Article
Environmental Sciences
M. Sigurnjak Bures, S. Ukic, M. Cvetnic, V. Prevaric, M. Markic, M. Rogosic, H. Kusic, T. Bolanca
Summary: The study focuses on developing QSAR models to predict the toxicity of binary mixtures towards bioluminescent bacteria Vibrio fischeri. The models successfully predict toxicity and identify factors influencing toxicity levels. The analysis of descriptors in the models provides insight into toxic mechanisms of binary systems.
ENVIRONMENTAL POLLUTION
(2021)
Article
Engineering, Environmental
Yu-Ting Yang, Hong-Gang Ni
Summary: This study tested the acute toxicity of five typical CPCA mixtures to Daphnia magna and used concentration addition and independent action models to examine their toxicity. QSAR models were developed using various methods and techniques to predict the toxicity of binary CPCAs mixtures. The study found that the mixture toxicity of CPCAs is mainly related to the 3D distribution of atomic masses and the spatial distribution of molecule electronic properties.
Article
Chemistry, Medicinal
Mario-Livio Jelicic, Jelena Kovacic, Matija Cvetnic, Ana Mornar, Daniela Amidzic Klaric
Summary: This study investigated the antioxidant activity of commonly prescribed drugs using the HPLC-DPPH method and developed a QSAR model to predict their TEAC values. The results showed that a four-variable model had the best potential for TEAC prediction.
Article
Chemistry, Multidisciplinary
Shigeyoshi Samizo, Hiromasa Kaneko
Summary: As blood cholesterol increases, it poses a risk for atherosclerosis and coronary artery disease. Inhibiting cholesterol synthesis with drugs like statins can effectively improve blood cholesterol levels. This study developed prediction models to identify a new therapeutic agent for hypercholesterolemia with high inhibitory activity and liver selectivity, resulting in the discovery of compounds with superior properties compared to existing statins.
Article
Biology
D. M. Makarov, Yu. A. Fadeeva, E. A. Safonova, L. E. Shmukler
Summary: In this study, a quantitative structure-activity relationship (QSAR) model was developed to predict the minimal inhibitory concentration (MIC) of ionic liquids (ILs) against three human pathogens. The random forest model with the AlvaDesc descriptors demonstrated the best performance. Six amino acid ILs were synthesized for the first time and five halogenide ILs were purchased for validation.
COMPUTATIONAL BIOLOGY AND CHEMISTRY
(2022)
Article
Pharmacology & Pharmacy
Alicia Rosell-Hidalgo, Anthony L. Moore, Taravat Ghafourian
Summary: There is a need to develop predictive strategies to identify mitochondrial dysfunction early in the drug discovery process due to increasing evidence showing mitochondrial off-target effects linked with organ toxicities. This study investigated the inhibitory activity of 35 compounds against succinate-cytochrome c reductase (SCR) as a major mechanism of mitochondrial toxicity. Molecular docking and protein-ligand interaction fingerprinting (PLIF) analysis identified significant residues and protein-ligand interactions for the Qo site of complex III and Q site of complex II. QSAR models were developed to highlight structural and chemical features responsible for SCR inhibition. Limited structure-activity models for the prediction of mitochondrial toxicity exist, and this study helps expand knowledge on the chemical space for the inhibition of mitochondrial electron transport chain (ETC).
Article
Environmental Sciences
Maciej Noga, Agata Michalska, Kamil Jurowski
Summary: Novichoks are a new class of highly toxic nerve agents, and their properties need to be examined from a social security point of view. Understanding their environmental persistence and health hazards is crucial, and in silico research is applied to estimate hydrolysis and biodegradation safely. Reliable in silico methods are important for predicting various parameters to prepare for the future usage of Novichoks.
SCIENCE OF THE TOTAL ENVIRONMENT
(2023)
Article
Biochemistry & Molecular Biology
Magdi E. A. Zaki, Sami A. Al-Hussain, Vijay H. Masand, Manoj K. Sabnani, Abdul Samad
Summary: A QSAR model was developed to explore safer anti-thrombotic drugs, revealing correlations between anti-thrombotic activity and concealed structural traits. The model captured reported and novel pharmacophoric features, validated by crystal structures of compounds with factor Xa, which could be beneficial for future lead compound optimization.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Review
Toxicology
Niels Hadrup, Marie Frederiksen, Eva B. Wedebye, Nikolai G. Nikolov, Tanja K. Caroe, Jorid B. Sorli, Karen B. Frydendall, Biase Liguori, Camilla S. Sejbaek, Peder Wolkoff, Esben M. Flachs, Vivi Schlunssen, Harald W. Meyer, Per A. Clausen, Karin S. Hougaard
Summary: The study revealed that some substances in spray cleaning products may induce asthma, while also identifying significant knowledge gaps for most substances. More data are needed to prevent safety issues in future spray cleaning products, and prioritizing substances for further testing is recommended.
JOURNAL OF APPLIED TOXICOLOGY
(2022)
Article
Toxicology
Sanjeeva J. Wijeyesakere, Tyler Auernhammer, Amanda Parks, Dan Wilson
Summary: We developed a mechanistic machine-learning model to predict mammalian acute oral toxicity. The model was trained using a rat toxicity database and accurately predicted the oral LD50 of compounds. It showed high sensitivity and has potential applications in assessing highly toxic substances.
TOXICOLOGICAL SCIENCES
(2023)
Article
Medicine, Legal
Mark T. D. Cronin, Samuel J. Belfield, Katharine A. Briggs, Steven J. Enoch, James W. Firman, Markus Frericks, Clare Garrard, Peter H. Maccallum, Judith C. Madden, Manuel Pastor, Ferran Sanz, Inari Soininen, Despoina Sousoni
Summary: In silico predictive models for toxicology, which include QSAR and PBK approaches, are used to predict physico-chemical and ADME properties, toxicological effects, and internal exposure. The FAIR principles have been applied to these models to improve their availability, reproducibility, and regulatory acceptance. Eighteen principles covering all aspects of FAIR have been developed, intending to increase the use and acceptance of in silico predictive models for toxicology.
REGULATORY TOXICOLOGY AND PHARMACOLOGY
(2023)
Article
Environmental Sciences
Lukman K. Akinola, Adamu Uzairu, Gideon A. Shallangwa, Stephen E. Abechi
Summary: Two quantitative structure-activity relationship models were developed to predict the estrogenic activities of OH-PCBs. The models were found to be robust, reliable, and suitable for predicting the estrogenic activities of untested OH-PCB congeners.
ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY
(2023)
Article
Toxicology
Gul Karaduman, Feyza Kelleci Celik
Summary: By creating a QSAR model, the risk level of drugs during pregnancy can be predicted, providing guidance on the safe use of pharmaceuticals without the need for animal tests or clinical trials on pregnant women.
JOURNAL OF APPLIED TOXICOLOGY
(2023)
Article
Chemistry, Medicinal
Yun Hao, Jason H. Moore
Summary: The research developed a pipeline named TargetTox to improve the limitations of traditional drug toxicity assessment models by incorporating target profile as an intermediate connecting structure to toxicity. The study demonstrated that predictive targets tend to be differentially expressed in toxic tissues, validated key cellular functions associated with cardiotoxicity, and rediscovered markers of skin and liver diseases. Predictive targets play a critical role in explaining toxicity.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2021)
Review
Nanoscience & Nanotechnology
Ewelina Wyrzykowska, Alicja Mikolajczyk, Iseult Lynch, Nina Jeliazkova, Nikolay Kochev, Haralambos Sarimveis, Philip Doganis, Pantelis Karatzas, Antreas Afantitis, Georgia Melagraki, Angela Serra, Dario Greco, Julia Subbotina, Vladimir Lobaskin, Miguel A. Banares, Eugenia Valsami-Jones, Karolina Jagiello, Tomasz Puzyn
Summary: This Review discusses the importance of a comprehensive system for defining nanomaterial descriptors in enabling a safe-and-sustainable-by-design concept for engineered nanomaterials. The unique nanoscale properties of engineered nanomaterials can pose risks to human health and the environment, making it crucial to design new nanomaterials with safety and sustainability in mind. Physicochemical characteristics, such as chemical composition and size, play a key role in the biological activity of nanomaterials, and nanodescriptors can be used to optimize their functionality and minimize health and environmental hazards. The successful integration of experimental data and computational models is essential for the safe adoption of nanomaterials on a large scale.
NATURE NANOTECHNOLOGY
(2022)
Article
Biochemistry & Molecular Biology
Piera Cilli, Anna Minoprio, Cecilia Bossa, Margherita Bignami, Filomena Mazzei
JOURNAL OF BIOLOGICAL CHEMISTRY
(2015)
Review
Oncology
Romualdo Benigni, Chiara Laura Battistelli, Cecilia Bossa, Alessandro Giuliani, Olga Tcheremenskaia
JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART C-ENVIRONMENTAL CARCINOGENESIS & ECOTOXICOLOGY REVIEWS
(2015)
Article
Biotechnology & Applied Microbiology
Romualdo Benigni, Cecilia Bossa, Olga Tcheremenskaia, Chiara Laura Battistelli, Alessandro Giuliani
MUTATION RESEARCH-GENETIC TOXICOLOGY AND ENVIRONMENTAL MUTAGENESIS
(2015)
Article
Medicine, Legal
Romualdo Benigni, Cecilia Bossa, Olga Tcheremenskaia
REGULATORY TOXICOLOGY AND PHARMACOLOGY
(2016)
Article
Medicine, Legal
Romualdo Benigni, Chiara Laura Battistelli, Cecilia Bossa, Alessandro Giuliani, Olga Tcheremenskaia
REGULATORY TOXICOLOGY AND PHARMACOLOGY
(2017)
Review
Chemistry, Multidisciplinary
Romualdo Benigni, Cecilia Bossa, Olga Tcheremenskaia
Article
Genetics & Heredity
Masamitsu Honma, Airi Kitazawa, Alex Cayley, Richard V. Williams, Chris Barber, Thierry Hanser, Roustem Saiakhov, Suman Chakravarti, Glenn J. Myatt, Kevin P. Cross, Emilio Benfenati, Giuseppa Raitano, Ovanes Mekenyan, Petko Petkov, Cecilia Bossa, Romualdo Benigni, Chiara Laura Battistelli, Alessandro Giuliani, Olga Tcheremenskaia, Christine DeMeo, Ulf Norinder, Hiromi Koga, Ciloy Jose, Nina Jeliazkova, Nikolay Kochev, Vesselina Paskaleva, Chihae Yang, Pankaj R. Daga, Robert D. Clark, James Rathman
Review
Genetics & Heredity
Romualdo Benigni, Cecilia Bossa
Article
Medicine, Legal
Monika Nendza, Silke Gabbert, Ralph Kuehne, Anna Lombardo, Alessandra Roncaglioni, Emilio Benfenati, Romualdo Benigni, Cecilia Bossa, Sebastian Strempel, Martin Scheringer, Alberto Fernandez, Robert Rallo, Francesc Giralt, Sabcho Dimitrov, Ovanes Mekenyan, Frank Bringezu, Gerrit Schueuermann
REGULATORY TOXICOLOGY AND PHARMACOLOGY
(2013)
Article
Medicine, Legal
Romualdo Benigni, Rositsa Serafimova, Juan Manuel Parra Morte, Chiara Laura Battistelli, Cecilia Bossa, Alessandro Giuliani, Elena Fioravanzo, Arianna Bassan, Mojca Fuart Gatnik, James Rathman, Chihae Yang, Aleksandra Mostrag-Szlichtyng, Oliver Sacher, Olga Tcheremenskaia
REGULATORY TOXICOLOGY AND PHARMACOLOGY
(2020)
Article
Nanoscience & Nanotechnology
Nina Jeliazkova, Margarita D. Apostolova, Cristina Andreoli, Flavia Barone, Andrew Barrick, Chiara Battistelli, Cecilia Bossa, Alina Botea-Petcu, Amelie Chatel, Isabella De Angelis, Maria Dusinska, Naouale El Yamani, Daniela Gheorghe, Anna Giusti, Paloma Gomez-Fernandez, Roland Grafstrom, Maciej Gromelski, Nicklas Raun Jacobsen, Vedrin Jeliazkov, Keld Alstrup Jensen, Nikolay Kochev, Pekka Kohonen, Nicolas Manier, Espen Mariussen, Agnieszka Mech, Jose Maria Navas, Vesselina Paskaleva, Aurica Precupas, Tomasz Puzyn, Kirsten Rasmussen, Peter Ritchie, Isabel Rodriguez Llopis, Elise Runden-Pran, Romica Sandu, Neeraj Shandilya, Speranta Tanasescu, Andrea Haase, Penny Nymark
Summary: The proposal of a FAIR-aligned Nanosafety Data Interface aims to improve findability, accessibility, and interoperability of nanosafety data, providing a path towards standardized and optimized use of existing data to promote safe and sustainable nanotechnology.
NATURE NANOTECHNOLOGY
(2021)
Article
Toxicology
Cecilia Bossa, Cristina Andreoli, Martine Bakker, Flavia Barone, Isabella De Angelis, Nina Jeliazkova, Penny Nymark, Chiara Laura Battistelli
Summary: (Quantitative) structure-activity relationship ([Q]SAR) methodologies are widely used to predict the toxicological effects of chemicals, but their application to nanomaterials risk assessment is limited. Efforts are being made to improve the FAIRness of nanosafety data, with the creation of a common Nanosafety Data Interface connecting project-specific databases. Experimental data related to nanomaterial characterization and effects are stored in the database, but challenges remain in fully developing the methods, protocols, and parameters driving their generation. The ongoing Gov4Nano project is focusing on improving the reusability of nanosafety data through the eNanoMapper data model.
COMPUTATIONAL TOXICOLOGY
(2021)
Article
Genetics & Heredity
Shareen H. Doak, Cristina Andreoli, Michael J. Burgum, Qasim Chaudhry, Eric A. J. Bleeker, Cecilia Bossa, Josefa Domenech, Damjana Drobne, Valerie Fessard, Nina Jeliazkova, Eleonora Longhin, Elise Runden-Pran, Maciej Stepnik, Naouale El Yamani, Julia Catalan, Maria Dusinska
Summary: Genotoxicity testing for nanomaterials is challenging and requires adaptation of standard testing approaches. New approach methodologies (NAMs) are being developed to provide relevant information on genotoxic action. The implementation and utilization of NAMs for nanomaterial genotoxicity assessment in a regulatory context need clarification and increased engagement between scientists and regulators.
Correction
Environmental Sciences
Anna Giusti, Rambabu Atluri, Rositsa Tsekovska, Agnieszka Gajewicz, Margarita D. Apostolova, Chiara L. Battistelli, Eric A. J. Bleeker, Cecilia Bossa, Jacques Bouillard, Maria Dusinska, Paloma Gomez-Fernandez, Roland Grafstrom, Maciej Gromelski, Yordan Handzhiyski, Nicklas Raun Jacobsen, Paula Jantunen, Keld Alstrup Jensen, Agnieszka Mech, Jose Maria Navas, Penny Nymark, Agnes G. Oomen, Tomasz Puzyn, Kirsten Rasmussen, Christian Riebeling, Isabel Rodriguez-Llopis, Stefania Sabella, Juan Riego Sintes, Blanca Suarez-Merino, Speranta Tanasescu, Hakan Wallin, Andrea Haase
Review
Environmental Sciences
Anna Giusti, Rambabu Atluri, Rositsa Tsekovska, Agnieszka Gajewicz, Margarita D. Apostolova, Chiara L. Battistelli, Eric A. J. Bleeker, Cecilia Bossa, Jacques Bouillard, Maria Dusinska, Paloma Gomez-Fernandez, Roland Grafstrom, Maciej Gromelski, Yordan Handzhiyski, Nicklas Raun Jacobsen, Paula Jantunen, Keld Alstrup Jensen, Agnieszka Mech, Jose Maria Navas, Penny Nymark, Agnes G. Oomen, Tomasz Puzyn, Kirsten Rasmussen, Christian Riebeling, Isabel Rodriguez-Llopis, Stefania Sabella, Juan Riego Sintes, Blanca Suarez-Merino, Speranta Tanasescu, Hakan Wallin, Andrea Haase