The oximes 4-carbamoyl-1-[({2-[(E)-(hydroxyimino) methyl] pyridinium-1-yl} methoxy) methyl] pyridinium (known as HI-6) and 3-carbamoyl-1-[({2-[(E)-(hydroxyimino) methyl] pyridinium-1-yl} methoxy) methyl] pyridinium (known as HS-6) are isomers differing from each other only by the position of the carbamoyl group on the pyridine ring. However, this slight difference was verified to be responsible for big differences in the percentual of reactivation of acetylcholinesterase (AChE) inhibited by the nerve agents tabun, sarin, cyclosarin, and VX. In order to try to find out the reason for this, a computational study involving molecular docking, molecular dynamics, and binding energies calculations, was performed on the binding modes of HI-6 and HS-6 on human AChE (HssAChE) inhibited by those nerve agents.

b Federal Institute of Education Science and Technology of Espirito Santo Unit Vila Velha Vila Velha Espírito Santo Brazil

c Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense Military Institute of Engineering Rio de Janeiro Brazil

c Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense Military Institute of Engineering Rio de Janeiro Brazil d Laboratory of Molecular Modeling Department of Chemistry Federal University of Lavras Lavras Minas Gerais Brazil

c Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense Military Institute of Engineering Rio de Janeiro Brazil f Center for Basic and Applied Research Faculty of Informatics and Management University of Hradec Králové Hradec Králové Czech Republic

e Faculty of Science Department of Chemistry University of Hradec Králové Hradec Králové Czech Republic

Faculty of Technology University of the State of Rio de Janeiro Resende Rio de Janeiro Brazil

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