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Understanding the role of carbamate reactivity in fatty acid amide hydrolase inhibition by QM/MM mechanistic modelling.

  • Author(s): Lodola, Alessio
  • Capoferri, Luigi
  • Rivara, Silvia
  • Chudyk, Ewa
  • Sirirak, Jitnapa
  • Dyguda-Kazimierowicz, Edyta
  • Andrzej Sokalski, W
  • Mileni, Mauro
  • Tarzia, Giorgio
  • Piomelli, Daniele
  • Mor, Marco
  • Mulholland, Adrian J
  • et al.
Abstract

QM/MM modelling of FAAH inactivation by O-biphenyl-3-yl carbamates identifies the deprotonation of Ser241 as the key reaction step, explaining why FAAH is insensitive to the electron-donor effect of conjugated substituents; this may aid design of new inhibitors with improved selectivity and in vivo potency.

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