Figure 8.

The best predicted pose from the molecular docking simulation for PFFA (green stick) binding to bovine insulin (A). The MD trajectories for PFFA bound to bovine insulin at 15 ns of the MD simulation (B). Water molecules are not shown in the 3D view for clarity. Hydrogen bonds, pi-donor hydrogen bonds, and pi-amide stacked interactions are shown as green, pale green, and pink dashed lines, respectively. Water molecules are labeled “SOL” in the 2D view. Minimum distances (nm) between the glycation site residues in the bovine insulin and PFFA during 15 ns MD simulations (C).