fig4

Figure 4. Docking studies on compounds (Cpd) that have pyridine with propargyl ether substituents (Cpd2, Cpd3, Cpd5 and Cpd6). Figures (A), (B), (C) and (D) show the binding modes of compounds 2, 3, 5 and 6, respectively with the active site of P450 2A6. Figure E depicts the ligand interactions of compound 6 with the active site residues.