Potential alternatives to current cholinesterase inhibitors: an <i>in silico</i> drug repurposing approach

Acetylcholinesterase/Butyrylcholinesterase inhibitors are considered an effective method for treating Alzheimer’s disease (AD). In this current work, we have computationally analyzed 11 new small molecule drugs used in various neurological diseases and Donepezil, a known inhibitor of acetylcholinesterase, as positive control. We investigated these possible fundamental interactions with acetylcholinesterase butyrylcholinesterase both critical the pathophysiology disease. selected FDA approved compounds repurposing enzymes novel therapeutic option top two molecules each protein their binding energies, interactions, most commonly drug AD treatment. Molecular simulation dynamics studies 2 case free energy analysis helped us reach further conclusions about best repurposing. Brexipirazole Deutetrabenazine produce encouraging results inhibitors, respectively.