We evaluated the performance of seven freely available quantitative structure-activity relationship models predicting Ames genotoxicity thanks to a dataset of chemicals that were registered under the EU Registration, Evaluation, Authorization and Restriction of Chemicals (REACH) regulation. The performance of the models was estimated according to Cooper's statistics and Matthew's Correlation Coefficients (MCC). The Benigni/Bossa rule base originally implemented in Toxtree and re-implemented within the Virtual models for property Evaluation of chemicals within a Global Architecture (VEGA) platform displayed the best performance (accuracy = 92%, sensitivity = 83%, specificity = 93%, MCC = 0.68) indicating that this rule base provides a reliable tool for the identification of genotoxic chemicals. Finally, we elaborated a consensus model that outperformed the accuracy of the individual models.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1080/10590501.2014.938955 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
ALTERNATIVE BIOLOGICAL MODELS FOR EVALUATION OF THE TOXIC, GENOTOXIC AND MUTAGENIC POTENTIAL OF Ectatomma brunneum Smith VENOM.
Toxicon
January 2025
Faculty of Biological and Environmental Sciences, Federal University of Grande Dourados (UFGD), Dourados-Itahum Highway, Km 12 - Unit II, University City, 79804-970, Dourados, MS, Brazil; Faculty of Exact Sciences and Technology, Federal University of Grande Dourados (UFGD), Dourados-Itahum Highway, Km 12 - Unit II, University City, 79804-970, Dourados, MS, Brazil.
The venom of Ectatomma brunneum is considered promising for drugs development. Therefore, it is important to evaluate its toxic potential and genetic instability using biological assays. To this end, toxicity assays were performed with Artemia salina, cytotoxicity and genotoxicity with Allium cepa and mutagenicity with Ames.
View Article and Find Full Text PDFPOLYPHARMACY AND CANCER: А NEW VISION FOR SKIN CANCER PATHOGENESIS-PHOTOTOXICITY AND PHOTOCARCINOGENICITY DUE TO NITROSAMINE CONTAMINATION DURING TELMISARTAN/ TAMSULOSIN INTAKE.
Georgian Med News
November 2024
4Department of Pathology, University of Virginia, Charlottesville, USA.
The toxicokinetics of nitrosamines remain a mystery to this day, though it appears that the role of nitrosamines in potentiating the generation of mutations required for the onset of skin cancer continues to be a significant concern. Nitrosamines are mutagens, genotoxic substances, and mediators of phototoxicity/carcinogenicity, whose long-term daily usage, in the context of polypharmacy, can result in the parallel appearance of heterogeneous forms of skin cancer: keratinocytic and melanocytic. But a number of clinical observations suggest that it is the nitrosamines that potentiate the multiple occurrences of skin cancer over the years, or recurrences of skin cancer localized in areas exposed to solar radiation.
View Article and Find Full Text PDFIn silico and in vitro evaluation of the potential genotoxic impurities of vildagliptin.
Naunyn Schmiedebergs Arch Pharmacol
January 2025
Department of Toxicology, Faculty of Pharmacy, Yeditepe University, 34755, Ataşehir, Istanbul, Turkey.
Establishing the safety of impurities in drug substances or products is crucial. The assessment of genotoxicity for these impurities and determining the acceptable limits pose considerable challenges, as recognized in recent guidelines. While the genotoxicity profile of vildagliptin-an oral hypoglycemic drug-is well established, there is limited knowledge about the genotoxic potential of its impurities.
View Article and Find Full Text PDFAn orally available P1'-5-fluorinated M inhibitor blocks SARS-CoV-2 replication without booster and exhibits high genetic barrier.
PNAS Nexus
January 2025
Department of Refractory Viral Diseases, National Center for Global Health and Medicine Research Institute, 1-21-1 Toyama, Shinjuku-ku, Tokyo 162-8655, Japan.
We identified a 5-fluoro-benzothiazole-containing small molecule, TKB272, through fluorine-scanning of the benzothiazole moiety, which more potently inhibits the enzymatic activity of SARS-CoV-2's main protease (M) and more effectively blocks the infectivity and replication of all SARS-CoV-2 strains examined including Omicron variants such as SARS-CoV-2 and SARS-CoV-2 than two M inhibitors: nirmatrelvir and ensitrelvir. Notably, the administration of ritonavir-boosted nirmatrelvir and ensitrelvir causes drug-drug interactions warranting cautions due to their CYP3A4 inhibition, thereby limiting their clinical utility. When orally administered, TKB272 blocked SARS-CoV-2 replication without ritonavir in B6.
View Article and Find Full Text PDFL., a member of the Cannabaceae family, has been thoroughly investigated for its diverse therapeutic properties, primarily attributed to cannabinoids such as delta-9-tetrahydrocannabinol (THC) and cannabidiol (CBD). Secondary, metabolites like terpenes also exhibit pharmacological effects.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!