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

No Thumbnail Available
Date
2019-04-19
Authors
Kurt, BELMA
Durdagi, Serdar
Celebi, Gulsen
Salmas, Ramin Ekhteiari
SONMEZ, Fatih
Journal Title
Journal ISSN
Volume Title
Publisher
Research Projects
Organizational Units
Journal Issue

Metrics

Search on Google Scholar

Abstract
In 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
Description
Keywords
Citation
Kurt 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
Page Views

0

File Downloads

0

Sustainable Development Goals