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

Pelletier, Romain; Bourdais, Alexis; Fabresse, Nicolas; Ferron, Pierre-Jean; Morel, Isabelle; Gicquel, Thomas; Le Daré, Brendan

doi:10.1007/s00204-023-03617-x

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2024

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Cited by 3 publications

References 44 publications

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New synthetic opioids

Wissenbach,

Maurer

2024

Comprehensive Analytical Chemistry

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New synthetic opioids

Wissenbach,

Maurer

2024

Comprehensive Analytical Chemistry

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Chain electrospray ionization mass spectrometry for ultra-low volume sample analysis

Wang,

Chen,

Huang

et al. 2024

Talanta

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Non-Targeted Screening and Identification of the Transformation Pathway of Carbamazepine in the Saemangeum Watershed, Republic of Korea

Jeon,

Kim,

et al. 2024

IJMS

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Carbamazepine (CBZ) is a widely used pharmaceutical for various purposes, including as an anticonvulsant, antibiotic, and antiepileptic agent, and it undergoes diverse metabolic pathways in both the environment and the human body. Therefore, this study aimed to explore the distribution of CBZ, the presence of its transformation products (TPs), and the transformation pathways in the Mangyeong and Dongjin Rivers in the Saemangeum watershed of Korea using non-targeted screening. The concentration distribution results for CBZ and its TPs showed that the average concentrations in the Mangyeong and Dongjin Rivers were 128.8 ng/L and 89.0 ng/L, respectively. The Mangyeong River exhibited a higher CBZ concentration than the Dongjin River, which was similar to those of the reported CBZ concentrations in other major domestic and international rivers. The types and detection frequencies of the identified TPs exhibited similar trends. The detection frequencies of the TPs decreased in the following order: CBZ-EP > DiOH-CBZ > 10OH-CBZ > 2OH-CBZ > 9-carboxyacridine > 9-acridinecarboxaldehyde. The detection frequency of the main TPs was high, and some were believed to be generated during the water treatment process. The presence of additional TPs (CBZ-O-quinone, acridine, and iminostilbene) was confirmed by the generated molecular networks. This study presents the transformation pathway of the CBZ and provides foundational data for understanding the environmental behavior of TPs, improving wastewater treatment plants, managing water quality, and establishing water environmental policies.

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

Cited by 3 publications

References 44 publications

New synthetic opioids

New synthetic opioids

Chain electrospray ionization mass spectrometry for ultra-low volume sample analysis

Non-Targeted Screening and Identification of the Transformation Pathway of Carbamazepine in the Saemangeum Watershed, Republic of Korea

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