Simulation study of solvent effect on competitive degradation of aggregation of homo- and hetero- amyloid-β dimers DOI
Hamed Zahraee, Seyed Shahriar Arab,

Elahe Parvaee

et al.

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: unknown, P. 126658 - 126658

Published: Dec. 1, 2024

Language: Английский

Investigation of self-assembly mechanism of gluten protein amyloid fibrils and molecular characterization of structure units DOI
Yulin Feng, Li Ren, Huijuan Zhang

et al.

Food Chemistry, Journal Year: 2025, Volume and Issue: 479, P. 143637 - 143637

Published: Feb. 28, 2025

Language: Английский

Citations

1
Therapeutic Advantages of Nanoparticle-Impregnated Lysozyme Conjugates toward Amyloid-β Fibrillation and Antimicrobial Activity DOI

Jahnabi Upadhyaya,

Imocha Rajkumar Singh, Bishal Pun

et al.

The Journal of Physical Chemistry B, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 15, 2025

The interaction of protein with nanoparticles (NPs) varying shape and/or size boosts our understanding on their bioreactivity and establishes a comprehensive database for use in medicine, diagnosis, therapeutic applications. present study explores the between lysozyme (LYZ) different NPs like graphene oxide (GO) zinc (ZnO) having various shapes (spherical, 's', rod-shaped, 'r') sizes, focusing binding dynamics subsequent effects both fibrillation antimicrobial properties. Typically, GO is considered promising medium due to its apparent inhibition prolonged lag phase LYZ fibrillation. However, results showed that spherical ZnO (sZnO) offer superior efficacy modulating an extended time about 158.70 h, further emphasizing importance detailed investigation nanomaterial characteristics fibril formation kinetics beyond initial observations. experimental findings confirmed strong correlation affinity native effective denaturation, ultimately preventing formation. Interestingly, nanoconjugates intriguing bactericidal effects, as through agar plate assay SEM imaging, over protein. Overall, this shows appropriate bionanomaterials can exhibit multifunctional properties, which paves way deeper NP characteristics, benefiting wide array research.

Language: Английский

Citations

0
Revealing the mechanism of two rimantadine derivatives inhibiting Aβ aggregation and destabilizing Aβ protofibrils by molecular dynamics simulation DOI
Jiaxing Zhang, Y. Richard Yang,

Chengyu Zhang

et al.

Colloids and Surfaces B Biointerfaces, Journal Year: 2025, Volume and Issue: unknown, P. 114538 - 114538

Published: Jan. 1, 2025

Language: Английский

Citations

0
Evaluation of the Inhibitory Potential of Platinum(II) Curcumin Complex on Aβ (1–42) Peptide Aggregation: Insights from Simulation at 310 K DOI Open Access

Zeinab Rohani Sarvestani,

Majid Hashemi, Mohammad Hadi Ghatee

et al.

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(13)

Published: March 28, 2025

Abstract Aberrant protein folding and amyloid aggregation is known as the main mechanism of fibrillation in amyloidosis diseases such Alzheimer's disease. In this study, using computational techniques, we investigated inhibitory effects a platinum(II) curcumin complex on Aβ aggregation. Docking calculations showed that better binder to oligomer than itself. The molecular dynamics (MD) simulation was conducted evaluate possibility destabilization effect oligomers. diversion RMSD, RMSF, MSD, potential energy, SASA trends indicate fibril instability presence complex. notable decline number hydrogen bonds, salt bridges, β‐sheet content results conformational changes structure reduction its neurotoxicity. We believe our could help elucidate mechanisms antiaggregation provide ground base for experimental research compound.

Language: Английский

Citations

0
Complex non‐Markovian dynamics and the dual role of astrocytes in Alzheimer’s disease development and propagation DOI Open Access
Swadesh Pal, Roderick Melnik

Quantitative Biology, Journal Year: 2025, Volume and Issue: 13(3)

Published: April 14, 2025

Language: Английский

Citations

0
From experimental studies to computational approaches: recent trends in designing novel therapeutics for amyloidogenesis DOI
Pooja Ghosh, Aritra Kundu, Debabani Ganguly

et al.

Journal of Materials Chemistry B, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 12, 2024

This review highlights the integration of various experimental and computational methods to control amyloid aggregation process. We believe that this article will help researchers develop novel therapeutic influence protein aggregation.

Language: Английский

Citations

2
Survey of the Aβ-peptide structural diversity: molecular dynamics approaches DOI
Anna P. Tolstova, Alexei A. Adzhubei, Maria A. Strelkova

et al.

Biophysical Reviews, Journal Year: 2024, Volume and Issue: 16(6), P. 701 - 722

Published: Nov. 20, 2024

Language: Английский

Citations

1
Can local heating and molecular crowders disintegrate amyloid aggregates? DOI Creative Commons

Naresh Kumar,

Prabir Khatua,

Sudipta Kumar Sinha

et al.

Chemical Science, Journal Year: 2024, Volume and Issue: 15(16), P. 6095 - 6105

Published: Jan. 1, 2024

The present study employs a blend of molecular dynamics simulations and theoretical model to explore the potential disintegration mechanism matured Aβ octamer, aiming offer strategy combat Alzheimer's disease.

Language: Английский

Citations

0
Summary and outlook DOI
Reinhard Schweitzer‐Stenner

Elsevier eBooks, Journal Year: 2024, Volume and Issue: unknown, P. 303 - 304

Published: Oct. 1, 2024

Language: Английский

Citations

0
Protein and peptide self-assembly DOI
Reinhard Schweitzer‐Stenner

Elsevier eBooks, Journal Year: 2024, Volume and Issue: unknown, P. 253 - 301

Published: Oct. 1, 2024

Language: Английский

Citations

0