Synthesis and Biological Evaluation of Novel Jatrorrhizine Derivatives with Amino Groups Linked at the 3-Position as Inhibitors of Acetylcholinesterase

Figure 2

Docking models of the compound-enzyme complex. (a) Stereoviews looking down the gorge of TcAChE binding with 3g; (b) representation of compound 3g docked into the binding site of AChE highlighting the protein residues that form the main interactions with the inhibitor. Hydrogen-bonding interaction between ligand and residues Tyr133 and Glu202 is shown with the green line. The residues of TcAChE involved in hydrogen-bonding and hydrophobic interactions with molecule 3g were analyzed using Chimera 1.9 [13] and Ligplot⁺ [14].

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