Molecular design of AChE inhibitors

Most common pesticides disrupt the cholinergic synapse by inhibit the acetylcholinesterase (AChE) action; that's why the acetylcholinesterase essay is the battle-horse to evaluated new insecticides. AChE of Electrophorus electricus (eeAChE) has been the enzyme usually used to evaluate in vitro inhibition.

Structure predicted of Acetylcholinesterase of Electrophorus electricus (eeAChE).

Now, we will evaluate in silico plants secondary metabolites and modification of those metabolites to predict the eeAChE inhibition.

Also, correlate the in vitro inhibition to computational simulations to understand the molecular basis of inhibition and kind of inhibition (reversible, irreversible, competitive or noncompetitive).

#AChE #Proteinstructureprediction