Issue 35, 2005
From the journal:

Chemical Communications

QM/MM modelling of oleamidehydrolysis in fatty acid amide hydrolase (FAAH) reveals a new mechanism of nucleophile activation†

Alessio Lodola,a   Marco Mor,a   Johannes C. Hermann,b   Giorgio Tarzia,c   Daniele Piomellid  and  Adrian J. Mulholland*b  

* Corresponding authors

a Dipartimento Farmaceutico, Università degli Studi di Parma, Parma, Italy

b School of Chemistry, University of Bristol, Bristol, UK
E-mail: Adrian.Mulholland@bristol.ac.uk

c Istituto di Chimica Farmaceutica e Tossicologica, Università degli Studi di Urbino “Carlo Bo”, Urbino, Italy

d Department of Pharmacology, University of California, Irvine, California, USA

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.

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

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Article information

DOI
https://doi.org/10.1039/B503887A
Article type
Communication
Submitted
17 Mar 2005
Accepted
08 Jun 2005
First published
11 Jul 2005

Chem. Commun., 2005, 4399-4401

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

A. Lodola, M. Mor, J. C. Hermann, G. Tarzia, D. Piomelli and A. J. Mulholland, Chem. Commun., 2005, 4399 DOI: 10.1039/B503887A

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