Figure 9. Docked models of dual inhibitor (compound 19).

(a) Docking model of compound 19 in CCR2 is shown in transparent surface. Salt bridge interaction of tertiary nitrogen with Glu291 is shown by dotted magenta lines, whereas hydrogen bond interaction of ligand-fluorine with Arg206 is shown by dotted cyan line. Side chains of interacting residues of CCR2 are shown in cap stick (cyan color), while ligand is shown in cap-stick with green color for carbon. (b) Binding mode of compound 19 in CCR5 cavity. Salt bridge interaction of tertiary nitrogen with Glu283 is shown by dotted magenta lines, whereas hydrogen bond interaction of pyridine nitrogen with Tyr108 is shown by dotted cyan line. Side chains of interacting residues of CCR5 are shown in cap stick (green color), while ligand is shown in cap-stick with cyan color for carbon. Trifluoromethyl group of ligand was docked into the hydrophobic cavity.