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.
Publication types
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Research Support, Non-U.S. Gov't
MeSH terms
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Acetylcholinesterase / chemistry
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Acetylcholinesterase / metabolism*
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Cholinesterase Inhibitors / chemistry
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Cholinesterase Inhibitors / metabolism
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Cholinesterase Inhibitors / pharmacology*
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Cholinesterase Reactivators / chemistry
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Cholinesterase Reactivators / pharmacology*
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Humans
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Molecular Docking Simulation
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Organophosphates / antagonists & inhibitors*
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Organophosphates / chemistry
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Organophosphates / pharmacology
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Pralidoxime Compounds / chemistry
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Pralidoxime Compounds / pharmacology*
Substances
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Cholinesterase Inhibitors
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Cholinesterase Reactivators
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Organophosphates
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Pralidoxime Compounds
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Acetylcholinesterase
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pralidoxime
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tabun