Rational design of alkylene-linked bis-pyridiniumaldoximes as improved acetylcholinesterase reactivators

Chem Biol. 2003 Jun;10(6):491-502. doi: 10.1016/s1074-5521(03)00126-1.

Abstract

To improve the potency of 2-pralidoxime (2-PAM) for treating organophosphate poisoning, we dimerized 2-PAM and its analogs according to Wilson's pioneering work and the 3D structure of human acetylcholinesterase (hAChE) inactivated by isoflurophate. 1,7-Heptylene-bis-N,N'-syn-2-pyridiniumaldoxime, the most potent of the alkylene-linked dimeric reactivators, was readily synthesized using bistriflate and is 100 times more potent than 2-PAM in reactivating hAChE poisoned by isoflurophate. Experimental and computational studies confirm that 2-PAM in its biologically active form adopts the syn-I configuration. Further, they suggest that the improved performance of dimeric oximes is conferred by two-site binding with one oxime pointing toward the diisopropyl ester at the catalytic site of hAChE and the other anchored at the peripheral site. This type of binding may induce a conformational change in the acyl pocket loop which modulates the catalytic site via a domino effect.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.
  • Research Support, U.S. Gov't, P.H.S.

MeSH terms

  • Acetylcholinesterase / chemistry*
  • Acetylcholinesterase / metabolism
  • Alkenes / chemical synthesis*
  • Binding Sites
  • Cholinesterase Reactivators / chemical synthesis*
  • Computer Simulation
  • Dimerization
  • Drug Design*
  • Humans
  • Models, Molecular
  • Molecular Conformation
  • Pralidoxime Compounds / chemical synthesis*
  • Structure-Activity Relationship

Substances

  • Alkenes
  • Cholinesterase Reactivators
  • Pralidoxime Compounds
  • Acetylcholinesterase

Associated data

  • PDB/1B41A
  • PDB/1JGA
  • PDB/1JGB