title: Reactivation steps by 2-PAM of tabun-inhibited human acetylcholinesterase: reducing the computational cost in hybrid QM/MM methods.
abstract: The present work describes a simple integrated Quantum Mechanics/Molecular Mechanics method developed to study the reactivation steps by pralidoxime (2-PAM) of acetylcholinesterase (AChE) inhibited by the neurotoxic agent Tabun. The method was tested on an AChE model and showed to be able to corroborate most of the results obtained before, through a more complex and time-consuming methodology, proving to be suitable to this kind of mechanistic study at a lower computational cost.
authors.affiliation: a Department of Chemistry , Federal Institute of Education Science and Technology (IFES) , Unit Vila Velha/ES , Brazil .
authors.forename: Arlan
authors.initials: A
authors.lastname: da Silva Gonçalves
authors.forename: Tanos Celmar Costa
authors.initials: TC
authors.lastname: França
authors.forename: Melissa Soares
authors.initials: MS
authors.lastname: Caetano
authors.forename: Teodorico Castro
authors.initials: TC
authors.lastname: Ramalho
mesh_terms: D000110:Acetylcholinesterase / Q000737:chemistry / Q000378:metabolism*; D002800:Cholinesterase Inhibitors / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D002801:Cholinesterase Reactivators / Q000737:chemistry / Q000494:pharmacology*; D006801:Humans; D062105:Molecular Docking Simulation; D010755:Organophosphates / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000494:pharmacology; D011220:Pralidoxime Compounds / Q000737:chemistry / Q000494:pharmacology*
chemical_list: D002800:Cholinesterase Inhibitors; D002801:Cholinesterase Reactivators; D010755:Organophosphates; D011220:Pralidoxime Compounds; D000110:Acetylcholinesterase; C028797:pralidoxime; C009374:tabun