AIMC Topic: Acetylcholinesterase

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Machine learning-assisted melamine-Cu nanozyme and cholinesterase integrated array for multi-category pesticide intelligent recognition.

Biosensors & bioelectronics
Expanding target pesticide species and intelligent pesticide recognition were formidable challenges for existing cholinesterase inhibition methods. To improve this status, multi-active Mel-Cu nanozyme with mimetic Cu-N sites was prepared for the firs...

Diagnosis of Hirschsprung disease by analyzing acetylcholinesterase staining using artificial intelligence.

Journal of pediatric gastroenterology and nutrition
OBJECTIVES: Classical Hirschsprung disease (HD) is defined by the absence of ganglion cells in the rectosigmoid colon. The diagnosis is made from rectal biopsy, which reveals the aganglionosis and the presence of cholinergic hyperinnervation. However...

Sequential Contrastive and Deep Learning Models to Identify Selective Butyrylcholinesterase Inhibitors.

Journal of chemical information and modeling
Butyrylcholinesterase (BChE) is a target of interest in late-stage Alzheimer's Disease (AD) where selective BChE inhibitors (BIs) may offer symptomatic treatment without the harsh side effects of acetylcholinesterase (AChE) inhibitors. In this study,...

A practical guide to machine-learning scoring for structure-based virtual screening.

Nature protocols
Structure-based virtual screening (SBVS) via docking has been used to discover active molecules for a range of therapeutic targets. Chemical and protein data sets that contain integrated bioactivity information have increased both in number and in si...

Cheminformatics and Machine Learning Approaches to Assess Aquatic Toxicity Profiles of Fullerene Derivatives.

International journal of molecular sciences
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...

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

Molecules (Basel, Switzerland)
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...

A pendant droplet-based sensor for the detection of acetylcholinesterase and its inhibitors.

Chemical communications (Cambridge, England)
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
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...

Machine learning-based modeling to predict inhibitors of acetylcholinesterase.

Molecular diversity
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...

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
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...