Figure 2.

Representative snapshots of the three different mechanisms of action of selected natural compounds: interchain destabilization, pocket distortion and pocket stabilization. For each mechanism the (A) starting configurations after the docking protocol and the (B) final structures after 150 ns of molecular dynamics (MD) simulation are shown. The ligands are represented in red, while the amyloid fibrils and their residues within 0.35 nm from the ligand are represented in grey and yellow, respectively.