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Predictive toxicology

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https://www.readbyqxmd.com/read/28195731/nucleophilic-aromatic-substitution-reactions-described-by-the-local-electron-attachment-energy
#1
Joakim Halldin Stenlid, Tore Brinck
A local multi-orbital electrophilicity descriptor, the local electron attachment energy [E(r)], is used to study the nucleophilic aromatic substitution reactions of SNAr and VNS (vicarious nucleophilic substitution). The E(r) considers all virtual orbitals below the free electron limit and is determined on the molecular isodensity contour of 0.004 a.u. Good (R2=0.83) to excellent (R2=0.98) correlations are found between descriptor values and experimental reactivity data for six series of electron-deficient arenes...
February 14, 2017: Journal of Organic Chemistry
https://www.readbyqxmd.com/read/28195061/overview-of-the-preclinical-pharmacological-properties-of-nigella-sativa-black-seeds-a-complementary-drug-with-historical-and-clinical-significance
#2
E Z Dajani, T G Shahwan, N E Dajani
Nigella sativa (N. sativa, black seeds; or sometimes known by many other names such as the blessed seed by the Arabs, black cumin in the Holy Bible, black caraway and Kalonji in South Asia) has been traditionally used for many years not only as a food but also as complementary drug. It is the objective of this communication to review the evidence-based pre-clinical pharmacological actions of N. sativa as a basis of its existing and potential new human clinical uses. Primary PubMed literature searches and secondary Medline searches were conducted to define N...
December 2016: Journal of Physiology and Pharmacology: An Official Journal of the Polish Physiological Society
https://www.readbyqxmd.com/read/28194231/skinsensdb-a-curated-database-for-skin-sensitization-assays
#3
Chia-Chi Wang, Ying-Chi Lin, Shan-Shan Wang, Chieh Shih, Yi-Hui Lin, Chun-Wei Tung
Skin sensitization is an important toxicological endpoint for chemical hazard determination and safety assessment. Prediction of chemical skin sensitizer had traditionally relied on data from rodent models. The development of the adverse outcome pathway (AOP) and associated alternative in vitro assays have reshaped the assessment of skin sensitizers. The integration of multiple assays as key events in the AOP has been shown to have improved prediction performance. Current computational models to predict skin sensitization mainly based on in vivo assays without incorporating alternative in vitro assays...
2017: Journal of Cheminformatics
https://www.readbyqxmd.com/read/28193589/head-kidney-liver-and-skin-histopathology-and-gene-expression-in-gilthead-seabream-sparus-aurata-l-exposed-to-highly-polluted-marine-sediments-from-portman-bay-spain
#4
Said Ben Hamed, Francisco Guardiola, Alberto Cuesta, Salvadora Martínez, María José Martínez-Sánchez, Carmen Pérez-Sirvent, María Ángeles Esteban
Biomarkers have become crucial tools in modern environmental assessment as they can help to predict magnitude of pollution. The head-kidney (HK) and liver (hematopoietic and xenobiotic metabolism organs, respectively) are the key organs in all fish toxicological studies, although the skin has received less attention in this respect. The impact of two different types of polluted sediment collected from Portman Bay (Spain) on HK, liver and skin gene expression in gilthead seabream (Sparus aurata L.) exposed for two weeks to the sediments was determined by real time-PCR...
February 4, 2017: Chemosphere
https://www.readbyqxmd.com/read/28185575/integration-of-metabolomics-lipidomics-and-clinical-data-using-a-machine-learning-method
#5
Animesh Acharjee, Zsuzsanna Ament, James A West, Elizabeth Stanley, Julian L Griffin
BACKGROUND: The recent pandemic of obesity and the metabolic syndrome (MetS) has led to the realisation that new drug targets are needed to either reduce obesity or the subsequent pathophysiological consequences associated with excess weight gain. Certain nuclear hormone receptors (NRs) play a pivotal role in lipid and carbohydrate metabolism and have been highlighted as potential treatments for obesity. This realisation started a search for NR agonists in order to understand and successfully treat MetS and associated conditions such as insulin resistance, dyslipidaemia, hypertension, hypertriglyceridemia, obesity and cardiovascular disease...
November 22, 2016: BMC Bioinformatics
https://www.readbyqxmd.com/read/28184298/recent-advances-in-understanding-assessing-toxicity-to-the-epigenome
#6
REVIEW
Kevin Sweder
The ability of non-genotoxic agents to induce cancer has been documented and clearly requires a reassessment of testing for environmental and human safety. Drug safety testing has historically relied on test batteries designed to detect DNA damage leading to mutation and cancer. The standard genetic toxicology testing battery has been a reliable tool set to identify small molecules/chemicals as hazards that could lead to genetic changes in organisms and induction of cancer. While pharmaceutical companies and regulatory agencies have extensively used the standard battery, it is not suitable for compounds that may induce epigenetic changes...
2017: F1000Research
https://www.readbyqxmd.com/read/28177949/progress-with-structure-activity-relationship-modelling-of-occupational-chemical-respiratory-sensitizers
#7
Martin J Seed, Raymond M Agius
PURPOSE OF REVIEW: This appraises currently available computer-based ('in silico') models relating the molecular structure of low molecular weight compounds to their respiratory sensitization hazard. The present review places focus on the two main applications of such structure--activity relationship (SAR) models: hypotheses on disease mechanisms and toxicological prediction. RECENT FINDINGS: Analyses of the chemical structures of low molecular weight organic compounds known to have caused occupational asthma has led to the development of mechanistic alerts usually based on electrophilic reaction chemistry and protein cross-linking potential...
February 7, 2017: Current Opinion in Allergy and Clinical Immunology
https://www.readbyqxmd.com/read/28174625/sex-and-age-differences-in-the-expression-of-liver-micrornas-during-the-life-span-of-f344-rats
#8
Joshua C Kwekel, Vikrant Vijay, Tao Han, Carrie L Moland, Varsha G Desai, James C Fuscoe
BACKGROUND: Physiological factors such as age and sex have been shown to be risk factors for adverse effects in the liver, including liver diseases and drug-induced liver injury. Previously, we have reported age- and sex-related significant differences in hepatic basal gene expression in rats during the life span that may be related to susceptibility to such adverse effects. However, the underlying mechanisms of the gene expression changes were not fully understood. In recent years, increasing evidence for epigenetic mechanisms of gene regulation has fueled interest in the role of microRNAs (miRNAs) in toxicogenomics and biomarker discovery...
2017: Biology of Sex Differences
https://www.readbyqxmd.com/read/28168668/systems-biology-to-support-nanomaterial-grouping
#9
Christian Riebeling, Harald Jungnickel, Andreas Luch, Andrea Haase
The assessment of potential health risks of engineered nanomaterials (ENMs) is a challenging task due to the high number and great variety of already existing and newly emerging ENMs. Reliable grouping or categorization of ENMs with respect to hazards could help to facilitate prioritization and decision making for regulatory purposes. The development of grouping criteria, however, requires a broad and comprehensive data basis. A promising platform addressing this challenge is the systems biology approach. The different areas of systems biology, most prominently transcriptomics, proteomics and metabolomics, each of which provide a wealth of data that can be used to reveal novel biomarkers and biological pathways involved in the mode-of-action of ENMs...
2017: Advances in Experimental Medicine and Biology
https://www.readbyqxmd.com/read/28168667/literature-review-of-q-sar-modelling-of-nanomaterial-toxicity
#10
Ceyda Oksel, Cai Y Ma, Jing J Liu, Terry Wilkins, Xue Z Wang
Despite the clear benefits that nanotechnology can bring to various sectors of industry, there are serious concerns about the potential health risks associated with engineered nanomaterials (ENMs), intensified by the limited understanding of what makes ENMs toxic and how to make them safe. As the use of ENMs for commercial purposes and the number of workers/end-users being exposed to these materials on a daily basis increases, the need for assessing the potential adverse effects of multifarious ENMs in a time- and cost-effective manner becomes more apparent...
2017: Advances in Experimental Medicine and Biology
https://www.readbyqxmd.com/read/28153529/ambient-ozone-and-incident-diabetes-a-prospective-analysis-in-a-large-cohort-of-african-american-women
#11
Michael Jerrett, Robert Brook, Laura F White, Richard T Burnett, Jeffrey Yu, Jason Su, Edmund Seto, Julian Marshall, Julie R Palmer, Lynn Rosenberg, Patricia F Coogan
BACKGROUND: Ozone is a ubiquitous air pollutant with increasing concentrations in many populous regions. Toxicological studies show that ozone can cause oxidative stress and increase insulin resistance. These pathways may contribute to metabolic changes and diabetes formation. In this paper, we investigate the association between ozone and incident type 2 diabetes in a large cohort of African American women. METHODS: We used Cox proportional hazards models to calculate hazard ratios (HRs) for incident type 2 diabetes associated with exposure to ozone in a cohort of 45,231 African American women living in 56 metropolitan areas across the United States...
January 30, 2017: Environment International
https://www.readbyqxmd.com/read/28153528/incorporating-toxcast-and-tox21-datasets-to-rank-biological-activity-of-chemicals-at-superfund-sites-in-north-carolina
#12
Sloane K Tilley, David M Reif, Rebecca C Fry
BACKGROUND: The Superfund program of the Environmental Protection Agency (EPA) was established in 1980 to address public health concerns posed by toxic substances released into the environment in the United States. Forty-two of the 1328 hazardous waste sites that remain on the Superfund National Priority List are located in the state of North Carolina. METHODS: We set out to develop a database that contained information on both the prevalence and biological activity of chemicals present at Superfund sites in North Carolina...
January 30, 2017: Environment International
https://www.readbyqxmd.com/read/28147486/validation-of-multiparametric-high-content-screening-assay-for-predictive-investigative-cytotoxicity-evidence-from-technology-transfer-studies-and-literature-review
#13
Peter James O'Brien, Anna Edvardsson
A multiparametric, live-cell, high-content-screening (HCS) cytotoxicity assay was first demonstrated in 2006 (Arch Toxicol 80, 580-604) to be highly concordant with human hepatotoxicity, including idiosyncratic hepatotoxicities, and other target organ toxicities, in contrast to historical assays. The success of the assay was attributed to its simultaneous measurement of multiple, appropriate "cytobiomarkers; use of human cells with xenometabolic competence for toxicities mediated by metabolites, 72-hour exposure to enable expression of slower-acting toxicants, exposure to a wide-range of concentrations, up to 30- to 100-fold the efficacious concentration, and normalising the in vitro cytotoxic concentration to an estimate of the in vivo concentration of exposure...
February 2, 2017: Chemical Research in Toxicology
https://www.readbyqxmd.com/read/28144825/a-transcriptomic-study-suggesting-human-ipsc-derived-hepatocytes-potentially-offer-a-better-in-vitro-model-of-hepatotoxicity-than-most-hepatoma-cell-lines
#14
Xiugong Gao, Yitong Liu
Hepatocytes derived from human induced pluripotent stem cells (iPSCs) hold great promise as an in vitro liver model by virtue of their unlimited long-term supply, stability and consistency in functionality, and affordability of donor diversity. However, the suitability of iPSC-derived hepatocytes (iPSC-Heps) for toxicology studies has not been fully validated. In the current study, we characterized global gene expression profiles of iPSC-Heps in comparison to those of primary human hepatocytes (PHHs) and several human hepatoma cell lines (HepaRG, HuH-7, HepG2, and HepG2/C3A)...
January 31, 2017: Cell Biology and Toxicology
https://www.readbyqxmd.com/read/28140510/improving-risk-assessment-of-color-additives-in-medical-device-polymers
#15
Vaishnavi Chandrasekar, Dustin W Janes, Christopher Forrey, David M Saylor, Akhil Bajaj, Timothy V Duncan, Jiwen Zheng, Kausar B Riaz Ahmed, Brendan J Casey
Many polymeric medical device materials contain color additives which could lead to adverse health effects. The potential health risk of color additives may be assessed by comparing the amount of color additive released over time to levels deemed to be safe based on available toxicity data. We propose a conservative model for exposure that requires only the diffusion coefficient of the additive in the polymer matrix, D, to be specified. The model is applied here using a model polymer (poly(ether-block-amide), PEBAX 2533) and color additive (quinizarin blue) system...
January 31, 2017: Journal of Biomedical Materials Research. Part B, Applied Biomaterials
https://www.readbyqxmd.com/read/28137240/ascidians-an-emerging-marine-model-for-drug-discovery-and-screening
#16
Rémi Dumollard, Ievgeniia Gazo, Isa D L Gomes, Lydia Besnardeau, Alex McDougall
Ascidians (tunicates; sea squirts) are marine animals which provide a source of diverse, bioactive natural products, and a model for toxicity screenings. Compounds isolated from ascidians comprise an approved anti-tumor drug and many others are potent drug leads. Furthermore, the use of invertebrate embryos for toxicological screening tests or analysis offers the possibility to image a large number of samples for high throughput screens. Ascidians are members of a sister clade to the vertebrates and make a vertebrate-like tadpole larva composed of less than 3000 cells in 18 hours...
January 29, 2017: Current Topics in Medicinal Chemistry
https://www.readbyqxmd.com/read/28131079/-1-h-nmr-based-metabolomics-reveals-sub-lethal-toxicity-of-a-mixture-of-diabetic-and-lipid-regulating-pharmaceuticals-on-amphibian-larvae
#17
Steven D Melvin, Leesa J Habener, Frederic D L Leusch, Anthony R Carroll
Pharmaceuticals are widely used for the treatment of various physical and psychological ailments. Due to incomplete removal during sewage treatment many pharmaceuticals are frequently detected in aquatic waterways at trace concentrations. The diversity of pharmaceutical contaminants and potential for complex mixtures to occur makes it very difficult to predict the toxicity of these compounds on wildlife, and robust methods are therefore needed to explore sub-lethal effects. Metabolic syndrome is one of the most widespread health concerns currently facing the human population, and various drugs, including anti-diabetic medications and lipid- and cholesterol-lowering fibrates and statins, are widely prescribed as treatment...
March 2017: Aquatic Toxicology
https://www.readbyqxmd.com/read/28111421/combined-approaches-using-aops-and-big-data-to-find-potential-diseases-associated-with-humidifier-disinfectant
#18
Jong-Han Leem, Kyu Hyuck Chung
According to previous survey, about 2 million of people were expected to suffer from toxic effects due to humidifier disinfectant, regardless of healing or not. Extremely small group are recognized as humidifier disinfectants??victims. Up to now, previous research tried to focus on interstitial fibrosis on terminal bronchiole because it is specific finding, compared with other diseases. To figure out overall effects from humidifier disinfectants, we recommend adverse outcome pathways (AOPs) as new approach...
December 23, 2016: Environmental Health and Toxicology
https://www.readbyqxmd.com/read/28109972/biological-responses-to-phenylurea-herbicides-in-fish-and-amphibians-new-directions-for-characterizing-mechanisms-of-toxicity
#19
Vicki L Marlatt, Christopher J Martyniuk
Urea-based herbicides are applied in agriculture to control broadleaf and grassy weeds, acting to either inhibit photosynthesis at photosystem II (phenylureas) or to inhibit acetolactate synthase acetohydroxyacid synthase (sulfonylureas). While there are different chemical formulas for urea-based herbicides, the phenylureas are a widely used class in North America and have been detected in aquatic environments due to agricultural run-off. Here, we summarize the current state of the literature, synthesizing data on phenylureas and their biological effects in two non-target animals, fish and amphibians, with a primary focus on diuron and linuron...
January 19, 2017: Comparative Biochemistry and Physiology. Toxicology & Pharmacology: CBP
https://www.readbyqxmd.com/read/28109217/the-hydration-structure-of-carbon-monoxide-by-ab-initio-methods
#20
Ernest Awoonor-Williams, Christopher N Rowley
The solvation of carbon monoxide (CO) in liquid water is important for understanding its toxicological effects and biochemical roles. In this paper, we use ab initio molecular dynamics (AIMD) and CCSD(T)-F12 calculations to assess the accuracy of the Straub and Karplus molecular mechanical (MM) model for CO(aq). The CCSD(T)-F12 CO-H2O potential energy surfaces show that the most stable structure corresponds to water donating a hydrogen bond to the C center. The MM-calculated surface incorrectly predicts that the O atom is a stronger hydrogen bond acceptor than the C atom...
January 21, 2017: Journal of Chemical Physics
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