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QM/MM modelling of oleamide hydrolysis in fatty acid amide hydrolase (FAAH) reveals a new mechanism of nucleophile activation.

  • Author(s): Lodola, Alessio
  • Mor, Marco
  • Hermann, Johannes C
  • Tarzia, Giorgio
  • Piomelli, Daniele
  • Mulholland, Adrian J
  • et al.

Published Web Location

https://doi.org/10.1039/b503887aCreative Commons 'BY' version 4.0 license
Abstract

Fatty acid amide hydrolase (FAAH), a promising target for the treatment of several central and peripheral nervous system disorders, such as anxiety, pain and hypertension, has an unusual catalytic site, and its mechanism has been uncertain; hybrid quantum mechanics/molecular mechanics (QM/MM) calculations reveal a new mechanism of nucleophile activation (involving a Lys-Ser-Ser catalytic triad), with potentially crucial insights for the design of potent and selective inhibitors.

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