In silico and in vitro metabolism studies of the new synthetic opiate AP-237 (bucinnazine) using bioinformatics tools

Fatal intoxication involving 2‐methyl AP‐237

(2023) Michael T. Truver et al.   JOURNAL OF FORENSIC SCIENCES

New Psychoactive Substances Intoxications and Fatalities during the COVID-19 Epidemic

(2023) Alfredo Fabrizio Lo Faro et al.   Biology-Basel

Metabolic Evaluation of Synthetic Opioids on the Example of U-47700 with the Use of In Vitro and In Vivo Methods for Forensic Toxicology Application

(2023) Sebastian Rojek et al.   Toxics

Human metabolism and basic pharmacokinetic evaluation of AP‐238: A recently emerged acylpiperazine opioid

(2023) Pietro Brunetti et al.   Drug Testing and Analysis

Toxicological and pharmacological characterization of novel cinnamylpiperazine synthetic opioids in humans and in vitro including 2-methyl AP-237 and AP-238

(2022) Melissa F. Fogarty et al.   ARCHIVES OF TOXICOLOGY

In silico, in vitro, and in vivo human metabolism of acetazolamide, a carbonic anhydrase inhibitor and common “diuretic and masking agent” in doping

(2022) Francesco P. Busardò et al.   ARCHIVES OF TOXICOLOGY

3F-α-pyrrolydinovalerophenone (3F-α-PVP) in vitro human metabolism: Multiple in silico predictions to assist in LC-HRMS/MS analysis and targeted/untargeted data mining

(2022) Jeremy Carlier et al.   JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES

In silico prediction, human hepatocyte metabolism, LC-HRMS/MS analysis, and targeted/nontargeted data-mining to characterize 4-acetoxy-N,N-diisopropyl-tryptamine metabolism

(2022) Sara Malaca et al.   Toxicologie Analytique et Clinique

Use of innovative, cross-disciplinary in vitro, in silico and in vivo approaches to characterize the metabolism of chloro-alpha-pyrrolidinovalerophenone (4-Cl-PVP)

(2022) Romain Pelletier et al.   ARCHIVES OF TOXICOLOGY

A Transversal Approach Combining In Silico, In Vitro and In Vivo Models to Describe the Metabolism of the Receptor Interacting Protein 1 Kinase Inhibitor Sibiriline

(2022) Romain Pelletier et al.   Pharmaceutics

DARK Classics in Chemical Neuroscience: Bucinnazine

(2021) Karissa Resnik et al.   ACS Chemical Neuroscience

New psychoactive substance cocktail in an intensive care intoxication case elucidated by molecular networking

(2021) Romain Pelletier et al.   CLINICAL TOXICOLOGY

In vivo and in vitro α-amanitin metabolism studies using molecular networking

(2021) Brendan Le Daré et al.   TOXICOLOGY LETTERS

Molecular Networking for Drug Toxicities Studies: The Case of Hydroxychloroquine in COVID-19 Patients

(2021) Pierre-Jean Ferron et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

In silico prediction, LC-HRMS/MS analysis, and targeted/untargeted data-mining workflow for the profiling of phenylfentanyl in vitro metabolites

(2021) Annagiulia Di Trana et al.   TALANTA

Is there enough evidence to classify cycloalkyl amine substituents as structural alerts?

(2020) Amit S. Kalgutkar et al.   BIOCHEMICAL PHARMACOLOGY

GLORYx: Prediction of the Metabolites Resulting from Phase 1 and Phase 2 Biotransformations of Xenobiotics

(2020) Christina de Bruyn Kops et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Non-oxidative ethanol metabolism in human hepatic cells in vitro: Involvement of uridine diphospho-glucuronosyltransferase 1A9 in ethylglucuronide production

(2020) Chloé Hugbart et al.   TOXICOLOGY IN VITRO

New insights into quetiapine metabolism using molecular networking

(2020) Brendan Le Daré et al.   Scientific Reports

BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification

(2019) Yannick Djoumbou-Feunang et al.   Journal of Cheminformatics

SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information

(2019) Kai Dührkop et al.   NATURE METHODS

A case of fatal acebutolol poisoning: an illustration of the potential of molecular networking

(2019) Brendan Le Daré et al.   INTERNATIONAL JOURNAL OF LEGAL MEDICINE

An Integrated Approach to Characterize Intestinal Metabolites of Four Phenylethanoid Glycosides and Intestinal Microbe-Mediated Antioxidant Activity Evaluation In Vitro Using UHPLC-Q-Exactive High-Resolution Mass Spectrometry and a 1,1-Diphenyl-2-picrylhydrazyl-Based Assay

(2019) Xiaoming Wang et al.   Frontiers in Pharmacology

Report on a novel emerging class of highly potent benzimidazole NPS opioids: chemical and in vitro functional characterization of isotonitazene

(2019) Peter Blanckaert et al.   Drug Testing and Analysis

Chemical synthesis, characterisation and in vitro and in vivo metabolism of the synthetic opioid MT-45 and its newly identified fluorinated analogue 2F-MT-45 with metabolite confirmation in urine samples from known drug users

(2018) Craig McKenzie et al.   Forensic Toxicology

Production of chlorzoxazone glucuronides via cytochrome P4502E1 dependent and independent pathways in human hepatocytes

(2018) Nicolas Quesnot et al.   ARCHIVES OF TOXICOLOGY

MetGem Software for the Generation of Molecular Networks Based on the t-SNE Algorithm

(2018) Florent Olivon et al.   ANALYTICAL CHEMISTRY

Application of a molecular networking approach for clinical and forensic toxicology exemplified in three cases involving 3-MeO-PCP, doxylamine, and chlormequat

(2018) Sophie Allard et al.   Drug Testing and Analysis

Sharing and community curation of mass spectrometry data with Global Natural Products Social Molecular Networking

(2016) Mingxun Wang et al.   NATURE BIOTECHNOLOGY

Predicting drug metabolism: experiment and/or computation?

(2015) Johannes Kirchmair et al.   NATURE REVIEWS DRUG DISCOVERY

Opioid Metabolism

(2012) Howard S. Smith   MAYO CLINIC PROCEEDINGS

ProteoWizard: open source software for rapid proteomics tools development

(2008) Darren Kessner et al.   BIOINFORMATICS

SyGMa: Combining Expert Knowledge and Empirical Scoring in the Prediction of Metabolites

(2008) Lars Ridder et al.   ChemMedChem