AIMC Topic: Acetylcholinesterase

Clear Filters Showing 11 to 20 of 22 articles

PyPLIF HIPPOS and Receptor Ensemble Docking Increase the Prediction Accuracy of the Structure-Based Virtual Screening Protocol Targeting Acetylcholinesterase.

Molecules (Basel, Switzerland) Sep 2, 2022
In this article, the upgrading process of the structure-based virtual screening (SBVS) protocol targeting acetylcholinesterase (AChE) previously published in 2017 is presented. The upgraded version of PyPLIF called PyPLIF HIPPOS and the receptor ense...
Retrospective Studies Molecular Docking Simulation Ligands Acetylcholinesterase Machine Learning
View on PubMed DOI

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,...
Galantamine Neostigmine Rivastigmine Limit of Detection Acetylcholinesterase Cholinesterase Inhibitors
View on PubMed DOI

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...
Molecular Dynamics Simulation Machine Learning Biological Products Algorithms Acetylcholinesterase Humans Drug Discovery Cheminformatics Cholinesterase Inhibitors Structure-Activity Relationship Databases, Pharmaceutical ROC Curve Area Under Curve Molecular Docking Simulation Models, Molecular Workflow
View on PubMed DOI

Machine learning-based modeling to predict inhibitors of acetylcholinesterase.

Molecular diversity Apr 23, 2021
Acetylcholinesterase enzyme is responsible for the degradation of acetylcholine and is an important drug target for the treatment of Alzheimer's disease. When this enzyme is inhibited, more acetylcholine is available in the synaptic cleft for the use...
Support Vector Machine Acetylcholinesterase Machine Learning Algorithms
View on PubMed DOI

Virgin Coconut Oil-Induced Neuroprotection in Lipopolysaccharide-Challenged Rats is Mediated, in Part, Through Cholinergic, Anti-Oxidative and Anti-Inflammatory Pathways.

Journal of dietary supplements Oct 14, 2020
Neuroinflammation is associated with neuronal cell death and could lead to chronic neurodegeneration. This study investigated the neuroprotective potential of virgin coconut oil (VCO) against lipopolysaccharide (LPS)-induced cytotoxicity of neuroblas...
Coconut Oil Animals Anti-Inflammatory Agents Oxidative Stress Acetylcholinesterase Rats Rats, Wistar Cholinergic Agents Neuroprotection Lipopolysaccharides
View on PubMed DOI

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 ...
Coronavirus Infections Neuraminidase Acetylcholinesterase Drug Design Influenza A virus Antiviral Agents Small Molecule Libraries Cysteine Endopeptidases Betacoronavirus Pneumonia, Viral Cholinesterase Inhibitors Enzyme Inhibitors Viral Nonstructural Proteins Neural Networks, Computer Artificial Intelligence Pandemics COVID-19 SARS-CoV-2 Molecular Docking Simulation Coronavirus 3C Proteases Humans
View on PubMed DOI

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...
Galantamine Stereoisomerism Ligands Acetylcholinesterase Cholinesterase Inhibitors Drug Design Cell Line, Tumor Neuroprotective Agents Drug Evaluation, Preclinical Alzheimer Disease Biological Products Molecular Structure Humans Machine Learning Molecular Docking Simulation
View on PubMed DOI

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,...
Humans Colorimetry Acetylcholine Molecular Structure Organophosphorus Compounds Acetylcholinesterase Cholinesterase Inhibitors
View on PubMed DOI

MOST: most-similar ligand based approach to target prediction.

BMC bioinformatics Mar 11, 2017
BACKGROUND: Many computational approaches have been used for target prediction, including machine learning, reverse docking, bioactivity spectra analysis, and chemical similarity searching. Recent studies have suggested that chemical similarity searc...
Animals Logistic Models Kinetics Ligands Acetylcholinesterase Emodin Humans Machine Learning Databases, Chemical Cathartics Aloe
View on PubMed DOI

Effects of mutations on the structure and function of silkworm type 1 acetylcholinesterase.

Pesticide biochemistry and physiology Nov 10, 2015
AChE is the target of organophosphate (OP) and carbamate (CB) pesticides, and mutations in the gene can significantly reduce insects' sensitivity to these pesticides. Bombyx mori is highly sensitive to pesticides. To investigate the effects of mutati...
Bombyx Mutation Acetylcholinesterase Plasmids Animals Models, Molecular
View on PubMed DOI
Popular Topics
Recent Journals