Title : Molecular modeling and in vitro reactivation study between the oxime BI-6 and acetylcholinesterase inhibited by different nerve agents.

Pub. Date : 2015 Sep

PMID : 25407587






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1 Here, we have applied a methodology involving theoretical docking and Quantum Mechanics/Molecular Mechanics, using the softwares Molegro( ) and Spartan( ), to evaluate the kinetic constants of reactivation and the interactions of the oxime BI-6 with AChE inhibited by different organophosphorus compounds in comparison to in vitro data. organophosphorus acetylcholinesterase (Cartwright blood group) Homo sapiens