Interaction Dynamics in Inhibiting the Aggregation of Aβ Peptides by SWCNTs: A Combined Experimental and Coarse-Grained Molecular Dynamic Simulation Study

The aggregation of amyloid-beta peptides (A beta) is considered as the main possible cause of Alzheimer's disease (AD). How to suppress the formation of toxic A beta aggregates has been an intensive concern over the past several decades. Increasing evidence shows that whether carbon nanomaterials can suppress or promote the aggregation depends on their physicochemical properties. However, their interaction dynamics remains elusive as amyloid fibrillation is a complex multistep process. In this paper, we utilized atomic force microscopy (AFM), electrostatic force microscopy (EFM), ThT/fluorescence spectroscopy, and cell viability measurements, combined with coarse-grained molecular dynamic (MD) simulations to study the dynamic interaction of full length A beta with single-walled carbon nanotubes (SWCNT). At the single SWCNTs scale, it is found that the presence of SWCNTs would result in rapid and spontaneous adsorption of A beta(1-40) peptides on their surface and stacking into nonfibrillar aggregates with reduced toxicity, which plays important role in inhibiting the formation of toxic oligomers and mature fibrils. Our results provide new clues for studying the interaction in amyloid/SWCNTs system as well as for seeking amyloidosis inhibitors with carbon nanomaterials.