1. Prioritization of mycotoxins based on mutagenicity and carcinogenicity evaluation using combined in silico QSAR methods
- Author
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Pierre Lemée, Valérie Fessard, Denis Habauzit, Laboratoire de Fougères - ANSES, Agence nationale de sécurité sanitaire de l'alimentation, de l'environnement et du travail (ANSES), This research was supported by the Interreg Agritox project EAPA-998-2018 and ANSES., and European Project: EAPA-998-2018
- Subjects
Génotoxicité ,Health, Toxicology and Mutagenesis ,metabolite ,MESH: Mutagenicity Tests ,Toxicology ,MESH: Carcinogens ,MESH: Computer Simulation ,métabolite ,MESH: Mutagens ,carcinogenicity ,mutagénicité ,prédiction ,Toxicity prediction ,database ,base de données ,Mycotoxin ,MESH: Quantitative Structure-Activity Relationship ,QSAR ,mutagenicity ,toxicologie ,cancérogénicité ,General Medicine ,MESH: Carcinogenesis ,Pollution ,NAMs ,NAM ,[SDV.TOX]Life Sciences [q-bio]/Toxicology ,Genotoxicity ,Mycotoxine - Abstract
International audience; Mycotoxins and their metabolites are a family of compounds that contains a great diversity of both structure and biological properties. Information on their toxicity is spread within several databases and in scientific literature. Due to the number of molecules and their structure diversity, the cost and time required for hazard evaluation of each compound is unrealistic. In that purpose, new approach methodologies (NAMs) can be applied to evaluate such large set of molecules. Among them, quantitative structure-activity relationship (QSAR) in silico models could be useful to predict the mutagenic and carcinogenic properties of mycotoxins. First, a complete list of 904 mycotoxins and metabolites was built. Then, some known mycotoxins were used to determine the best QSAR tools for mutagenicity and carcinogenicity predictions. The best tool was further applied to the whole list of 904 mycotoxins. At the end, 95 mycotoxins were identified as both mutagen and carcinogen and should be prioritized for further evaluation.
- Published
- 2023