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Quantum mechanics/molecular mechanics modeling of fatty acid amide hydrolase reactivation distinguishes substrate from irreversible covalent inhibitors

Carbamate and urea derivatives are important classes of fatty acid amide hydrolase (FAAH) inhibitors that carbamoylate the active-site nucleophile Ser241. In the present work, the reactivation mechanism of carbamoylated FAAH is investigated by means of a quantum mechanics/molecular mechanics (QM/MM)...

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書誌詳細
主要な著者: Lodola, Alessio, Capoferri, Luigi, Rivara, Silvia, Tarzia, Giorgio, Piomelli, Daniele, Mulholland, Adrian, Mor, Marco
フォーマット: Artigo
言語:Inglês
出版事項: 2013
主題:
オンライン・アクセス:https://ncbi.nlm.nih.gov/pmc/articles/PMC3724458/
https://ncbi.nlm.nih.gov/pubmed/23425199
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jm301867x
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