[HTML][HTML] Unlocking novel therapies: cyclic peptide design for amyloidogenic targets through synergies of experiments, simulations, and machine learning

D de Raffele, IM Ilie - Chemical Communications, 2024 - pubs.rsc.org
Existing therapies for neurodegenerative diseases like Parkinson's and Alzheimer's address
only their symptoms and do not prevent disease onset. Common therapeutic agents, such as …

Dissecting the molecular mechanisms of the co-aggregation of Aβ40 and Aβ42 peptides: a REMD simulation study

X Li, Z Yang, Y Chen, S Zhang, G Wei… - The Journal of Physical …, 2023 - ACS Publications
The aggregation of amyloid-β protein (Aβ) into oligomers and amyloid fibrils is closely
related to Alzheimer's disease (AD). Aβ40 and Aβ42, as two most prominent isoforms of Aβ …

Near-infrared fluorescent probes for imaging of amyloid-β at different stages in monitoring Alzheimer's disease

X Zhao, R Zhang, D Hu, M Li, Y Liu, X Xiu, H Jia… - Dyes and …, 2024 - Elsevier
As one of the expensive and heavy illnesses, Alzheimer's disease (AD) has plagued
mankind for a long time. The deposition of amyloid-β (Aβ) plaques in the brain is AD's main …

Pyroglutamate-modified amyloid β (3–42) monomer has more β-sheet content than the amyloid β (1–42) monomer

S Nath, AK Buell, B Barz - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
The aggregation of the amyloid β (Aβ) peptide is a major hallmark of Alzheimer's disease.
This peptide can aggregate into oligomers, proto-fibrils and mature fibrils, which eventually …

Interaction of Therapeutic d-Peptides with Aβ42 Monomers, Thermodynamics, and Binding Analysis

VL Leguizamon Herrera, AK Buell… - ACS chemical …, 2022 - ACS Publications
The aggregation of the amyloid-β (Aβ) peptide is a major hallmark of Alzheimer's disease.
This peptide can aggregate into oligomers, proto-fibrils, and mature fibrils, which eventually …

Impact of Cu (ii) and Al (iii) on the conformational landscape of amyloidβ 1-42

L Roldán-Martín, F Peccati, G Sciortino… - Physical Chemistry …, 2021 - pubs.rsc.org
Metal ions have been found to play an important role in the formation of extracellular β-
amyloid plaques, a major hallmark of Alzheimer's disease. In the present study, the …

Effect of Terahertz Waves on the Structure of the Aβ42 Monomer, Dimer, and Protofibril: Insights from Molecular Dynamics Simulations

C Chen, ZS Yan, YQ Ma, HM Ding - ACS Chemical Neuroscience, 2023 - ACS Publications
Amyloid-β (Aβ) and its assemblies play important roles in the pathogenesis of Alzheimer's
disease (AD). Recent studies conducted by experimental and computational researchers …

Modulation of Aβ42 Aggregation Kinetics and Pathway by Low‐Molecular‐Weight Inhibitors

MT Hutchison, G Bellomo, A Cherepanov… - …, 2023 - Wiley Online Library
The aggregation of amyloid‐β 42 (Aβ42) is directly related to the pathogenesis of
Alzheimer's disease. Here, we have investigated the early stages of the aggregation …

Structure Comparison of Beta Amyloid Peptide Aβ 1–42 Isoforms. Molecular Dynamics Modeling

AP Tolstova, AA Makarov… - Journal of Chemical …, 2024 - ACS Publications
Beta amyloid peptide Aβ 1–42 (Aβ42) has a unique dual role in the human organism, as
both the peptide with an important physiological function and one of the most toxic biological …

Taylor dispersion analysis discloses the impairment of Aβ peptide aggregation by the presence of a fluorescent tag

M Deleanu, JF Hernandez, H Cottet… - Electrophoresis, 2023 - Wiley Online Library
The use of fluorescently tagged amyloid peptides, implicated in Alzheimer's disease, to
study their aggregation at low concentrations is a common method; however, the fluorescent …