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

作者：Lodola Alessio^*; Capoferri Luigi; Rivara Silvia; Chudyk Ewa; Sirirak Jitnapa; Dyguda Kazimierowicz Edyta; Sokalski W Andrzej; Mileni Mauro; Tarzia Giorgio; Piomelli Daniele; Mor Marco; Mulholland Adrian J

来源：Chemical Communications, 2011, 47(9): 2517-2519.

DOI：10.1039/c0cc04937a

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.

• 出版日期2011