AIMC Topic: Cholinesterase Inhibitors
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Cheminformatics and Machine Learning Approaches to Assess Aquatic Toxicity Profiles of Fullerene Derivatives.
International journal of molecular sciences
Sep 15, 2023
Fullerene derivatives (FDs) are widely used in nanomaterials production, the pharmaceutical industry and biomedicine. In the present study, we focused on the potential toxic effects of FDs on the aquatic environment. First, we analyzed the binding af...
A pendant droplet-based sensor for the detection of acetylcholinesterase and its inhibitors.
Chemical communications (Cambridge, England)
Sep 6, 2021
In this work, a pendant droplet-based sensor is developed for the rapid and label-free detection of acetylcholinesterase (AChE) and its inhibitors. The detection limit of AChE reaches 0.17 mU mL. The pIC values of AChE inhibitors such as neostigmine,...
Machine learning models to select potential inhibitors of acetylcholinesterase activity from SistematX: a natural products database.
Molecular diversity
Jun 16, 2021
Alzheimer's disease is the most common form of dementia, representing 60-70% of dementia cases. The enzyme acetylcholinesterase (AChE) cleaves the ester bonds in acetylcholine and plays an important role in the termination of acetylcholine activity a...
Algorithms
Cheminformatics
Biological Products
Humans
Molecular Docking Simulation
Databases, Pharmaceutical
Workflow
Machine Learning
Structure-Activity Relationship
Drug Discovery
Molecular Dynamics Simulation
Area Under Curve
ROC Curve
Acetylcholinesterase
Models, Molecular
Cholinesterase Inhibitors
Drug Design of Targeted Chemical Libraries Based on Artificial Intelligence and Pair-Based Multiobjective Optimization.
Journal of chemical information and modeling
Sep 9, 2020
Artificial intelligence and multiobjective optimization represent promising solutions to bridge chemical and biological landscapes by addressing the automated design of compounds as a result of a humanlike creative process. In the present study, we ...
Artificial Intelligence
Pandemics
COVID-19
SARS-CoV-2
Humans
Neural Networks, Computer
Coronavirus Infections
Neuraminidase
Acetylcholinesterase
Cholinesterase Inhibitors
Enzyme Inhibitors
Molecular Docking Simulation
Drug Design
Influenza A virus
Antiviral Agents
Pneumonia, Viral
Coronavirus 3C Proteases
Viral Nonstructural Proteins
Small Molecule Libraries
Cysteine Endopeptidases
Betacoronavirus
Design of Natural-Product-Inspired Multitarget Ligands by Machine Learning.
ChemMedChem
May 16, 2019
A virtual screening protocol based on machine learning models was used to identify mimetics of the natural product (-)-galantamine. This fully automated approach identified eight compounds with bioactivities on at least one of the macromolecular targ...
Peroxidase-like activity of acetylcholine-based colorimetric detection of acetylcholinesterase activity and an organophosphorus inhibitor.
Journal of materials chemistry. B
Dec 18, 2018
Colorimetric detection of acetylcholinesterase (AChE) and its inhibitor organophosphates (OPs) is attractive for its convenience, but the addition of exogenous catalyst to produce a chromogenic agent may result in complexity and interference. Herein,...
The Cost-Effectiveness of Using PARO, a Therapeutic Robotic Seal, to Reduce Agitation and Medication Use in Dementia: Findings from a Cluster-Randomized Controlled Trial.
Journal of the American Medical Directors Association
Jan 9, 2018
OBJECTIVES: To examine the within-trial costs and cost-effectiveness of using PARO, compared with a plush toy and usual care, for reducing agitation and medication use in people with dementia in long-term care.
Essential oil of Citrus lumia Risso: Phytochemical profile, antioxidant properties and activity on the central nervous system.
Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
Dec 28, 2017
The use of essential oils (EOs) is known since long time in traditional medicine and aromatherapy for the management of various oxidative stress-related disorders and has been further increased recently for their neuroprotective and anti-aging potent...
Neural Network Modeling of AChE Inhibition by New Carbazole-Bearing Oxazolones.
Interdisciplinary sciences, computational life sciences
Dec 13, 2017
Acetylcholine esterase (AChE) is one of the targeted enzymes in the therapy of important neurodegenerative diseases such as Alzheimer's disease. Many studies on carbazole- and oxazolone-based compounds have been conducted in the last decade due to th...
Selected essential oils inhibit key physiological enzymes and possess intracellular and extracellular antimelanogenic properties in vitro.
Journal of food and drug analysis
Apr 20, 2017
Essential oils (EOs) extracted from six medicinal herbs and food plants [Cinnamomum zeylanicum (CZ), Psiadia arguta (PA), Psiadia terebinthina (PT), Citrus grandis (CGp), Citrus hystrix (CH), and Citrus reticulata (CR)] were studied for any inhibitor...
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