The docking and molecular dynamics simulation approach to probing binding of dichlorvos and chlorfenvinphos to Acetylcholinesterase

Acetylcholinesterase (AChE) is one of many important enzymes needed for the properfunctioning of the nervous systems of humans, other vertebrates, and insects. Certainchemical classes of pesticides, such as organophosphates and carbamates work againstundesirable bugs by interfering with, or 'inhibiting' cholinesterase [1]. Dichlorvos andchlorfenvinphos are two organophosphates which are widely used in many countries asinsecticides. In the present work, interactions between dichlorvos and chlorfenvinphos withAChE were investigated by the molecular docking method and Molecular dynamics (MD)simulation.