AIMC Topic: Acetylcholinesterase

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Artificial intelligence-assisted optimization of extraction enhances the biological activity of Phylloporia ribis.

Scientific reports
This research focuses on enhancing the extraction efficiency of Phylloporia ribis and assessing its biological functions. Key parameters including extraction temperature, duration, and ethanol-to-water ratio were optimized through both Response Surfa...

Machine Learning-Assisted Fe-N-C Single-Atom Nanozyme Rapid Screening Platform for Acetylcholinesterase Inhibitors.

Analytical chemistry
Traditional screening methods for acetylcholinesterase inhibitors (AChEIs) encounter significant challenges due to two primary factors: subjective errors in colorimetric analysis and reliance on laboratory instruments. To overcome these limitations, ...

Machine-Learning-Assisted CRISPR/Cas12a Biosensors for Monitoring Organophosphorus Pesticide Degradation.

Analytical chemistry
Owing to the severe environmental and health issues posed by organophosphorus pesticides (OPs), a dual-enzyme cascade biosensing platform based on manganese dioxide (MnO) and CRISPR/Cas12a was developed in this study. Smartphones were innovatively in...

ML-based prediction to experimental validation: Development of dihydroquinazoline based multi-potent ligands as anti-Alzheimer's agents.

Computers in biology and medicine
Alzheimer's disease (AD) is a multifactorial neurological disorder accounting for the cognitive decline in the patients. The disease is linked to numerous pathological factors including hyperactivation of acetylcholinesterase (AChE) and monoamine oxi...

Discovery of Novel Anti-Acetylcholinesterase Peptides Using a Machine Learning and Molecular Docking Approach.

Drug design, development and therapy
OBJECTIVE: Alzheimer's disease poses a significant threat to human health. Currenttherapeutic medicines, while alleviate symptoms, fail to reverse the disease progression or reduce its harmful effects, and exhibit toxicity and side effects such as ga...

Bioactivity of Juglans regia kernel extracts optimized using response surface method and artificial neural Network-Genetic algorithm integration.

Scientific reports
In this study, the biological activities of the extracts obtained under optimum extraction conditions of the kernel part of Juglans regia L. were determined. Two different methods, Response Surface Method (RSM) and Artificial Neural Network-Genetic A...

Dual inhibition of AChE and MAO-B in Alzheimer's disease: machine learning approaches and model interpretations.

Molecular diversity
Alzheimer's disease (AD) is one of the most prevalent neurodegenerative diseases. Given the multifactorial pathophysiology of AD, monotargeted agents can only alleviate symptoms but not cure AD. Acetylcholinesterase (AChE) and Monoamine oxidase B (MA...

Natural compounds for Alzheimer's prevention and treatment: Integrating SELFormer-based computational screening with experimental validation.

Computers in biology and medicine
BACKGROUND: This study aimed to develop and apply a novel computational pipeline combining SELFormer, a transformer architecture-based chemical language model, with advanced deep learning techniques to predict natural compounds (NCs) with potential i...

Identifying Organic Chemicals with Acetylcholinesterase Inhibition in Nationwide Estuarine Waters by Machine Learning-Assisted Mass Spectrometric Screening.

Environmental science & technology
Neurotoxicity is frequently observed in the global aquatic environment, threatening aquatic ecosystems and human health. However, a very limited proportion of neurotoxic effects (∼1%) has been explained by known chemicals of concern. Here, we integra...

Estimating AChE inhibitors from MCE database by machine learning and atomistic calculations.

Journal of molecular graphics & modelling
Acetylcholinesterase (AChE) is one of the most successful targets for the treatment of Alzheimer's disease (AD). Inhibition of AChE can result in preventing AD. In this context, the machine-learning (ML) model, molecular docking, and molecular dynami...