Next Article in Journal
Effect on White Grape Must of Multiflora Bee Pollen Addition during the Alcoholic Fermentation Process
Next Article in Special Issue
Targeting Dynamical Binding Processes in the Design of Non-Antibiotic Anti-Adhesives by Molecular Simulation—The Example of FimH
Previous Article in Journal
Photo-Oxidation of Bisphenol A in Aqueous Solutions at Near Neutral pH by a Fe(III)-Carboxylate Complex with Oxalacetic Acid as a Benign Molecule
Previous Article in Special Issue
Discovery of Potential Inhibitors of Squalene Synthase from Traditional Chinese Medicine Based on Virtual Screening and In Vitro Evaluation of Lipid-Lowering Effect
Article Menu
Issue 6 (June) cover image

Export Article

Open AccessFeature PaperArticle
Molecules 2018, 23(6), 1320; https://doi.org/10.3390/molecules23061320

Computational Insight into the Effect of Natural Compounds on the Destabilization of Preformed Amyloid-β(1–40) Fibrils

Department of Chemical and Geological Sciences, University of Modena and Reggio Emilia, Via G. Campi 103, 41125 Modena, Italy
*
Authors to whom correspondence should be addressed.
Academic Editors: Rebecca Wade and Outi Salo-Ahen
Received: 11 May 2018 / Revised: 28 May 2018 / Accepted: 29 May 2018 / Published: 31 May 2018
(This article belongs to the Special Issue Molecular Modeling in Drug Design)
Full-Text   |   PDF [4685 KB, uploaded 31 May 2018]   |  

Abstract

One of the principal hallmarks of Alzheimer’s disease (AD) is related to the aggregation of amyloid-β fibrils in an insoluble form in the brain, also known as amyloidosis. Therefore, a prominent therapeutic strategy against AD consists of either blocking the amyloid aggregation and/or destroying the already formed aggregates. Natural products have shown significant therapeutic potential as amyloid inhibitors from in vitro studies as well as in vivo animal tests. In this study, the interaction of five natural biophenols (curcumin, dopamine, (-)-epigallocatechin-3-gallate, quercetin, and rosmarinic acid) with amyloid-β(1–40) fibrils has been studied through computational simulations. The results allowed the identification and characterization of the different binding modalities of each compounds and their consequences on fibril dynamics and aggregation. It emerges that the lateral aggregation of the fibrils is strongly influenced by the intercalation of the ligands, which modulates the double-layered structure stability. View Full-Text
Keywords: molecular dynamics simulation; biophenols; natural compounds; amyloid fibrils; Alzheimer’s disease; ligand–protofiber interactions molecular dynamics simulation; biophenols; natural compounds; amyloid fibrils; Alzheimer’s disease; ligand–protofiber interactions
Figures

Graphical abstract

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

Supplementary material

SciFeed

Share & Cite This Article

MDPI and ACS Style

Tavanti, F.; Pedone, A.; Menziani, M.C. Computational Insight into the Effect of Natural Compounds on the Destabilization of Preformed Amyloid-β(1–40) Fibrils. Molecules 2018, 23, 1320.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top