Docking and quantum mechanic studies on cholinesterases and their inhibitors

Docking studies and density functional theory (DFT) calculations were made for 88 N-aryl derivatives and for some acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) residues. Based on this information, some compounds were synthesized and tested kinetically in vitro as AChE inhibitors. Finally, some chemical properties of the N-aryl derivatives were calculated: partition coefficient (π) and molecular electrostatic potentials (MESPs)...