Category Ranking
98%
Total Visits
921
Avg Visit Duration
2 minutes
Citations
20
Article 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 as acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) inhibitors. 2-(5-Isopropyl-2-methylphenoxy)--(quinolin-8-yl)acetamide () revealed the highest inhibition properties against AChE and BuChE with the IC values of 1.93 and 0.05 µM, respectively. The blood-brain barrier (BBB) permeability of the potent inhibitor () was also assessed by the widely used parallel artificial membrane permeability assay (PAMPA-BBB). The results showed that 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.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1080/07391102.2019.1590243 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Design, Synthesis, and Molecular Docking Studies of Novel Pyrazoline-Thiazoles as Cholinesterase Dual-Target Inhibitors for the Treatment of Alzheimer's Disease.
ACS Omega
September 2025
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Anadolu University, 26470 Eskişehir, Turkey.
Ten novel pyrazoline-thiazole derivatives were synthesized and assessed for their potential as acetylcholinesterase and butyrylcholinesterase inhibitors. The structure of the target compounds was characterized by H NMR and C NMR, and purity was determined using HPLC. The in vitro enzyme inhibitory activity assays determined that compounds (IC = 0.
View Article and Find Full Text PDFSynthesis of novel benzene bissulfonamides with carbonic anhydrase and choline esterase inhibitory properties.
Bioorg Chem
August 2025
Department of Chemistry, Faculty of Science, Atatürk University, 25240 Erzurum, Türkiye. Electronic address:
Compounds that possess a benzene sulfonamide structure are utilized in a wide range of fields. Benzene bissulfonamides are also important compounds in the field of organic and medicinal chemistry. Based on these features, a series of benzene bissulfonamides were synthesized in moderate yields starting from 3-methylanisole.
View Article and Find Full Text PDFSecondary metabolites isolated from Fernandoa adenophylla (Wall. ex G.Don) steenis as multitarget inhibitors of cholinesterases for the treatment of Alzheimer's Disease, followed by molecular docking studies.
PLoS One
September 2025
Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad, Pakistan.
Alzheimer's disease (AD) is a neurodegenerative disorder categorized by the progressive loss of cognitive function, with acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) as key therapeutic targets. In this study, we report the isolation, characterization, and evaluation of the cholinesterase inhibitory potential of phytochemicals from Fernandoa adenophylla (Wall. ex G.
View Article and Find Full Text PDFValidation of a novel questionnaire for assessing occupational exposure to organophosphate pesticides in Chilean agricultural workers.
Front Toxicol
August 2025
Programa de Epidemiología, Escuela de Salud Pública, Facultad de Medicina, Universidad de Chile, Santiago, Chile.
Background: Unintentional pesticide poisoning is a global health concern, disproportionately affecting agricultural workers in developing countries due to inadequate regulations and limited access to protective equipment. While questionnaires offer a cost-effective alternative for assessing organophosphate (OP) pesticide exposure compared to urinary (e.g.
View Article and Find Full Text PDFand secondary metabolites exhibit neuroprotective potential: insights from in vitro, ex vivo and computational models.
In Silico Pharmacol
August 2025
Department of Pharmacology, University of the Free State, Bloemfontein, 9300 South Africa.
Cinnamon and coriander plants are sources of popular spice products in different cuisines prepared by many people worldwide. The inhibitory effect of cinnamon bark and coriander seeds aqueous extracts on butyrylcholinesterase (BChE) and acetylcholinesterase (AChE) activities, and their antioxidant properties were investigated using in vitro, molecular docking and molecular dynamics (MD) computational models. Standard experimental methods were employed to determine the plant extracts' antioxidant and enzyme-inhibitory capacities.
View Article and Find Full Text PDF