Figure 5.

Predicted binding mode and predicted intermolecular interactions of the selected major compounds obtained from H. lugubris extract and the residues of human butyrylcholinesterase (hBuChE) catalytic site. Yellow dotted lines indicate hydrogen bond interactions, cyan dotted lines represent π–π interactions, magenta dotted lines represent T-shaped interactions, blue dotted lines represent π–cation interactions, and red dotted lines represent salt bridges. (A) Usnic acid in the catalytic site; (B) barbatolic acid in the catalytic site; (C) 5,7-dihidroxy-6-methylphthalide in in the catalytic site; (D) atranol in the catalytic site.