Figure 4
Molecular docking of conjugates C-1 and C-2 to the BChE active site. Dashed lines are showing hydrogen bonds (yellow) and salt bridges (orange). (A) Binding positions of R- (magenta) and S- (cyan) enantiomers of compound C-1b. (B) Overlay of compounds C-1a (peach) and C-1b (magenta) differing by amantadine and memantine fragments. (C) Overlay of compounds C-1b (magenta) and C-2b (yellow) differing by carbazole and tetrahydrocarbazole fragments. A side view comparing to panels A and B, bending of the ligands in the BChE gorge could be seen. As opposite to the Fig. 3, the view is reverse and the catalytic triad is on the background. (D) Overlay of compounds C-2b (yellow) and C-2h (green) differing by presence in the latter fluorine atom in the tetrahydrocarbazole ring, which causes flip of the ring.
