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Synthesis of Four Chalcone Derivatives Bearing Heterocylic Moieties as New AChE Inhibitors by Docking Simulation

Omar J. Mohammed, Mahdi F. Radi, Ahmed Mutanabbi Abdula, Balqiz W. Al-Ahdami, Wafaa F. Rodhan and Hanan G. Shaaban

In our attempt to discover new skeleton of Acetylcholinesterase (AChE) inhibitors, docking study of our chalcone data base against the binding pocket of enzyme was achieved. Auto Dock 4.2 program, the effective tool for docking simulation was used to exploring the binding affinity of docked derivatives towards AChE active site. Four hits that exhibit high scoring affinity within the binding pocket of enzyme, comparing with rivastigmine as standard were synthesized and in vitro tested against human AChE using modified Ellmann's method.