Figure 8.

In the Figure, panel (a) shows the optimized geometry assumed by the NS/8 PX drug molecules system at the end of the MD run displaying two types of interactions with hydrophobic cavities (see the yellow arrows) and six PX molecules interacting on the external surface of the NS. The NS is in green for clarity and the PX molecules are colored by atoms according to the color codes in Figure 3. Panel (b) shows the solvent-accessible surface area without the PX molecules for clarity (see the color codes in Figure 5).