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New  N ‐allyl/propargyl 4‐substituted 1,2,3,4‐tetrahydroquinolines derivatives were efficiently synthesized using acid‐catalyzed three components cationic imino Diels–Alder reaction (70–95%). All compounds were tested  in vitro  as dual acetylcholinesterase and butyryl‐cholinesterase inhibitors and their potential binding modes, and affinity, were predicted by molecular docking and binding free energy calculations (∆G) respectively. The compound  4af  ( IC  50  = 72  μ  m ) presented the most effective inhibition against acetylcholinesterase despite its poor selectivity ( SI  = 2), while the best inhibitory activity on butyryl‐cholinesterase was exhibited by compound  4ae  ( IC  50  = 25.58  μ  m ) with considerable selectivity ( SI  = 0.15). Molecular docking studies indicated that the most active compounds fit in the reported acetylcholinesterase and butyryl‐cholinesterase active sites. Moreover, our computational data indicated a high correlation between the calculated ∆ G  and the experimental activity values in both targets.

chemical biology and drug design

Novel  N ‐allyl/propargyl tetrahydroquinolines: Synthesis via Three‐component Cationic Imino Diels–Alder Reaction, Binding Prediction, and Evaluation as Cholinesterase Inhibitors