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<p>Three new isatin–pyridine-2-oxime hybrids (AM01–03) were synthesized and experimentally evaluated as reactivators of acetylcholinesterase (AChE) inhibited by a surrogate of the nerve agent A-242, in comparison with their 4-oxime isomers previously reported by our research group. Furthermore, the interactions of these molecules within the AChE/A-242 complex were assessed through docking and molecular dynamics (MD) simulations. Our results show that the 2-oxime isomers, unlike their 4-oxime analogues, can reactivate AChE inhibited by the A-242 surrogate at 100 µM and are even capable of outperforming the commercial reactivator HI-6. These findings suggest that isatin–oxime hybrids may exhibit a specific biological activity—similar to that observed for obidoxime and trimedoxime—in the reactivation of AChE inhibited by A-242.</p>

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Isatin–pyridine oxime hybrids as potential reactivators of A-242-inhibited acetylcholinesterase

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年5月22日

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  • Amanda M. V. Pinto,
  • Dipanjan Bhattacharyya,
  • Munique C. J. da Silva,
  • Daniel A. S. Kitagawa,
  • Marcelo C. dos Santos,
  • Samir F. de A. Cavalcante,
  • Salim T. Islam,
  • Steven R. LaPlante,
  • Pat Forgione,
  • Joyce S. F. Diz,
  • Tanos C. C. França

摘要

Three new isatin–pyridine-2-oxime hybrids (AM01–03) were synthesized and experimentally evaluated as reactivators of acetylcholinesterase (AChE) inhibited by a surrogate of the nerve agent A-242, in comparison with their 4-oxime isomers previously reported by our research group. Furthermore, the interactions of these molecules within the AChE/A-242 complex were assessed through docking and molecular dynamics (MD) simulations. Our results show that the 2-oxime isomers, unlike their 4-oxime analogues, can reactivate AChE inhibited by the A-242 surrogate at 100 µM and are even capable of outperforming the commercial reactivator HI-6. These findings suggest that isatin–oxime hybrids may exhibit a specific biological activity—similar to that observed for obidoxime and trimedoxime—in the reactivation of AChE inhibited by A-242.