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Predictive toxicology

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https://www.readbyqxmd.com/read/29782898/incorporation-of-absorption-and-metabolism-into-liver-toxicity-prediction-for-phytochemicals-a-tiered-in-silico-qsar-approach
#1
Yitong Liu
An increased use of herbal dietary supplements has been associated with adverse liver effects such as elevated serum enzymes and liver failure. The safety assessment for herbal dietary supplements is challenging since they often contain complex mixtures of phytochemicals, most of which have unknown pharmacokinetic and toxicological properties. Rapid tools are needed to evaluate large numbers of phytochemicals for potential liver toxicity. The current study demonstrates a tiered approach combining identification of phytochemicals in liver toxic botanicals, followed by in silico quantitative structure-activity relationship (QSAR) evaluation of these phytochemicals for absorption (e...
May 18, 2018: Food and Chemical Toxicology
https://www.readbyqxmd.com/read/29780432/-in-silico-toxicology-comprehensive-benchmarking-of-multi-label-classification-methods-applied-to-chemical-toxicity-data
#2
REVIEW
Arwa B Raies, Vladimir B Bajic
One goal of toxicity testing, among others, is identifying harmful effects of chemicals. Given the high demand for toxicity tests, it is necessary to conduct these tests for multiple toxicity endpoints for the same compound. Current computational toxicology methods aim at developing models mainly to predict a single toxicity endpoint. When chemicals cause several toxicity effects, one model is generated to predict toxicity for each endpoint, which can be labor and computationally intensive when the number of toxicity endpoints is large...
May 2018: Wiley Interdisciplinary Reviews. Computational Molecular Science
https://www.readbyqxmd.com/read/29774514/summary-of-historical-terrestrial-toxicity-data-for-the-brominated-flame-retardant-tetrabromobisphenol-a-tbbpa-effects-on-soil-microorganisms-earthworms-and-seedling-emergence
#3
Klaus P Rothenbacher, Alison M Pecquet
This article summarizes historical and recent research on the terrestrial toxicology of tetrabromobisphenol A (TBBPA). Despite its ubiquitous use and presence in the environment, little published data is available to evaluate the terrestrial ecotoxicity of TBBPA. The purposes of this paper are to enable broad access to a series of TBBPA ecotoxicity tests (nitrogen transformation, earthworm survival/reproduction, and seedling emergence/growth) that were conducted in support of regulatory risk assessments, and to summarize available research in the terrestrial toxicity of TBBPA...
May 17, 2018: Environmental Science and Pollution Research International
https://www.readbyqxmd.com/read/29760366/-contribution-of-chimeric-mice-with-a-humanized-liver-to-the-evaluation-of-pharmacology-toxicity-and-pharmacokinetics-in-drug-discovery-and-development
#4
Seigo Sanoh, Shigeru Ohta
To develop new drugs with high efficacy and safety, it is important to predict the pharmacological, toxicological, and pharmacokinetic profiles of drug candidates in humans. Chimeric mice with a humanized liver are mice in which human hepatocytes have been transplanted, such that mouse liver cells are replaced with human hepatocytes; these mice have been used as prediction models. Studies performed thus far indicate that chimeric mice with a humanized liver can be used for the prediction of human-specific metabolite formation and plasma concentration-time curves for several drugs...
2018: Nihon Yakurigaku Zasshi. Folia Pharmacologica Japonica
https://www.readbyqxmd.com/read/29755997/bispectral-index-in-poisoning-cases-with-multi-drug-ingestion-a-predictable-role-for-early-endotracheal-intubation
#5
Nastaran Eizadi-Mood, Leila Halakoei, Ahmad Yaraghi, Mitra Jabalameli, Rihanak Talakoub, Ali Mohammad Sabzghabaee
Objective: Bispectral index (BIS) is one of the several methods used to monitor the depth of anesthesia. Poisoning with ingestion of different drugs is one of the most common poisonings that have different clinical signs from drowsiness to coma. This study was performed to compare the BIS index number in poisoned patients with multi drugs ingestion with or without the need for endotracheal intubation. Methods: This cross-sectional study was performed on poisoned patients with ingestion of different drugs referring to Clinical Toxicology Department of Noor University Hospital, Isfahan, Iran...
January 2018: Journal of Research in Pharmacy Practice
https://www.readbyqxmd.com/read/29753005/a-transcriptome-comparison-of-time-matched-developing-human-mouse-and-rat-neural-progenitor-cells-reveals-human-uniqueness
#6
Stefan Masjosthusmann, Daniel Becker, Barbara Petzuch, Jördis Klose, Clara Siebert, Rene Deenen, Marta Barenys, Jenny Baumann, Katharina Dach, Julia Tigges, Ulrike Hübenthal, Karl Köhrer, Ellen Fritsche
It is widely accepted that human brain development has unique features that cannot be represented by rodents. Obvious reasons are the evolutionary distance and divergent physiology. This might lead to false predictions when rodents are used for safety or pharmacological efficacy studies. For a better translation of animal-based research to the human situation, human in vitro systems might be useful. In this study, we characterize developing neural progenitor cells from prenatal human and time-matched rat and mouse brains by analyzing the changes in their transcriptome profile during neural differentiation...
May 9, 2018: Toxicology and Applied Pharmacology
https://www.readbyqxmd.com/read/29751085/a-predictive-index-of-biomarkers-for-ictogenesis-from-tier-i-safety-pharmacology-testing-that-may-warrant-tier-ii-eeg-studies
#7
REVIEW
David V Gauvin, Zachary J Zimmermann, Joshua Yoder, Marci Harter, David Holdsworth, Quinn Kilgus, Jonelle May, Jill Dalton, Theodore J Baird
Three significant contributions to the field of safety pharmacology were recently published detailing the use of electroencephalography (EEG) by telemetry in a critical role in the successful evaluation of a compound during drug development (1] Authier, Delatte, Kallman, Stevens & Markgraf; JPTM 2016; 81:274-285; 2] Accardi, Pugsley, Forster, Troncy, Huang & Authier; JPTM; 81: 47-59; 3] Bassett, Troncy, Pouliot, Paquette, Ascaha, & Authier; JPTM 2016; 70: 230-240) . These authors present a convincing case for monitoring neocortical biopotential waveforms (EEG, ECoG, etc) during preclinical toxicology studies as an opportunity for early identification of a central nervous system (CNS) risk during Investigational New Drug (IND) Enabling Studies...
May 8, 2018: Journal of Pharmacological and Toxicological Methods
https://www.readbyqxmd.com/read/29751048/predicting-emp-hazard-lessons-from-studies-with-inhaled-fibrous-and-non-fibrous-nano-and-micro-particles
#8
Günter Oberdörster, Uschi Graham
Inhalation exposure to elongated cleavage fragments occurring at mineral and rock mining and crushing operations raises important questions regarding potential health effects given their resemblance to fibers with known adverse health effects like amphibole asbestos. Thus, a major goal for establishing a toxicity profile for elongate mineral particles (EMPs) is to identify and characterize a suspected hazard and characterize a risk by examining together results of hazard and exposure assessment. This will require not only knowledge about biokinetics of inhaled EMPs but also about underlying mechanisms of effects induced by retained EMPs...
May 8, 2018: Toxicology and Applied Pharmacology
https://www.readbyqxmd.com/read/29750792/epiisopilosine-alkaloid-has-activity-against-schistosoma-mansoni-in-mice-without-acute-toxicity
#9
Maria A Guimarães, Rosimeire N de Oliveira, Rebeca L de Almeida, Ana C Mafud, Ana L V Sarkis, Rayane Ganassin, Marcos P da Silva, Daniel B Roquini, Leiz M Veras, Tânia C H Sawada, Cristina D Ropke, Luis A Muehlmann, Graziella A Joanitti, Selma A S Kuckelhaus, Silmara M Allegretti, Yvonne P Mascarenhas, Josué de Moraes, José R S A Leite
Schistosomiasis is a disease caused by parasites of the genus Schistosoma, currently affecting more than 200 million people. Among the various species of this parasite that infect humans, S. mansoni is the most common. Pharmacological treatment is limited to the use of a single drug, praziquantel (PZQ), despite reports of parasite resistance and low efficacy. It is therefore necessary to investigate new potential schistosomicidal compounds. In this study, we tested the efficacy of epiisopilosine (EPIIS) in a murine model of schistosomiasis...
2018: PloS One
https://www.readbyqxmd.com/read/29729507/rapid-experimental-measurements-of-physicochemical-properties-to-inform-models-and-testing
#10
Chantel I Nicolas, Kamel Mansouri, Katherine A Phillips, Christopher M Grulke, Ann M Richard, Antony J Williams, James Rabinowitz, Kristin K Isaacs, Alice Yau, John F Wambaugh
The structures and physicochemical properties of chemicals are important for determining their potential toxicological effects, toxicokinetics, and route(s) of exposure. These data are needed to prioritize the risk for thousands of environmental chemicals, but experimental values are often lacking. In an attempt to efficiently fill data gaps in physicochemical property information, we generated new data for 200 structurally diverse compounds, which were rigorously selected from the USEPA ToxCast chemical library, and whose structures are available within the Distributed Structure-Searchable Toxicity Database (DSSTox)...
May 2, 2018: Science of the Total Environment
https://www.readbyqxmd.com/read/29724015/a-review-of-environmental-contamination-and-health-risk-assessment-of-wastewater-use-for-crop-irrigation-with-a-focus-on-low-and-high-income-countries
#11
REVIEW
Sana Khalid, Muhammad Shahid, Irshad Bibi, Tania Sarwar, Ali Haidar Shah, Nabeel Khan Niazi
Population densities and freshwater resources are not evenly distributed worldwide. This has forced farmers to use wastewater for the irrigation of food crops. This practice presents both positive and negative effects with respect to agricultural use, as well as in the context of environmental contamination and toxicology. Although wastewater is an important source of essential nutrients for plants, many environmental, sanitary, and health risks are also associated with the use of wastewater for crop irrigation due to the presence of toxic contaminants and microbes...
May 1, 2018: International Journal of Environmental Research and Public Health
https://www.readbyqxmd.com/read/29709763/a-detailed-structural-study-of-cytotoxicity-effect-of-ionic-liquids-on-the-leukemia-rat-cell-line-ipc-81-by-three-dimensional-quantitative-structure-toxicity-relationship
#12
Saeedeh Rahimi Farahani, Mahmoud Reza Sohrabi, Jahan B Ghasemi
In the present study, a very thorough and in-depth three-dimensional quantitative structure-toxicity relationship (3D-QSTR) analysis has been implemented to make a correlation between the structural information of the ionic liquids (ILs) and their cytotoxicity towards Leukemia rat cell line IPC-81, as one of the ILs' toxicological consequences. To do this, alignment free GRid-INdependent Descriptors (GRINDs), which were derived from molecular interaction fields (MIFs), were correlated to the cytotoxicity values by partial least squares (PLS) and support vector regression (SVR)...
April 27, 2018: Ecotoxicology and Environmental Safety
https://www.readbyqxmd.com/read/29709519/cardiopulmonary-consequences-of-gestational-toxicant-exposure-symposium-overview-at-the-56th-annual-sot-meeting-baltimore-md
#13
Phoebe A Stapleton, Christopher J Wingard, Timothy R Nurkiewicz, Alison C Holloway, Judith T Zelikoff, Thomas B Knudsen, Lynette K Rogers
Xenobiotic exposures affect the maternal and/or in utero environment resulting in impairments in fetal development. During the period of rapid fetal growth, developing cardiovascular systems are especially vulnerable to their environment. Furthermore, fetal exposures can evoke changes in epigenetic signatures that result in permanent modifications in gene expression. This symposium focused on the intersection between maternal and fetal exposure and the developing cardiovascular system. The impact of maternal exposures on prenatal development is of major concern for regulatory agencies given the unique vulnerability of the embryo/fetus to environmental factors, the importance of vascular biology to maternal-fetal interactions, and the adverse consequences of vascular disruption to children's health...
April 27, 2018: Reproductive Toxicology
https://www.readbyqxmd.com/read/29705907/impact-of-selected-drugs-and-their-binary-mixtures-on-the-germination-of-sorghum-bicolor-sorgo-seeds
#14
Monika Wieczerzak, Błażej Kudłak, Jacek Namieśnik
The aim of this study was to assess the toxicological potential of binary drug mixtures and individual drugs under different pH conditions with different inorganic ion additions on the germination of Sorghum bicolor (sorgo) seeds. To assess whether the given drug mixtures were more phytotoxic than the individual compounds, concentration addition (CA) and independent action (IA) approaches were applied to estimate the predicted phytotoxicity values, followed by calculations of the MDR (model deviation factor) to determine the deviation from the predicted values...
April 29, 2018: Environmental Science and Pollution Research International
https://www.readbyqxmd.com/read/29704997/successful-proof-of-concept-of-a-micronucleus-genotoxicity-assay-on-reconstructed-epidermis-exhibiting-intrinsic-metabolic-activity
#15
Rola Barcham, Nicolas Orsini, Eric Andres, Alexander Hundt, Anne-Pascale Luzy
We investigated the commercially available Episkin LM™ reconstructed epidermis test system as a potential 3D model for human genotoxicity assessment by cytokinesis-block micronucleus assay to mitigate limitations of the currently accepted micronucleus test. We established appropriate culture conditions for cytokinesis-block micronucleus assay in maximizing the frequency of binucleated cells by choice of culture medium and calibration of the system exposure to the cytokinesis inhibitor Cytochalasin B, without affecting the basal frequency of micronuclei in the model...
May 2018: Mutation Research
https://www.readbyqxmd.com/read/29701277/review-article-therapeutic-bile-acids-and-the-risks-for-hepatotoxicity
#16
REVIEW
K Ashby, E E Navarro Almario, W Tong, J Borlak, R Mehta, M Chen
BACKGROUND: Bile acids play important roles in cholesterol metabolism and signal through farnesoid X receptor and G protein-coupled receptors. Given their importance in liver biology, bile acid therapy enables therapeutic applications beyond the treatment of cholestatic liver disease. However, predicting hepatotoxicity of bile acids in humans is obscured due to inconsistent extrapolations of animal data to humans. AIM: To review the evidence that could explain discordant bile acids hepatotoxicity observed in humans and animals...
April 27, 2018: Alimentary Pharmacology & Therapeutics
https://www.readbyqxmd.com/read/29697003/predicting-skin-sensitization-potential-of-organic-compounds-based-on-toxicity-enhancement-to-tetrahymena-pyriformis-fathead-minnow-and-daphnia-magna
#17
Weicheng Zhang, Libao Chen, Lunguang Yao
Skin sensitization is an important occupational health problem and immunotoxicity endpoint. Considering animal welfare and time and cost savings, many alternative approaches, such as those conducted in vitro, in silico, and in chemo, have been proposed and applied to predict skin sensitization of compounds. Toxicologically, sensitizers can elicit excess toxicity at greater levels than non-sensitizers due to their capacity to react with proteins/peptides. Based on this understanding, calculated toxicity enhancements (Te ) of 65 organic compounds from three in vitro bioassays, i...
December 2018: Journal of Immunotoxicology
https://www.readbyqxmd.com/read/29696086/investigating-the-bioavailability-of-graphene-quantum-dots-in-lung-tissues-via-fourier-transform-infrared-spectroscopy
#18
Tanveer A Tabish, Liangxu Lin, Muhammad Ali, Farhat Jabeen, Muhammad Ali, Rehana Iqbal, David W Horsell, Paul G Winyard, Shaowei Zhang
Biomolecular fractions affect the fate and behaviour of quantum dots (QDs) in living systems but how the interactions between biomolecules and QDs affect the bioavailability of QDs is a major knowledge gap in risk assessment analysis. The transport of QDs after release into a living organism is a complex process. The majority accumulate in the lungs where they can directly affect the inhalation process and lung architecture. Here, we investigate the bioavailability of graphene quantum dots (GQDs) to the lungs of rats by measuring the alterations in macromolecular fractions via Fourier transform infrared spectroscopy (FTIR)...
June 6, 2018: Interface Focus
https://www.readbyqxmd.com/read/29691116/exploring-the-q-marker-of-sweat-soaking-method-processed-radix-wikstroemia-indica-based-on-the-effect-toxicity-chemicals-study
#19
Guo Feng, Yun-Long Chen, Wei Li, Lai-Lai Li, Zeng-Guang Wu, Zi-Jun Wu, Yue Hai, Si-Chao Zhang, Chuan-Qi Zheng, Chang-Xiao Liu, Xin He
BACKGROUND: Radix Wikstroemia indica (RWI), named "Liao Ge Wang" in Chinese, is a kind of toxic Chinese herbal medicine (CHM) commonly used in Miao nationality of South China. "Sweat soaking method" processed RWI could effectively decrease its toxicity and preserve therapeutic effect. However, the underlying mechanism of processing is still not clear, and the Q-markers database for processed RWI has not been established. PURPOSE: Our study is to investigate and establish the quality evaluation system and potential Q-markers based on "effect-toxicity-chemicals" relationship of RWI for quality/safety assessment of "sweat soaking method" processing...
March 28, 2018: Phytomedicine: International Journal of Phytotherapy and Phytopharmacology
https://www.readbyqxmd.com/read/29678766/in-silico-toxicology-protocols
#20
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, Véronique 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 Kümmerer, 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
The present publication surveys several applications of in silico (i.e., computational) toxicology approaches across different industries and institutions. It highlights the need to develop standardized protocols when conducting toxicity-related predictions. This contribution articulates the information needed for protocols to support in silico predictions for major toxicological endpoints of concern (e.g., genetic toxicity, carcinogenicity, acute toxicity, reproductive toxicity, developmental toxicity) across several industries and regulatory bodies...
April 17, 2018: Regulatory Toxicology and Pharmacology: RTP
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