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Understanding the role of carbamate reactivity in fatty acid amide hydrolase inhibition by QM/MM mechanistic modelling |
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| Authors: | 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 |
| Affiliation: | Dipartimento Farmaceutico, Università degli Studi di Parma, Parma, Italy. Alessio.Lodola@unipr.it |
| 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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