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The Role of the Oximes HI-6 and HS-6 Inside Human Acetylcholinesterase Inhibited With Nerve Agents: A Computational Study

The Role of the Oximes HI-6 and HS-6 Inside Human Acetylcholinesterase Inhibited With Nerve Agents: A Computational Study

Teobaldo Cuya, Arlan da Silva Gonçalves, Jorge Alberto Valle da Silva, Teodorico C Ramalho, Kamil Kuca, Tanos C C França

J Biomol Struct Dyn. 2018 Oct;36(13):3444-3452.

PMID: 29019446

Abstract:

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.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP34433313	HI-6		34433-31-3	Price

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