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FAAH (fatty acid amide hydrolase) is a promising target for the treatment of several central nervous system and peripheral disorders. Combined QM/MM (quantum mechanics/molecular mechanics) calculations have elucidated the role of its unusual catalytic triad in the hydrolysis of oleamide and oleoylmethyl ester substrates, and have identified the productive inhibitor-binding orientation for the carbamoylating compound URB524. These are potentially crucial insights for designing new covalent inhibitors of this drug target.
- Fatty acid amide hydrolase (FAAH)
- Inhibitor design
- Quantum mechanics/molecular mechanics (QM/MM)
- Reaction mechanism
- Tetrahedral intermediate
- Transition state