Article
Pharmacology & Pharmacy
Zhengjun Fang, Xinliang Yu, Qun Zeng
Summary: The random forest algorithm combined with ten Dragon descriptors was employed to develop a quantitative structure-toxicity/activity relationship model for predicting the toxicity pIGC(50) of chemical compounds towards Tetrahymena pyriformis. The optimal model achieved low root mean square errors on both the training and test sets, indicating its higher accuracy compared to other existing models. This study confirms the feasibility of using the random forest algorithm for predicting chemical toxicity towards Tetrahymena pyriformis.
Article
Engineering, Environmental
Mohammad Hossein Keshavarz, Zeinab Shirazi, Parvin Kiani Sheikhabadi
Summary: A new model was introduced for reliable prediction of the toxicity of organic aromatic compounds based on the logarithm of 50% growth inhibitory concentration of Tetrahymena pyriformis, showing good reliability and accuracy in internal and external validations.
PROCESS SAFETY AND ENVIRONMENTAL PROTECTION
(2021)
Article
Engineering, Environmental
Ankur Kumar, Trina Podder, Vinay Kumar, Probir Kumar Ojha
Summary: Hazardous aromatic compounds are likely to enter the surrounding environment and pose a threat to humans and other habitats. Therefore, it is necessary to assess their toxicity before being marketed. This study developed in silico-based predictive models using a PLS regression approach to explore the structural features responsible for the toxicity of T. pyriformis. The models were validated using external and internal validation metrics, and Read-Across software showed better results for test set compounds compared to individual models.
PROCESS SAFETY AND ENVIRONMENTAL PROTECTION
(2023)
Article
Chemistry, Multidisciplinary
O. V. Tinkov, V. Y. Grigorev, L. D. Grigoreva
Summary: Avermectins have been widely used as antiparasitic agents in medicine, veterinary medicine, and agriculture, but there is a lack of reliable data on their ecotoxicological characteristics. Various QSAR models and machine learning methods were used to study the acute toxicity of avermectins towards T. pyriformis, with the Transformer Convolutional Neural Network model showing the best predictive ability. Significant molecular transformations affecting the acute toxicity of organic compounds were identified through the developed QSAR model.
SAR AND QSAR IN ENVIRONMENTAL RESEARCH
(2021)
Article
Chemistry, Multidisciplinary
Q. Jia, S. Wang, M. Yu, Q. Wang, F. Yan
Summary: In this study, two QSAR models were established using multiple linear regression (MLR) method to predict toxicity towards Tetrahymena pyriformis. The T-QSAR model was developed with topological-norm descriptors generated from the topological structure, while the S-QSAR model utilized spatial-norm descriptors obtained from the three-dimensional structure of molecules and topological-norm descriptors. The r(training)(2) and r(test)(2) values for the T-QSAR model were 0.8304 and 0.8338, and for the S-QSAR model were 0.8485 and 0.8585, indicating their ability to predict toxicity quickly and accurately.
SAR AND QSAR IN ENVIRONMENTAL RESEARCH
(2023)
Article
Fisheries
Xuming Pan, Wenyu Li, Alan Warren, Zhongdian Dong
Summary: Tetrahymena pyriformis is a histophagus protozoan ciliate responsible for tetrahymenosis, with its morphology, infraciliature, SSU rRNA and cox 1 gene sequences investigated using various methods. Diseased fish exhibit symptoms such as mucus secretion, red spots on eyes and fins, and shriveled and pale gills. Scratch inoculation with T. pyriformis successfully infected P. tetrazona, emphasizing the importance of lesions on body surface in the invasion process.
Article
Environmental Sciences
Mengqi Zheng, Hongjun Han, Chunyan Xu, Zhengwen Zhang, Wencheng Ma
Summary: Coal pyrolysis wastewater containing aromatic compounds mixture can lead to strong joint toxicity to aquatic environment, with different compounds showing varied toxicity mechanisms and levels.
ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY
(2021)
Article
Chemistry, Organic
Tugce G. Erbay, Daniel P. Dempe, Bhaskar Godugu, Peng Liu, Kay M. Brummond
Summary: This study demonstrates that alpha-methylene-gamma-lactams can serve as tunable surrogates for highly reactive alpha-methylene-gamma-lactones, with the reactivity of the alpha-methylene modulated by the N substituent. Density functional theory calculations using the M06-2X functional with the SMD solvation model and methyl thiolate as a model nucleophile reliably predict the relative reactivities of the alpha-methylene-gamma-lactams. Quasiharmonic approximations further improve the agreement between experimental results and computational predictions.
JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Fisheries
Zhen Wang, Zhongdian Dong, Dawei Zhang, Liqun Liang, Weijie Mu
Summary: Phoxinus lagowskii, a widely distributed and predominantly cultured species in northeast China, is highly susceptible to Tetrahymena infection in cultivation. Infected P. lagowskii showed abnormal behavior and hematological changes, with increased antioxidant enzyme activities in the gills. Transcriptome analysis revealed upregulation of genes associated with innate immune responses and downregulation of genes related to inflammation and apoptosis upon T. pyriformis infection. This study provides insights into the immune response and potential control measures for ciliate diseases in freshwater fish.
AQUACULTURE INTERNATIONAL
(2021)
Article
Environmental Sciences
Yin Hua Cui, Qing Shan Shi, Dan Dan Zhang, Ling Ling Wang, Jin Feng, Yi Wen Chen, Xiao Bao Xie
Summary: The study evaluated the biotoxicities of imidazolium-based ILs in Tetrahymena pyriformis and investigated IL detoxification by adding glutathione, cysteine, and NADH, with results showing that NADH exhibited the best detoxification ability.
ENVIRONMENTAL POLLUTION
(2021)
Article
Biochemistry & Molecular Biology
Hai Duc Nguyen
Summary: There is increasing evidence to suggest that heterocyclic molecules have inhibitory effects on butyrylcholinesterase (BChE), which is a potential target for Alzheimer's disease (AD) treatment. This study aimed to evaluate the relationship between heterocyclic molecules and their biological activities. By constructing quantitative structure-activity relationship (QSAR) models, it was found that the artificial neural network (ANN) model outperformed other models in predicting the inhibitory activity of the compounds against BChE. Three selected molecules exhibited drug-like properties and showed good binding scores with the BChE receptor.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Inorganic & Nuclear
Sneha Parambath, S. J. Jishnu Narayanan, Pattiyil Parameswaran
Summary: The structure, bonding, and reactivity of nitrogen-containing beryllium compounds were investigated at the theoretical level. It was found that the best bonding representation is an interaction between Be+ and the ligands. Both compounds exhibited high proton and hydride affinity, indicating their ambiphilic reactivity. These compounds showed exothermic reaction energy for adduct formation with electron donor ligands.
DALTON TRANSACTIONS
(2023)
Article
Engineering, Environmental
Maria Sapounidou, David J. Ebbrell, Mark A. Bonnell, Bruno Campos, James W. Firman, Steve Gutsell, Geoff Hodges, Jayne Roberts, Mark T. D. Cronin
Summary: This study developed a new classification scheme to group chemicals based on their toxicological mechanisms, with detailed categorization into three broad domains representing non-specific toxicity, reactive mechanisms, and specific mechanisms. The novelty of this approach lies in its reference to taxonomic diversity, transparency, quality of supporting evidence on molecular initiating events, and its ease of updating.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2021)
Article
Chemistry, Inorganic & Nuclear
Rini Prakash, Anagha Haridas, K. Bakthavachalam, Thierry Roisnel, Jean-Francois Halet, Sundargopal Ghosh
Summary: Thermolysis and reactions yielded a series of new hydrogen-substituted compounds, but attempts at persubstitution were unsuccessful. Additionally, in the synthesis of the Ta-aziridine complex, a new complex containing a heterocyclic thiol ligand was unexpectedly obtained using an alternative method.
DALTON TRANSACTIONS
(2021)
Review
Biochemistry & Molecular Biology
Tao Huang, Guohui Sun, Lijiao Zhao, Na Zhang, Rugang Zhong, Yongzhen Peng
Summary: Nitroaromatic compounds are widely present in the environment due to industrial use, posing potential threats to human health and the environment. Quantitative structure-activity relationship (QSAR) is introduced as a cost-effective tool to predict their toxicity and reduce animal testing. However, systematic reviews on the QSAR modeling of NACs toxicity are less reported.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Letter
Allergy
David W. Roberts, Aynur O. Aptula
CONTACT DERMATITIS
(2015)
Article
Medicine, Legal
David W. Roberts, Aynur Aptula, Terry W. Schultz, Jie Shen, Anne Marie Api, Sneha Bhatia, Lambros Kromidas
REGULATORY TOXICOLOGY AND PHARMACOLOGY
(2015)
Article
Environmental Sciences
Terry W. Schultz, Aynur O. Aptula
BULLETIN OF ENVIRONMENTAL CONTAMINATION AND TOXICOLOGY
(2016)
Article
Medicine, Legal
David W. Roberts, Anne Marie Api, Aynur O. Aptula
REGULATORY TOXICOLOGY AND PHARMACOLOGY
(2016)
Article
Medicine, Legal
Glenn J. Myatt, Ernst Ahlberg, Yumi Akahori, David Allen, Alexander Amberg, Lennart T. Anger, Aynur Aptula, Scott Auerbach, Lisa Beilke, Phillip Bellion, Romualdo Benigni, Joel Bercu, Ewan D. Booth, Dave Bower, Alessandro Brigo, Natalie Burden, Zoryana Cammerer, Mark T. D. Cronin, Kevin P. Cross, Laura Custer, Magdalena Dettwiler, Krista Dobo, Kevin A. Ford, Marie C. Fortin, Samantha E. Gad-McDonald, Nichola Gellatly, Veronique Gervais, Kyle P. Glover, Susanne Glowienke, Jacky Van Gompel, Steve Gutsell, Barry Hardy, James S. Harvey, Jedd Hillegass, Masamitsu Honma, Jui-Hua Hsieh, Chia-Wen Hsu, Kathy Hughes, Candice Johnson, Robert Jolly, David Jones, Ray Kemper, Michelle O. Kenyon, Marlene T. Kim, Naomi L. Kruhlak, Sunil A. Kulkarni, Klaus Kuemmerer, Penny Leavitt, Bernhard Majer, Scott Masten, Scott Miller, Janet Moser, Moiz Mumtaz, Wolfgang Muster, Louise Neilson, Tudor I. Oprea, Grace Patlewicz, Alexandre Paulino, Elena Lo Piparo, Mark Powley, Donald P. Quigley, M. Vijayaraj Reddy, Andrea-Nicole Richarz, Patricia Ruiz, Benoit Schilter, Rositsa Serafimova, Wendy Simpson, Lidiya Stavitskaya, Reinhard Stidl, Diana Suarez-Rodriguez, David T. Szabo, Andrew Teasdale, Alejandra Trejo-Martin, Jean-Pierre Valentin, Anna Vuorinen, Brian A. Wall, Pete Watts, Angela T. White, Joerg Wichard, Kristine L. Witt, Adam Woolley, David Woolley, Craig Zwickl, Catrin Hasselgren
REGULATORY TOXICOLOGY AND PHARMACOLOGY
(2018)
Review
Toxicology
Sarah Adler, David Basketter, Stuart Creton, Olavi Pelkonen, Jan van Benthem, Valerie Zuang, Klaus Ejner Andersen, Alexandre Angers-Loustau, Aynur Aptula, Anna Bal-Price, Emilio Benfenati, Ulrike Bernauer, Jos Bessems, Frederic Y. Bois, Alan Boobis, Esther Brandon, Susanne Bremer, Thomas Broschard, Silvia Casati, Sandra Coecke, Raffaella Corvi, Mark Cronin, George Daston, Wolfgang Dekant, Susan Felter, Elise Grignard, Ursula Gundert-Remy, Tuula Heinonen, Ian Kimber, Jos Kleinjans, Hannu Komulainen, Reinhard Kreiling, Joachim Kreysa, Sofia Batista Leite, George Loizou, Gavin Maxwell, Paolo Mazzatorta, Sharon Munn, Stefan Pfuhler, Pascal Phrakonkham, Aldert Piersma, Albrecht Poth, Pilar Prieto, Guillermo Repetto, Vera Rogiers, Greet Schoeters, Michael Schwarz, Rositsa Serafimova, Hanna Tahti, Emanuela Testai, Joost van Delft, Henk van Loveren, Mathieu Vinken, Andrew Worth, Jose-Manuel Zaldivar
ARCHIVES OF TOXICOLOGY
(2011)
Article
Chemistry, Medicinal
D. W. Roberts, A. O. Aptula, G. Y. Patlewicz
CHEMICAL RESEARCH IN TOXICOLOGY
(2011)
Article
Chemistry, Medicinal
D. W. Roberts, A. O. Aptula
CHEMICAL RESEARCH IN TOXICOLOGY
(2014)
Letter
Allergy
David W. Roberts, Aynur O. Aptula
CONTACT DERMATITIS
(2012)
Article
Medicine, Legal
R. J. Safford, A. O. Aptula, N. Gilmour
REGULATORY TOXICOLOGY AND PHARMACOLOGY
(2011)
Article
Medicine, Legal
Carsten Goebel, Pierre Aeby, Nadege Ade, Nathalie Alepee, Aynur Aptula, Daisuke Araki, Eric Dufour, Nicola Gilmour, Jalila Hibatallah, Detlef Keller, Petra Kern, Annette Kirst, Monique Marrec-Fairley, Gavin Maxwell, Joanna Rowland, Bob Safford, Florian Schellauf, Andreas Schepky, Chris Seaman, Thomas Teichert, Nicolas Tessier, Silvia Teissier, Hans Ulrich Weltzien, Petra Winkler, Julia Scheel
REGULATORY TOXICOLOGY AND PHARMACOLOGY
(2012)
Article
Medicine, Legal
Grace Patlewicz, David W. Roberts, Aynur Aptula, Karen Blackburn, Bruno Hubesch
REGULATORY TOXICOLOGY AND PHARMACOLOGY
(2013)
Article
Chemistry, Medicinal
David W. Roberts, Aynur Aptula, Anne Marie Api
CHEMICAL RESEARCH IN TOXICOLOGY
(2017)
Article
Dermatology
Petra S. Kern, G. Frank Gerberick, Cindy A. Ryan, Ian Kimber, Aynur Aptula, David A. Basketter