Fig. 4: MD results for the binding of 3 with Aβ protein.
From: A one-two punch targeting reactive oxygen species and fibril for rescuing Alzheimer’s disease
a 3 bound to the surface structure of Aβ42 protein via 16 residues of 5KK3 that are close to 3. b Van der Waals force and hydrogen bonds interactions between 3 and Aβ protein. c T-shaped π–π stacking interactions between 3 and Aβ protein. d Top view of the 16 active-site residues. e Binding groups analysis of 3. f TEM images of fibril (25 μM) incubated with 3 and 6 molecules (25 μM). The TEM images were representative data from three independent experiments.
