Discovery of non-oxime reactivators using an in silico pharmacophore model of reactivators for DFP-inhibited acetylcholinesterase.

@article{Bhattacharjee2015DiscoveryON,
  title={Discovery of non-oxime reactivators using an in silico pharmacophore model of reactivators for DFP-inhibited acetylcholinesterase.},
  author={Apurba K. Bhattacharjee and Elizabeth Marek and Ha Thu Le and Ruthie H. Ratcliffe and James C Demar and Dmitry Pervitsky and Richard K. Gordon},
  journal={European journal of medicinal chemistry},
  year={2015},
  volume={90},
  pages={209-20}
}
Utilizing our previously reported in silico pharmacophore model for reactivation efficacy of oximes, we present here a discovery of twelve new non-oxime reactivators of diisopropylfluorophosphate (DFP)-inhibited acetylcholinesterase (AChE) obtained through virtual screening of an in-house compound database. Rate constant (kr) efficacy values of the non-oximes were found to be within ten-fold of pralidoxime (2-PAM) in an in vitro DFP inhibited eel AChE assay and one of them showed in vivo… CONTINUE READING
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