accessioned2019-10-05T21:28:27Z
dc.date.available2019-10-05T21:28:27Z
dc.date.issued2019-04-19
dc.description.abstractIn the present study, 23 novel carvacrol derivatives involving the amide moiety as a linker between the alkyl chains and/or the heterocycle nucleus were synthesized and tested in vitro as acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) inhibitors. 2-(5-Isopropyl-2-methylphenoxy)-N-(quinolin-8-yl)acetamide (5v) revealed the highest inhibition properties against AChE and BuChE with the IC50 values of 1.93 and 0.05 mu M, respectively. The blood-brain barrier (BBB) permeability of the potent inhibitor (5v) was also assessed by the widely used parallel artificial membrane permeability assay (PAMPA-BBB). The results showed that 5v is capable of crossing the BBB. Pharmacokinetic and toxicity profiles of the studied molecule predictions were investigated by MetaCore/MetaDrug comprehensive systems biology analysis suite. Bioactive conformations of the synthesized molecules, their predicted binding energies as well as structural and dynamical profiles of molecules at the binding pockets of AChE and BuChE targets were also investigated using different docking algorithms and molecular dynamics (MD) simulations. Communicated by Ramaswamy H. Sarma
dc.description.sponsorshipBezmiâlem Vakıf Üniversitesi
dc.identifier
dc.identifier.citationKurt B., Durdagi S., Celebi G., Salmas R. E. , SONMEZ F., -Synthesis, anticholinesterase activity and molecular modeling studies of novel carvacrol-substituted amide derivatives-, JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2019
dc.identifier.pubmed30836858
dc.identifier.urihttps://hdl.handle.net/20.500.12645/7386
dc.language.isoen
dc.titleSynthesis, anticholinesterase activity and molecular modeling studies of novel carvacrol-substituted amide derivatives
dc.typeArticle
dspace.entity.typePublication
local.article.journalnameİstanbul Tıp Dergisi
local.avesis.idb7d7319c-e230-45e0-8067-8f9bdbdd9953
local.avesis.response7262
relation.isAuthorOfPublication3fd265b5-fdd8-4c56-949b-deb0303c3db7
relation.isAuthorOfPublication.latestForDiscovery3fd265b5-fdd8-4c56-949b-deb0303c3db7
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