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Specific Rosetta-based protein-peptide prediction protocol allows the design of novel cholinesterase inhibitor peptides.
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Laboratorio de Peptidos Bioactivos, Department of Organic Chemistry, Faculty of Biochemistry and Biological Sciences, National University of the Littoral, Ciudad Universitaria UNL, 3000 Santa Fe, Argentina; National Scientific and Technical Research Council (CONICET), Ministry of Science, Technology and Innovation, Godoy Cruz 2290, Ciudad de Buenos Aires, Argentina. Electronic address:
The search for novel cholinesterase inhibitors is essential for advancing treatments for neurodegenerative disorders such as Alzheimer's disease (AD). In this study, we employed the Rosetta pepspec module, originally developed for designing peptides targeting protein-protein interactions, to design de novo peptides targeting the peripheral aromatic site (PAS) of acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). A total of nine peptides were designed for human AChE (hAChE), T.
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Chair and Department of Biochemistry and Pharmacogenomics, Medical University of Warsaw, 1 Banacha Str., 02-097 Warsaw, Poland.
Vitamin B (thiamine) plays an important role in human metabolism. It is essential for the proper growth and development of the body and has a positive effect on the functioning of the digestive, cardiovascular, and nervous systems. Additionally, it stimulates the brain and improves the psycho-emotional state.
View Article and Find Full Text PDFResveratrol-Based Carbamates as Selective Butyrylcholinesterase Inhibitors: Design, Synthesis, Computational Study and Biometal Complexation Capability.
Molecules
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Department of Organic Chemistry, Faculty of Chemical Engineering and Technology, University of Zagreb, Trg Marka Marulića 19, HR-10 000 Zagreb, Croatia.
Considering our previous experience in the design of new cholinesterase inhibitors, especially resveratrol analogs, in this research, the basic stilbene skeleton was used as a structural unit for new carbamates designed as potentially highly selective butyrylcholinesterase (BChE) inhibitors with excellent absorption, distribution, metabolism, excretion and toxicity ADMET properties. The inhibitory activity of newly prepared carbamates - was tested toward the enzymes acetylcholinesterase (AChE) and BChE. In the tested group of compounds, the leading inhibitors were and , which achieved excellent selective inhibitory activity for BChE with IC values of 0.
View Article and Find Full Text PDFMultipotent Effect of Clozapine on Lipopolysaccharide-Induced Acetylcholinesterase, Cyclooxygenase-2,5-Lipoxygenase, and Caspase-3: In Vivo and Molecular Modeling Studies.
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Department of Pharmacology and Toxicology, College of Pharmacy, Qassim University, Buraydah 51452, Saudi Arabia.
Dual inhibition of cyclooxygenase-2 (COX-2) and lipoxygenase (LOX) is a recognized strategy for enhanced anti-inflammatory effects in small molecules, offering potential therapeutic benefits for individuals at risk of dementia, particularly those with neurodegenerative diseases, common cancers, and diabetes type. Alzheimer's disease (AD) is the most common cause of dementia, and the inhibition of acetylcholinesterase (AChE) is a key approach in treating AD. Meanwhile, Caspase-3 catalyzes early events in apoptosis, contributing to neurodegeneration and subsequently AD.
View Article and Find Full Text PDFAnxiolytic, Antidepressant, and Anticholinesterase Effects of Essential Oil from (G.Mey.) DC.
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Programa de Pós-Graduação em Biodiversidade e Biotecnologia da Rede Bionorte, Universidade Federal do Pará, Belém 66075-110, PA, Brazil.
Aromatic plants are rich sources of essential oils (EOs), recognized for their therapeutic properties due to their diversity of phytochemicals. This study investigated the anxiolytic and antidepressant effects of essential oil (MsEO) through inhalation in an animal model and its in vitro anticholinesterase (AChE) activity. The EO was obtained by hydrodistillation, and its volatile constituents were analyzed by GC-MS.
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