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Predictive toxicology

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https://www.readbyqxmd.com/read/28091709/use-of-in-silico-models-for-prioritization-of-heat-induced-food-contaminants-in-mutagenicity-and-carcinogenicity-testing
#1
Falko Frenzel, Thorsten Buhrke, Irina Wenzel, Jennifer Andrack, Jan Hielscher, Alfonso Lampen
Numerous Maillard reaction and lipid oxidation products are present in processed foods such as heated cereals, roasted meat, refined oils, coffee, and juices. Due to the lack of experimental toxicological data, risk assessment is hardly possible for most of these compounds. In the present study, an in silico approach was employed for the prediction of the toxicological endpoints mutagenicity and carcinogenicity on the basis of the structure of the respective compound, to examine (quantitative) structure-activity relationships for more than 800 compounds...
January 16, 2017: Archives of Toxicology
https://www.readbyqxmd.com/read/28089782/hepatic-co-cultures-in-vitro-reveal-suitable-to-detect-nrf2-mediated-oxidative-stress-responses-on-the-bladder-carcinogen-o-anisidine
#2
Franziska Wewering, Florent Jouy, Sükran Caliskan, Stefan Kalkhof, Martin von Bergen, Andreas Luch, Sebastian Zellmer
The azo dye o-anisidine is known as an industrial and environmental pollutant. Metabolites of o-anisidine remain in the liver for >24h. However, the toxicological impact of o-anisidine on the liver and its individual cell types, e.g., hepatocytes and immune cells, is currently poorly understood. A novel co-culture system, composed of HepG2 or Huh-7 cells, and differentiated THP-1 cells was used to study the metabolic capacity towards o-anisidine, and compared to primary murine hepatocytes which express high enzyme activities...
January 12, 2017: Toxicology in Vitro: An International Journal Published in Association with BIBRA
https://www.readbyqxmd.com/read/28088094/organ-on-a-chip-for-assessing-environmental-toxicants
#3
REVIEW
Soohee Cho, Jeong-Yeol Yoon
Man-made xenobiotics, whose potential toxicological effects are not fully understood, are oversaturating the already-contaminated environment. Due to the rate of toxicant accumulation, unmanaged disposal, and unknown adverse effects to the environment and the human population, there is a crucial need to screen for environmental toxicants. Animal models and in vitro models are ineffective models in predicting in vivo responses due to inter-species difference and/or lack of physiologically-relevant 3D tissue environment...
January 11, 2017: Current Opinion in Biotechnology
https://www.readbyqxmd.com/read/28069306/nitrated-polycyclic-aromatic-hydrocarbons-nitro-pahs-in-the-environment-a-review
#4
REVIEW
Benjamin A Musa Bandowe, Hannah Meusel
Nitrated polycyclic aromatic hydrocarbons (nitro-PAHs) are derivatives of PAHs with at least one nitro-functional group (-NO2) on the aromatic ring. The toxic effects of several nitro-PAHs are more pronounced than those of PAHs. Some nitro-PAHs are classified as possible or probable human carcinogens by the International Agency for Research on Cancer. Nitro-PAHs are released into the environment from combustion of carbonaceous materials (e.g. fossil fuels, biomass, waste) and post-emission transformation of PAHs...
January 6, 2017: Science of the Total Environment
https://www.readbyqxmd.com/read/28067858/analysis-of-microrna-expression-profiling-involved-in-mc-lr-induced-cytotoxicity-by-high-throughput-sequencing
#5
Junguo Ma, Yuanyuan Li, Lan Yao, Xiaoyu Li
In recent years, microRNAs (miRNAs) in toxicology have attracted great attention. However, the underlying mechanism of miRNAs in the cytotoxicity of microcystin-LR (MC-LR) is lacking. The objective of this study is to analyze miRNA profiling in HepG2 cells after 24 h of MC-LR-exposure to affirm whether and how miRNAs were involved in the cytotoxicity of MC-LR. The results showed that totally 21 and 37 miRNAs were found to be significantly altered in the MC-LR treated cells at concentrations of 10 and 50 μM, respectively, when compared to the control cells...
January 7, 2017: Toxins
https://www.readbyqxmd.com/read/28053075/refinement-reduction-and-replacement-of-animal-toxicity-tests-by-computational-methods
#6
Kevin A Ford
Widespread public and scientific interest in promoting the care and well-being of animals used for toxicity testing has given rise to improvements in animal welfare practices and views over time, as well as laws and regulations that support means to reduce, refine, and replace animal use (known as the 3Rs) in certain toxicity studies. One way these regulations continue to achieve their aim is by promoting the research, development, and application of alternative testing approaches to characterize potential toxicities either without animals or with minimal use...
December 2016: ILAR Journal
https://www.readbyqxmd.com/read/28053064/scientific-knowledge-and-technology-animal-experimentation-and-pharmaceutical-development
#7
Lewis B Kinter, Joseph J DeGeorge
Human discovery of pharmacologically active substances is arguably the oldest of the biomedical sciences with origins >3500 years ago. Since ancient times, four major transformations have dramatically impacted pharmaceutical development, each driven by advances in scientific knowledge, technology, and/or regulation: (1) anesthesia, analgesia, and antisepsis; (2) medicinal chemistry; (3) regulatory toxicology; and (4) targeted drug discovery. Animal experimentation in pharmaceutical development is a modern phenomenon dating from the 20th century and enabling several of the four transformations...
December 2016: ILAR Journal
https://www.readbyqxmd.com/read/28045255/application-of-a-fragment-based-reactivity-profiler-for-the-prediction-of-human-health-and-environmental-toxicity-endpoints-skin-sensitisation-potency-and-aquatic-toxicity
#8
David Jonathan Ebbrell, Judith Clare Madden, Mark T D Cronin, Terry Wayne Schultz, Steven J Enoch
Toxicological effects, such as skin sensitisation and aquatic toxicity, can occur as a result of covalent bond formation between electrophilic chemicals and biological nucleophiles. One common mechanism through which covalent bonds may form is Michael addition. In silico profilers, consisting of structural alerts, have been developed that are able to identify the potential for a chemical to act as a Michael acceptor. However, such in silico profilers provide no information on rate of covalent bond formation (reactivity)...
January 3, 2017: Chemical Research in Toxicology
https://www.readbyqxmd.com/read/28032691/fragment-prioritization-on-a-large-mutagenicity-dataset
#9
Matteo Floris, Giuseppa Raitano, Ricardo Medda, Emilio Benfenati
The identification of structural alerts is one of the simplest tools used for the identification of potentially toxic chemical compounds. Structural alerts have served as an aid to quickly identify chemicals that should be either prioritized for testing or for elimination from further consideration and use. In the recent years, the availability of larger datasets, often growing in the context of collaborative efforts and competitions, created the raw material needed to identify new and more accurate structural alerts...
December 29, 2016: Molecular Informatics
https://www.readbyqxmd.com/read/28032142/overlooking-relevant-confounders-in-the-assessment-of-pesticides-and-human-health-a-reply-to-mostafalou-and-abdollahi
#10
EDITORIAL
Keith Fluegge
Mostafalou and Abdollahi (Arch Toxicol, 2016. doi: 10.1007/s00204-016-1849-x ) have recently conducted a review exploring human exposure to pesticides and systematically highlighting known toxic mechanisms from these exposures. Their review is extensive and appraises the literature on pesticide toxicity in a number of domains, including neurotoxicity and developmental toxicity. However, as important as it may be to understand the toxicological potential of these chemicals in humans and other species, the role of these chemicals as proxies for other environmental exposures should not be excluded...
December 28, 2016: Archives of Toxicology
https://www.readbyqxmd.com/read/28031415/evaluation-of-batch-variations-in-induced-pluripotent-stem-cell-derived-human-cardiomyocytes-from-2-major-suppliers
#11
Jianhua Huo, Archana Kamalakar, Xi Yang, Beverly Word, Norman Stockbridge, Beverly Lyn-Cook, Li Pang
Drug-induced proarrhythmia is a major safety issue in drug development. Developing sensitive in vitro assays that can predict drug-induced cardiotoxicity in humans has been a challenge of toxicology research for decades. Recently, induced pluripotent stem cell-derived human cardiomyocytes (iPSC-hCMs) have become a promising model because they largely replicate the electrophysiological behavior of human ventricular cardiomyocytes. Patient-specific iPSC-hCMs have been proposed for personalized cardiac drug selection and adverse drug response prediction; however, many procedures are involved in cardiomyocytes differentiation and purification process, which may result in large line-to-line and batch-to-batch variations...
December 28, 2016: Toxicological Sciences: An Official Journal of the Society of Toxicology
https://www.readbyqxmd.com/read/28027711/molecular-modeling-and-statistical-analysis-in-the-design-of-derivatives-of-human-dipeptidyl-peptidase-iv
#12
Alison L E Pereira, Gabriela B Dos Santos, Márcia S F Franco, Leonardo B Federico, Carlos H T P da Silva, Cleydson B R Santos
Human Dipeptidyl Peptidase IV (hDDP-IV) has a considerable importance in inactivation of glucagon-like peptide-1 (GLP-1), which is related to type 2 diabetes. One approach for the treatment is the development of small hDDP-IV inhibitors. In order to design better inhibitors, we analyzed 5-(aminomethyl)-6-(2,4-dichlrophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine and a set of 24 molecules found in the BindingDB web database for model designing. The analysis of their molecular properties allowed the design of a Multiple Linear Regression Model for activity prediction...
December 28, 2016: Journal of Biomolecular Structure & Dynamics
https://www.readbyqxmd.com/read/28025810/application-of-a-combined-approach-to-identify-new-psychoactive-street-drugs-and-decipher-their-mechanisms-at-monoamine-transporters
#13
Felix P Mayer, Anton Luf, Constanze Nagy, Marion Holy, Rainer Schmid, Michael Freissmuth, Harald H Sitte
Psychoactive compounds can cause acute and long-term health problems and lead to addiction. In addition to well-studied and legally controlled compounds like cocaine, new psychoactive substances (NPS) are appearing in street drug markets as replacement strategies and legal alternatives. NPS are effectively marketed as "designer drugs" or "research chemicals" without any knowledge of their underlying pharmacological mode of action and their potential toxicological effects and obviously devoid of any registration process...
December 27, 2016: Current Topics in Behavioral Neurosciences
https://www.readbyqxmd.com/read/28017536/toxicological-potential-of-acyl-glucuronides-and-its-assessment
#14
REVIEW
Atsushi Iwamura, Miki Nakajima, Shingo Oda, Tsuyoshi Yokoi
Idiosyncratic drug toxicity (IDT) is a serious problem in drug development. Reactive metabolites are postulated to be one of the causes for IDT. Conjugated metabolites are generally non-reactive except for acyl glucuronides (AGs), which are sufficiently reactive to covalently bind to endogenous proteins. Thus, it has been suggested that AGs would contribute to IDT caused by carboxylic acid-containing drugs. Glucuronidation of a carboxylate residue is catalyzed by UDP-glucuronosyltransferase 1A and 2B isoforms...
November 23, 2016: Drug Metabolism and Pharmacokinetics
https://www.readbyqxmd.com/read/28017364/contrasting-effects-of-hypoxia-on-copper-toxicity-during-development-in-the-three-spined-stickleback-gasterosteus-aculeatus
#15
Jennifer A Fitzgerald, Ioanna Katsiadaki, Eduarda M Santos
Hypoxia is a global problem in aquatic systems and often co-occurs with pollutants. Despite this, little is known about the combined effects of these stressors on aquatic organisms. The objective of this study was to investigate the combined effects of hypoxia and copper, a toxic metal widespread in the aquatic environment. We used the three-spined stickleback (Gasterosteus aculeatus) as a model because of its environmental relevance and amenability for environmental toxicology studies. We focused on embryonic development as this is considered to be a sensitive life stage to environmental pollution...
December 22, 2016: Environmental Pollution
https://www.readbyqxmd.com/read/28009898/3d-qsar-predictions-for-bovine-serum-albumin-water-partition-coefficients-of-organic-anions-using-quantum-mechanically-based-descriptors
#16
Lukas Linden, Kai-Uwe Goss, Satoshi Endo
Ionic organic chemicals are a class of chemicals that is released in the environment in a large amount from anthropogenic sources. Among various chemical and biological processes, binding to serum albumin is particularly relevant for the toxicokinetic behavior of ionic chemicals. Several experimental studies showed that steric effects have a crucial influence on the sorption to bovine serum albumin (BSA). In this study, we investigated whether a 3D quantitative structure-activity relationship (3D-QSAR) model can accurately account for these steric effects by predicting the BSA-water partition coefficients (KBSA/water) of neutral and anionic organic chemicals...
December 22, 2016: Environmental Science. Processes & Impacts
https://www.readbyqxmd.com/read/28003636/data-intensive-drug-development-in-the-information-age-applications-of-systems-biology-pharmacology-toxicology
#17
Naoki Kiyosawa, Sunao Manabe
Pharmaceutical companies continuously face challenges to deliver new drugs with true medical value. R&D productivity of drug development projects depends on 1) the value of the drug concept and 2) data and in-depth knowledge that are used rationally to evaluate the drug concept's validity. A model-based data-intensive drug development approach is a key competitive factor used by innovative pharmaceutical companies to reduce information bias and rationally demonstrate the value of drug concepts. Owing to the accumulation of publicly available biomedical information, our understanding of the pathophysiological mechanisms of diseases has developed considerably; it is the basis for identifying the right drug target and creating a drug concept with true medical value...
2016: Journal of Toxicological Sciences
https://www.readbyqxmd.com/read/27996252/the-formation-and-occurrence-of-n-chloro-2-2-dichloroacetamide-a-previously-overlooked-nitrogenous-disinfection-byproduct-in-chlorinated-drinking-waters
#18
Yun Yu, David A Reckhow
Haloacetamides (HAMs) are a class of newly identified nitrogenous disinfection byproducts (N-DBPs) whose occurrence in drinking waters has recently been reported in several DBP surveys. As the most prominent HAM species, it is commonly acknowledged that 2,2-dichloroacetamide (DCAM) is mainly generated from dichloroacetonitrile (DCAN) hydrolysis because the concentrations of these two compounds are often well correlated. Instead of DCAM, a previously unreported N-DBP, N-chloro-2,2-dichloroacetamide (N-Cl-DCAM), was confirmed in this study as the actual DCAN degradation product in chlorinated drinking waters...
December 20, 2016: Environmental Science & Technology
https://www.readbyqxmd.com/read/27995532/safety-profile-based-on-concordance-of-nonclinical-toxicity-and-clinical-adverse-drug-reactions-for-blood-cancer-drugs-approved-in-japan
#19
Sachie Kubota, Kazuyuki Saito, Shunsuke Ono, Yasuo Kodama
BACKGROUND: In drug development, animal toxicology data are very important for the evaluation of clinical safety. We quantitatively assessed the safety profiles of blood cancer drugs approved in Japan from category I (high) to V (low). We examined the ratios of drug exposure in animals at the no observed adverse effect level to those in humans at the expected therapeutic dose. In addition, qualitative analysis of the relationship between toxicological findings and adverse drug reactions (ADRs) is one of the primary approaches for determining the risk-benefit profile of a pharmaceutical...
December 19, 2016: Drugs in R&D
https://www.readbyqxmd.com/read/27995293/comparative-analysis-of-transcriptional-profile-changes-in-larval-zebrafish-exposed-to-zinc-oxide-nanoparticles-and-zinc-sulfate
#20
Ryeo-Ok Kim, Jin Soo Choi, Byoung-Chul Kim, Woo-Keun Kim
Many studies of the toxic effects of zinc oxide nanoparticles (ZnO NPs) in aquatic organisms have been performed because of increasing ZnO NP use. However, the toxicological pathways are not understood. In this study, ZnO NPs were found to be more toxic than ZnSO4 to zebrafish larvae, but ZnO NP toxicity did not involve transcript alterations. Biological processes affected by ZnO NPs and ZnSO4 were investigated by performing ingenuity pathway analysis on differently expressed genes in larvae exposed to sub-lethal ZnO NP and ZnSO4 concentrations...
December 19, 2016: Bulletin of Environmental Contamination and Toxicology
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