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Low-energy binding conformations of compounds bound to AChE generated by virtual ligand docking. (A) Compound 7 was observed to occupy the active site with significant scores and adopted a conformation similar to that of galanthamine. (B) Compound 7 had the ability to form key hydrogen bonding interaction with residues Ser125, Tyr133, Glu202, and His447. (C,D) Compounds 2 (C) and 5 (D) were observed to occupy the active site with pretty low scores comparing with that of galanthamine.
