AIMC Topic: alpha-Synuclein

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Deep-Learning Prediction of Protein Secondary Structure from Circular Dichroism Spectrum Using Three-Layer Image Recognition.

Analytical chemistry
In this study, we developed an image-recognition-based deep-learning method for accurately predicting the DSSP (define secondary structures of proteins) parameters from a circular dichroism (CD) spectrum. Focusing on the inherently high image-recogni...

A machine learning protocol for predicting structural distributions of amyloid-forming proteins from 2D IR spectra.

Proceedings of the National Academy of Sciences of the United States of America
Protein misfolding plays a central role in diseases such as Alzheimer's disease, Parkinson's disease, type 2 diabetes, and transthyretin amyloidosis (ATTR), often driven by specific aggregation-prone segments such as A and A of amyloid-42 (A42), -Syn...

A comprehensive application of FiveFold for conformation ensemble-based protein structure prediction.

Scientific reports
The emergence of artificial intelligence in protein structure prediction has significantly advanced our understanding of protein folding. Yet, challenges remain in accurately modeling intrinsically disordered proteins (IDPs) and capturing conformatio...

Molecular Insights into α-Synuclein Fibrillation: A Raman Spectroscopy and Machine Learning Approach.

ACS chemical neuroscience
The aggregation of α-synuclein is crucial to the development of Lewy body diseases, including Parkinson's disease and dementia with Lewy bodies. The aggregation pathway of α-synuclein typically involves a defined sequence of nucleation, elongation, a...

An integrated machine learning approach delineates an entropic expansion mechanism for the binding of a small molecule to α-synuclein.

eLife
The mis-folding and aggregation of intrinsically disordered proteins (IDPs) such as α-synuclein (αS) underlie the pathogenesis of various neurodegenerative disorders. However, targeting αS with small molecules faces challenges due to the lack of defi...

Discovery of potent inhibitors of α-synuclein aggregation using structure-based iterative learning.

Nature chemical biology
Machine learning methods hold the promise to reduce the costs and the failure rates of conventional drug discovery pipelines. This issue is especially pressing for neurodegenerative diseases, where the development of disease-modifying drugs has been ...

Artificial intelligence-driven drug repositioning uncovers efavirenz as a modulator of α-synuclein propagation: Implications in Parkinson's disease.

Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie
Parkinson's disease (PD) is a complex neurodegenerative disorder with an unclear etiology. Despite significant research efforts, developing disease-modifying treatments for PD remains a major unmet medical need. Notably, drug repositioning is becomin...

Deep Learning-Assisted Single-Molecule Detection of Protein Post-translational Modifications with a Biological Nanopore.

ACS nano
Protein post-translational modifications (PTMs) play a crucial role in countless biological processes, profoundly modulating protein properties on both spatial and temporal scales. Protein PTMs have also emerged as reliable biomarkers for several dis...

TFEB/LAMP2 contributes to PM-induced autophagy-lysosome dysfunction and alpha-synuclein dysregulation in astrocytes.

Journal of environmental sciences (China)
Atmospheric particulate matter (PM) exacerbates the risk factor for Alzheimer's and Parkinson's diseases (PD) by promoting the alpha-synuclein (α-syn) pathology in the brain. However, the molecular mechanisms of astrocytes involvement in α-syn pathol...

Probing the molecular mechanisms of α-synuclein inhibitors unveils promising natural candidates through machine-learning QSAR, pharmacophore modeling, and molecular dynamics simulations.

Molecular diversity
Parkinson's disease is characterized by a multifactorial nature that is linked to different pathways. Among them, the abnormal deposition and accumulation of α-synuclein fibrils is considered a neuropathological hallmark of Parkinson's disease. Sever...