ArticleScientific reports2020
New insights into quetiapine metabolism using molecular networking.
Article in Scientific reports, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 28 papers.
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Who cites it
28 citing papers in PubMed, 49 citations in OpenAlex.
- A Novel Workflow for Fast Elucidation of Drug Metabolites for Screening-Combining In Silico Metabolite Prediction With Trapped Ion Mobility QTOF-MS.Drug testing and analysis · 2026Article
- Physicochemical Characterization and Metabolites Identification of the Synthetic Cannabinoid MDMB-5'Br-PINACA UsingChemical research in toxicology · 2026Article
- First French case of fatal NPS poly-consumption involving bromazolam and 2-MMC: insights from NMR and LC-HRMS.International journal of legal medicine · 2026Article
- Molecular Networking in Cosmetic Analysis: A Review of Non-Targeted Profiling for Safety Hazards and Bioactive Compounds.Molecules (Basel, Switzerland) · 2025Review
- Absorption of Toxicants from the Ocular Surface: Potential Applications in Toxicology.Biomedicines · 2025Review
- Insights into rutin and quercetin biotransformations in ruminants revealed by molecular networking.Journal of animal science · 2025Article
- [Advances in molecular networking technology for discovering emerging contaminants and transformation products].Se pu = Chinese journal of chromatography · 2025Review
- Electron-activated dissociation (EAD) for the complementary annotation of metabolites and lipids through data-dependent acquisition analysis and feature-based molecular networking, applied to the sentinel amphipod Gammarus fossarum.Analytical and bioanalytical chemistry · 2024Article
- Severe 25E-NBOH intoxication associated with MDPHP intake: a case report, metabolism study, and literature review.International journal of legal medicine · 2024Review
- Review
- In silico and in vitro metabolism studies of the new synthetic opiate AP-237 (bucinnazine) using bioinformatics tools.Archives of toxicology · 2024Article
- Identification, synthesis and quantification of eutylone consumption markers in a chemsex context.Archives of toxicology · 2024Article
- Identification, synthesis and quantification of eutylone consumption markers in a chemsex context.Archives of toxicology · 2024Article
- Combined in vivo metabolic effects of quetiapine and methadone in brain and blood of rats.Archives of toxicology · 2024Article
- Increased antipsychotic drug concentration in hospitalized patients with mental disorders following COVID-19 infection: a call for attention.Frontiers in psychiatry · 2024Article
- Exploring Metabolic Pathways of Anamorelin, a Selective Agonist of the Growth Hormone Secretagogue Receptor, via Molecular Networking.Pharmaceutics · 2023Article
- Molecular networking-guided isolation strategy of a new C-glycosyl flavone rotamer from Stellaria alsine and evaluation of anti-inflammatory and antioxidant activities.Metabolomics : Official journal of the Metabolomic Society · 2023Article
- Use of innovative, cross-disciplinary in vitro, in silico and in vivo approaches to characterize the metabolism of chloro-alpha-pyrrolidinovalerophenone (4-Cl-PVP).Archives of toxicology · 2023Article
- Post-therapy plasma concentrations of quetiapine in Taiwanese patients.Neuropsychopharmacology reports · 2023Article
- An Atypical Case of Neuroleptic Malignant Syndrome Associated With Ciprofloxacin and Quetiapine.Cureus · 2023Article
Corrections and comments
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Authors and funding
6 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Metabolism is involved in both pharmacology and toxicology of most xenobiotics including drugs. Yet, visualization tools facilitating metabolism exploration are still underused, despite the availibility of pertinent bioinformatics solutions. Since molecular networking appears as a suitable tool to explore structurally related molecules, we aimed to investigate its interest in in vitro metabolism exploration. Quetiapine, a widely prescribed antipsychotic drug, undergoes well-described extensive metabolism, and is therefore an ideal candidate for such a proof of concept. Quetiapine was incubated in metabolically competent human liver cell models (HepaRG) for different times (0 h, 3 h, 8 h, 24 h) with or without cytochrom P450 (CYP) inhibitor (ketoconazole as CYP3A4/5 inhibitor and quinidine as CYP2D6 inhibitor), in order to study its metabolism kinetic and pathways. HepaRG culture supernatants were analyzed on an ultra-high performance liquid chromatography coupled with tandem mass spectrometry (LC-HRMS/MS). Molecular networking approach on LC-HRMS/MS data allowed to quickly visualize the quetiapine metabolism kinetics and determine the major metabolic pathways (CYP3A4/5 and/or CYP2D6) involved in metabolite formation. In addition, two unknown putative metabolites have been detected. In vitro metabolite findings were confirmed in blood sample from a patient treated with quetiapine. This is the first report using LC-HRMS/MS untargeted screening and molecular networking to explore in vitro drug metabolism. Our data provide new evidences of the interest of molecular networking in drug metabolism exploration and allow our in vitro model consistency assessment.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.