Docking of the de novo compounds back to the receptor provides insights to modifications that can be made to modulate or enhance molecular properties and also highlights important protein-ligand interactions. When docked into the N1 protein binding site, Xylopine_2 interacts with Asp151 via a protonated amino group and has pi and hydrogen bond (H-bond) interactions with Trp179 and Glu228, respectively ( Figure 3A ). Rosmaricine_14 ( Figure 3B ) and Rosmaricine_15 ( Figure 3C ), have interactions with Asp151 and Arg293 via the carbonyl group and Glu228 through the 2-aminopyridinium group.