Disclosing the Interaction of Gold Nanoparticles with Aβ(1–40) Monomers through Replica Exchange Molecular Dynamics Simulations

International Journal of Molecular Sciences

卷:22

Francesco Tavanti¹  Alfonso Pedone²  MariaCristina Menziani² 

[1] CNR-NANO Research Center, Via Campi 213/a, 41125 Modena, Italy;

[2] Department of Chemical and Geological Sciences, University of Modena and Reggio Emilia, Via Campi 103, 41125 Modena, Italy;

关键词: gold nanoparticle;    computational simulation;    amyloid;    Alzheimer’s;    molecular dynamics;   

DOI  :  10.3390/ijms22010026

来源: DOAJ

【 摘 要 】

Amyloid-β aggregation is one of the principal causes of amyloidogenic diseases that lead to the loss of neuronal cells and to cognitive impairments. The use of gold nanoparticles treating amyloidogenic diseases is a promising approach, because the chemistry of the gold surface can be tuned in order to have a specific binding, obtaining effective tools to control the aggregation. In this paper, we show, by means of Replica Exchange Solute Tempering Molecular Simulations, how electrostatic interactions drive the absorption of Amyloid-β monomers onto citrates-capped gold nanoparticles. Importantly, upon binding, amyloid monomers show a reduced propensity in forming β-sheets secondary structures that are characteristics of mature amyloid fibrils.

【 授权许可】

Unknown