Ontology highlight
ABSTRACT:
SUBMITTER: Lodola A
PROVIDER: S-EPMC3724458 | biostudies-literature | 2013 Mar
REPOSITORIES: biostudies-literature
Journal of medicinal chemistry 20130307 6
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) approach. The potential energy surfaces for decarbamoylation of FAAH covalent adducts, derived from the O-aryl carbamate URB597 and from the N-piperazinylurea JNJ1661610, were calculated and compared ...[more]