Metabolism of JWH-015, JWH-098, JWH-251, and JWH-307 in silico and in vitro: a pilot study for the detection of unknown synthetic cannabinoids metabolites

Sabina Strano Rossi, Vincenzo Lorenzo Pascali, Luca Anzillotti, Stefania Dragoni, Roberto Maria Pellegrino, Laura Goracci, Gabriele Cruciani

Risultato della ricerca: Contributo in rivistaArticolo in rivistapeer review

26 Citazioni (Scopus)

Abstract

This pilot study was performed to study the main metabolic reactions of four synthetic cannabinoids: JWH-015, JWH-098, JWH-251, and JWH-307 in order to setup a screening method for the detection of main metabolites in biological fluids. In silico prediction of main metabolic reactions was performed using MetaSite(™) software. To evaluate the agreement between software prediction and experimental reactions, we performed in vitro experiments on the same JWHs using rat liver slices. The obtained samples were analyzed by liquid chromatography-quadrupole time-of-flight and the identification of metabolites was executed using Mass-MetaSite(™) software that automatically assigned the metabolite structures to the peaks detected based on their accurate masses and fragmentation. A comparison between the experimental findings and the in silico metabolism prediction using MetaSite(™) software showed a good accordance between experimental and in silico data. Thus, the use of in silico metabolism prediction might represent a useful tool for the forensic and clinical toxicologist to identify possible main biomarkers for synthetic cannabinoids in biological fluids, especially urine, following their administration.
Lingua originaleEnglish
pagine (da-a)3621-3636
Numero di pagine16
RivistaAnalytical and Bioanalytical Chemistry
Volume406
DOI
Stato di pubblicazionePubblicato - 2014

Keywords

  • Forensic toxicology
  • In silico metabolism prediction
  • In vitro metabolism
  • Synthetic cannabinoids

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