Article
Food Science & Technology
Julen Sanz-Serrano, Roncesvalles Garayoa, Ana Isabel Vitas, Amaya Azqueta, Adela Lopez de Cerain
Summary: The study found that none of the ten fried meat-based food extracts induced gene mutations in Salmonella typhimurium TA98, but five of them induced chromosomal aberrations in TK6 cells after 24 hours without metabolic activation. Further studies are needed to validate the biological relevance of these in vitro findings.
FOOD AND CHEMICAL TOXICOLOGY
(2021)
Article
Food Science & Technology
Melanie Poivre, Marie-Helene Antoine, Kirill Kryshen, Anastasia Atsapkina, Alexander N. Shikov, Laure Twyffels, Amandine Nachtergael, Pierre Duez, Joelle Nortier
Summary: Herbs used in traditional medicine can have both beneficial and harmful effects on human health. A study conducted in Belgium investigated the cytotoxicity and genotoxicity of Aristolochia and Magnolia extracts on human kidney cells. The study also evaluated the mutagenicity of these extracts using the Ames test. The results showed that the Aristolochia-Magnolia combination was more genotoxic and cytotoxic to human kidney cells, and it exhibited mutagenic effects in the presence of a microsomial liver fraction.
Article
Food Science & Technology
Julen Sanz-Serrano, Ariane Vettorazzi, Damian Muruzabal, Amaya Azqueta, Adela Lopez de Cerain
Summary: This article provides a complete in vitro genotoxicity assessment of three nutrients widely used in the European market, demonstrating that they did not show genotoxicity in any of the conditions tested. This study contributes to the limited evidence available and complements EFSA recommendations for in vitro genotoxicity testing of nutrients.
Article
Food Science & Technology
Josefa Tolosa, Eva Serrano Candelas, Jose Luis Valles Pardo, Addel Goya, Salvador Moncho, Rafael Gozalbes, Martina Palomino Schaetzlein
Summary: Mycotoxins, which are produced by fungi, pose a threat to public health due to their potential carcinogenic, mutagenic, and teratogenic effects. This study developed a comprehensive database of 4360 mycotoxins classified into 170 categories. The use of QSAR models allowed for accurate and reliable prediction of mutagenicity, genotoxicity, and carcinogenicity, meeting regulatory criteria. The integrated web server provides a valuable tool for exploring the mycotoxin database and predicting toxicity.
Article
Chemistry, Multidisciplinary
Dennis Franckenstein, Melanie K. Bothe, Sara B. Hurtado, Martin Westphal
Summary: This study investigated the genotoxic potential of impurities in hydromorphone, specifically 2,2-bishydromorphone. Results from in silico and in vitro tests showed that 2,2-bishydromorphone does not possess mutagenic or clastogenic properties. These findings provide important information on the safety of hydromorphone.
DRUG AND CHEMICAL TOXICOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Ana Laura Gadelha Castro, Jorddy Neves Cruz, Daniele Ferreira Sodre, Juliana Correa-Barbosa, Rufine Azonsivo, Mozaniel Santana de Oliveira, Jose Edson de Sousa Siqueira, Natasha Costa da Rocha Galucio, Marcelo de Oliveira Bahia, Rommel Mario Rodriguez Burbano, Andrey Moacir do Rosario Marinho, Sandro Percario, Maria Fani Dolabela, Valdicley Vieira Vale
Summary: This study evaluated the genotoxicity and mutagenicity of isoeleutherin and eleutherin in Eleutherine plicata Herb., showing that eleutherin is more genotoxic than isoeleutherin. The molecular docking and MD simulations demonstrated the compounds' ability to interact with TOPO II and form stable complexes, providing new insights into their genotoxic and mutagenic potential.
ARABIAN JOURNAL OF CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Jayne Torres de Sousa, Rafael Rodrigues Dihl, Fernanda Briao Menezes Boaretto, Ana Leticia Hilario Garcia, Ivana Grivicich, Juliana da Silva, Jaqueline Nascimento Picada
Summary: This study evaluated the cytotoxic and mutagenic effects of morphine alone and in combination with doxorubicin. Morphine showed cytotoxic effects on neuroblastoma cells and reduced the cytotoxic effects of doxorubicin. Morphine did not induce mutations and decreased the mutagenic effects induced by doxorubicin in certain strains.
CHEMICO-BIOLOGICAL INTERACTIONS
(2023)
Article
Genetics & Heredity
Benjamin Christian Fischer, Yemurai Musengi, Jeannette Koenig, Benjamin Sachse, Stefanie Hessel-Pras, Bernd Schaefer, Carsten Kneuer, Kristin Herrmann
Summary: The presence of matrine and its N-oxide oxymatrine in liquorice products is sporadic. However, they are unlikely to have a gene mutation potential. The reliability and robustness of related studies are questionable and the application domain of (Q)SAR tools needs to be expanded.
Article
Medicine, Legal
Rayetta G. Henderson, Brian T. Welsh, Kristen R. Trexler, Marcel O. Bonn-Miller, Timothy W. Lefever
Summary: Consumer use of CBD for personal wellness has gained public interest, but there is limited safety data on CBD's genotoxic potential. To address this data gap, a study investigated the genotoxic potential of a pure CBD isolate using three genotoxicity assays. The results of these assays indicate that CBD is unlikely to pose a genotoxic hazard.
REGULATORY TOXICOLOGY AND PHARMACOLOGY
(2023)
Article
Toxicology
Naima Chamlal, Djamel Eddine Benouareth, Messaouda Khallef, Sophie Simar-Mentieres, Fabrice Nesslany
Summary: This study evaluated the mutagenicity and genotoxicity of industrially processed meat products sold in popular supermarkets in Algeria. The results showed that all extracts analyzed did not induce mutagenic activity, but one extract did cause a significant increase in the number of micronucleated cells. This highlights the importance of genetic damage detection in reducing exposure to harmful contaminants and the need for further research on genotoxic effects of processed meat globally.
TOXICOLOGY IN VITRO
(2021)
Article
Multidisciplinary Sciences
Xiaotong Yang, Zhengbao Zhang, Qing Li, Yongming Cai
Summary: This study partitioned data from multiple databases using the weight-of-evidence method and established nine sub-models and three fusion models based on different experimental combinations. These models, built with random forest, support vector machine, and back propagation algorithms, showed high prediction accuracy rates and can serve as an early warning system for mutagenicity of compounds.
SCIENTIFIC REPORTS
(2021)
Article
Environmental Sciences
Pierre Lemee, Valerie Fessard, Denis Habauzit
Summary: Mycotoxins and their metabolites are a diverse group of compounds with varying structures and biological properties. Given the large number and diversity of these molecules, it is impractical to individually assess their toxicity. To address this, new approach methodologies (NAMs) such as quantitative structure-activity relationship (QSAR) models can be utilized for hazard evaluation. In this study, a comprehensive list of 904 mycotoxins and metabolites was compiled, and the best QSAR tools for predicting mutagenicity and carcinogenicity were determined using known mycotoxins. The identified 95 mycotoxins with both mutagenic and carcinogenic properties should be prioritized for further evaluation.
ENVIRONMENTAL POLLUTION
(2023)
Article
Construction & Building Technology
Po-Wen Chen, Tai-Chen Kuo, Zhen-Shu Liu, Hung-Fu Lu
Summary: A bacterial reverse mutation assay was developed and improved in this study to evaluate the mutagenicity of indoor air quality using direct gas exposure module. Findings suggest that gaseous HCHO exposure displayed weak but direct, time-dependent, and dose-dependent mutagenic activities, while 50 ppm toluene exposure also showed similar characteristics.
Article
Materials Science, Biomaterials
Anna Fakhardo, Elizaveta Anastasova, Victor Makarov, Evgeniia Ikonnikova, Ekaterina Kulko, Nikol Agadzhanian, Marina Yakunina, Liubov Shkodenko, Sofia Tsvetikova, Maria Toropko, Elena Koshel, Mikhail Zakharov, Georgii Alexandrov, Olga Khuttunen, Pavel Kulikov, Oleg Burmistrov, Vladimir Vinogradov, Artur Prilepskii
Summary: The study demonstrates that the prepared heparin-coated iron oxide nanoparticles can be used as a contrast agent for cholangioma tumors in the liver without notable toxic effects on experimental animals, while exhibiting mutagenicity. Pharmacokinetic studies show that these nanoparticles can circulate in the body for up to 14 days.
JOURNAL OF MATERIALS CHEMISTRY B
(2022)
Article
Medicine, Legal
Ting Li, Zhichao Liu, Shraddha Thakkar, Ruth Roberts, Weida Tong
Summary: The Ames assay is a necessary test for evaluating the potential risk of mutagenicity in consumer products, and deep learning methods provide a new approach for predicting the results of this test. By developing the DeepAmes model and comparing it with other machine learning methods using a large dataset, it was found that DeepAmes performs the best and maintains stability in predicting the outcome of the Ames assay, showing potential for use in regulatory applications.
REGULATORY TOXICOLOGY AND PHARMACOLOGY
(2023)
Article
Chemistry, Medicinal
Carlos Garcia-Hernandez, Alberto Fernandez, Francesc Serratosa
CURRENT TOPICS IN MEDICINAL CHEMISTRY
(2020)
Article
Chemistry, Multidisciplinary
A. A. Toropov, A. P. Toropova, A. Lombardo, A. Roncaglioni, G. J. Lavado, E. Benfenati
Summary: The hydrolysis of organic chemicals can impact the fate and behavior of environmental contaminants, leading to the importance of evaluating substance stability in water. Information on hydrolysis is required for the registration of organic compounds in Europe, and computational models may offer a cost-effective alternative. The CORAL software was used to build QSPRs for modeling hydrolysis, with consideration of ring nature and atom pair proportions.
SAR AND QSAR IN ENVIRONMENTAL RESEARCH
(2021)
Article
Medicine, Legal
Enrico Mombelli, Pascal Pandard
Summary: Regulatory frameworks demand information on acute fish toxicity for environmental protection. QSAR is proposed as an alternative to in vivo testing, with OECD QSAR Toolbox proving reliable in predicting fish toxicities.
REGULATORY TOXICOLOGY AND PHARMACOLOGY
(2021)
Article
Chemistry, Multidisciplinary
A. P. Toropova, A. A. Toropov, E. L. Vigano, E. Colombo, A. Roncaglioni, E. Benfenati
Summary: Carcinogenicity testing is important for human health and regulatory compliance. However, traditional rodent studies are time-consuming and expensive, so alternative methods are needed. This study proposes the use of the Monte Carlo technique and CORAL software to construct models for reliable carcinogenicity assessments using available experimental data. The presence of double bonds between carbon atoms and double bonds of oxygen atoms indicates the carcinogenic potential of a compound.
SAR AND QSAR IN ENVIRONMENTAL RESEARCH
(2022)
Review
Biochemical Research Methods
Natalia Segura-Alabart, Francesc Serratosa, Sergio Gomez, Alberto Fernandez
Summary: Agglomerative hierarchical clustering is a common tool for data analysis and visualization, but the nonuniqueness of clustering solutions when distances are tied is a critical problem. This study shows that about 46% of publications in the Scopus database are affected by this issue, with some articles having multiple possible hierarchical clusterings.
BRIEFINGS IN BIOINFORMATICS
(2022)
Article
Chemistry, Multidisciplinary
A. P. Toropova, A. A. Toropov, A. Roncaglioni, E. Benfenati
Summary: A mathematical model was developed to establish the quantitative structure-property relationships for the adsorption affinity of azo dyes. The model showed improved predictive potential when using the index of ideality of correlation and the correlation intensity index simultaneously.
SAR AND QSAR IN ENVIRONMENTAL RESEARCH
(2022)
Review
Green & Sustainable Science & Technology
Youssef Elomari, Masoud Norouzi, Marc Marin-Genesca, Alberto Fernandez, Dieter Boer
Summary: Solar photovoltaic (PV) systems have gained significant attention in the past decade. This study presents a comprehensive bibliometric analysis to identify the latest trends in the integration of solar PV in power networks. The research is based on 7146 documents downloaded from the Web of Science database and utilizes bibliometric indicators, network analysis, and statistical analysis. The results reveal rapid growth in research on solar PV integration, particularly in India. The study identifies five main clusters including power quality issues, energy storage and management algorithms, optimization and techno-economic analysis, renewable energy integration and sustainable development, and battery energy storage system modeling and control. The recent research focuses on power quality, voltage and frequency fluctuation problems, optimal design and energy management, and technical-economic analysis.
Review
Toxicology
Elena Fattore, Alessia Lanno, Alberto Danieli, Simone Stefano, Alice Passoni, Alessandra Roncaglioni, Renzo Bagnati, Enrico Davoli
Summary: 3-MCPD is a chiral molecule that exists naturally as a mixture of (R)- and (S)-enantiomers. It was studied as a male antifertility drug in the 1970s, but research was discontinued due to observed side effects. However, it was later found to be a widespread contaminant in processed foods. Toxicological studies have shown that 3-MCPD primarily affects the kidney and reproductive system, followed by the neurological and immune systems. Further research is needed to understand the absorption, metabolism, and long-term toxicity of 3-MCPD esters for improved risk assessment.
ARCHIVES OF TOXICOLOGY
(2023)
Article
Toxicology
Andrey A. A. Toropov, Alla P. P. Toropova, Alessandra Roncaglioni, Emilio Benfenati
Summary: Quantitative structure-property/activity relationships (QSPRs/QSARs) are important tools in modern theoretical and computational chemistry. The self-consistent model system is used to build and assess the reliability of a group of QSPR/QSAR models. In this study, models predicting pesticide toxicity towards Daphnia magna were compared for different training and test subsets. The results were used to formulate a self-consistent model system, which improved the predictive potential of the models. The suggested models showed high predictive potential, with an average determination coefficient of 0.841 and dispersion of 0.033 for the validation sets. The best model achieved an average determination coefficient of 0.89 for the external validation sets.
TOXICOLOGY MECHANISMS AND METHODS
(2023)
Article
Environmental Sciences
Alla P. Toropova, Andrey A. Toropov, Alessandra Roncaglioni, Emilio Benfenati
Summary: Binding to AChE k1 may have toxic effects in humans. Organophosphates can be both dangerous and useful, being employed in chemical warfare and as pesticides. Models for organophosphates binding to AChE k1 were developed using simplified molecular input-line entry system and optimal descriptors calculated with the Monte Carlo technique using the CORAL free software.
TOXICOLOGICAL AND ENVIRONMENTAL CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Alberto Fernandez, Natalia Segura-Alabart, Francesc Serratosa
Summary: Phylogenetic analysis studies the evolution of species based on their biological characteristics and is often represented as phylogenetic trees. The neighbor-joining (NJ) algorithm is a widely used method for reconstructing phylogenetic trees based on evolutionary distances. However, the NJ algorithm can only produce bifurcating branches and does not consider multifurcating branches. To address this limitation, we have developed a new variant of the NJ algorithm called multifurcating neighbor-joining (MFNJ) algorithm, which can produce phylogenetic trees with multifurcating branches. The MFNJ algorithm ensures reproducibility and unbiased results in experimental studies.
JOURNAL OF MOLECULAR EVOLUTION
(2023)
Article
Critical Care Medicine
Youcef Azeli, Eneko Barberia, Alberto Fernandez, Silvia Garcia-Vilana, Alfredo Bardaji, Bjarne Madsen Hardig
Summary: This study investigated the impact of compression force variation (CFV) during mechanical cardiopulmonary resuscitation (CPR) and its relationship with CPR-related injuries and survival. The results showed that high CFV was associated with ribcage injuries, while low CFV was associated with higher survival rates in younger patients.
RESUSCITATION PLUS
(2022)
Article
Chemistry, Multidisciplinary
Andrey A. Toropov, Alla P. Toropova, Alessandra Roncaglioni, Emilio Benfenati
Summary: The study of using the semi-correlation system to build predictive models for antiviral drugs against SARS-CoV-2 has shown adherence to statistical norms and a high level of predictive potential.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Critical Care Medicine
Youcef Azeli, Alfredo Bardaji, Eneko Barberia, Vanesa Lopez-Madrid, Jordi Blade-Creixenti, Laura Fernandez-Sender, Gil Bonet, Elena Rica, Susana Alvarez, Alberto Fernandez, Christer Axelsson, Maria F. Jimenez-Herrera
Summary: The trial did not demonstrate the benefits of performing PLR during OHCA in terms of improving survival to hospital discharge. Furthermore, there were no adverse effects found in the study.
Article
Chemistry, Medicinal
Claudia Ileana Cappelli, Serena Manganelli, Cosimo Toma, Emilio Benfenati, Enrico Mombelli
Summary: The study developed QSAR models for adipose tissue:blood partition coefficient using rat in vivo data, and showed that an integrated model combining multiple single models outperformed the individual ones, with an external mean absolute error of 0.26 and 84% coverage, comparable to experimental variability.
MOLECULAR INFORMATICS
(2021)
