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https://www.readbyqxmd.com/read/28527150/development-of-in-silico-protocols-to-predict-structural-insights-into-the-metabolic-activation-pathways-of-xenobiotics
#1
M Kalim A Khan, Salman Akhtar, Jamal M Arif
To establish in silico model to predict the structural insight into the metabolic bioactivation pathway of xenobiotics, we considered two specific and one non-specific mammary procarcinogen [e.g., dibenzo[a,l]pyrene (DBP), 7,12-dimethylbenz[a]anthracene (DMBA), and benzo[a]pyrene (BP)]. The CYP1A1, 1B1, 2C9, 1A2 and 2B6 reported in wet-lab studies to actively metabolize DBP also showed strong binding energies (kcal/mol) of -11.50, -10.67, -10.37, -9.76 and -9.72, respectively, with inhibition constants ranging between 0...
May 19, 2017: Interdisciplinary Sciences, Computational Life Sciences
https://www.readbyqxmd.com/read/28527140/effect-of-tannery-effluent-on-oxidative-status-of-brain-structures-and-liver-of-rodents
#2
Felipe Dos Santos Moysés, Karine Bertoldi, Viviane Rostirola Elsner, Laura Reck Cechinel, Carla Basso, Simone Stülp, Marco Antônio Siqueira Rodrigues, Ionara Rodrigues Siqueira
Oxidative stress has been considered as a central mechanism of toxicity induced by xenobiotics. Previously, it was demonstrated that mice exposed to tannery effluent showed an anxiety-like behavior, without any comparable behavioral effects in rats. The aim of the present study was to investigate the impact of tannery wastewater on oxidative status in in vitro and in vivo assays with two mammal species, mice and rats. Specifically, homogenates of two brain areas and the liver were incubated with tannery wastewater; reactive species and lipid peroxidation levels and antioxidant enzyme activities were detected...
May 19, 2017: Environmental Science and Pollution Research International
https://www.readbyqxmd.com/read/28527047/dietary-ascorbic-acid-reduced-micronucleus-and-nuclear-abnormalities-in-clarias-gariepinus-burchell-1822-exposed-to-hospital-effluent
#3
Chibuisi G Alimba, Raphael D Ajiboye, Olakunle S Fagbenro
Hospital effluents contain myriad of mutagens and genotoxins capable of increasing DNA damage in aquatic biota. African mudfish, Clarias gariepinus, are exposed to genotoxins when cultured in swamps and derelict water bodies often contaminated by effluents. Moreover, its DNA is susceptible to xenobiotic-induced lesions since it lacks L-gulonolactone oxidase and hence cannot synthesize L-ascorbic acid. This study investigated 96-h acute toxicity and protective effects of dietary ascorbic acid (AA) against micronucleus (MN) and abnormal nuclear (NAs) formation in C...
May 19, 2017: Fish Physiology and Biochemistry
https://www.readbyqxmd.com/read/28525281/interaction-of-7-alkoxycoumarins-with-the-aryl-hydrocarbon-receptor
#4
Marco Gargaro, Francesco Epifano, Serena Fiorito, Vito Alessandro Taddeo, Salvatore Genovese, Matteo Pirro, Antonella Turco, Paolo Puccetti, Carsten B Schmidt-Weber, Francesca Fallarino
The aryl hydrocarbon receptor (AhR) is a transcription factor activated by a vast array of natural and synthetic ligands. It plays a pivotal role in numerous physiological and pathological responses, such as cell proliferation and differentiation, induction of xenobiotic metabolizing enzymes, response to environmental toxins, and several others. In this study, we investigated the ability of some natural compounds (oxyprenylated ferulic acid and umbelliferone derivatives) and their semisynthetic analogues (e...
May 19, 2017: Journal of Natural Products
https://www.readbyqxmd.com/read/28525266/gliotoxin-biosynthesis-structure-mechanism-and-metal-promiscuity-of-carboxypeptidase-glij
#5
Antoine Marion, Michael Groll, Daniel H Scharf, Kirstin Scherlach, Manuel Glaser, Holger Sievers, Michael Schuster, Christian Hertweck, Axel A Brakhage, Iris Antes, Eva M Huber
The formation of glutathione (GSH) conjugates, best known from the detoxification of xenobiotics, is a widespread strategy to incorporate sulfur into biomolecules. The biosynthesis of gliotoxin, a virulence factor of the human pathogenic fungus Aspergillus fumigatus, involves attachment of two GSH molecules and their sequential decomposition to yield two reactive thiol groups. The degradation of the GSH moieties requires the activity of the Cys-Gly carboxypeptidase GliJ, for which we describe the X-ray structure here...
May 19, 2017: ACS Chemical Biology
https://www.readbyqxmd.com/read/28524356/association-between-yap-expression-in-neoplastic-and-non-neoplastic-breast-tissue-with-arsenic-urinary-levels
#6
Gladis Michel-Ramirez, Rogelio Recio-Vega, Guadalupe Ocampo-Gomez, Eduardo Palacios-Sanchez, Manuel Delgado-Macias, Manuel Delgado-Gaona, Robert Clark Lantz, Jay Gandolfi, Tania Gonzalez-Cortes
The Hippo pathway regulates cell proliferation and apoptosis and it has been noted that loss of critical components of this pathway can lead to uncontrolled cell growth. Yes-associated protein (YAP) is an important component of this Hippo pathway because YAP is the nuclear effector of the Hippo tumor suppressor pathway and it is crucial for the response to oxidative stress induced by cellular process and by different xenobiotics, including arsenic. It has been proposed that YAP dysregulation can contribute to a malignant cellular phenotype acting as both a tumor suppressor and an oncogene...
May 19, 2017: Journal of Applied Toxicology: JAT
https://www.readbyqxmd.com/read/28524082/cellular-repair-of-dna-dna-cross-links-induced-by-1-2-3-4-diepoxybutane
#7
Lisa N Chesner, Amanda Degner, Dewakar Sangaraju, Shira Yomtoubian, Susith Wickramaratne, Bhaskar Malayappan, Natalia Tretyakova, Colin Campbell
Xenobiotic-induced interstrand DNA-DNA cross-links (ICL) interfere with transcription and replication and can be converted to toxic DNA double strand breaks. In this work, we investigated cellular responses to 1,4-bis-(guan-7-yl)-2,3-butanediol (bis-N7G-BD) cross-links induced by 1,2,3,4-diepoxybutane (DEB). High pressure liquid chromatography electrospray ionization tandem mass spectrometry (HPLC-ESI⁺-MS/MS) assays were used to quantify the formation and repair of bis-N7G-BD cross-links in wild-type Chinese hamster lung fibroblasts (V79) and the corresponding isogenic clones V-H1 and V-H4, deficient in the XPD and FANCA genes, respectively...
May 18, 2017: International Journal of Molecular Sciences
https://www.readbyqxmd.com/read/28523395/evaluating-the-association-between-body-weight-and-the-intestinal-microbiota-of-weaned-piglets-via-16s-rrna-sequencing
#8
Geon Goo Han, Jun-Yeong Lee, Gwi-Deuk Jin, Jongbin Park, Yo Han Choi, Byung Jo Chae, Eun Bae Kim, Yun-Jaie Choi
Due to the ban on the use of antimicrobial growth promoters in livestock feeds, understanding the relationship between intestinal microbiota and the physiology of the host has become very important for improving livestock performance. In this study, we investigated the relationship between intestinal microbiota and body weights of weaned piglets. Lighter (n = 9) and heavier (n = 9) 9-week-old weaned piglets were selected from approximately one hundred individuals based on their body weights. Their fecal microbial communities were analyzed by sequencing the V4 region of the 16S rRNA gene...
May 18, 2017: Applied Microbiology and Biotechnology
https://www.readbyqxmd.com/read/28521423/molecular-dysexpression-in-gastric-cancer-revealed-by-integrated-analysis-of-transcriptome-data
#9
Xiaomei Li, Weiwei Dong, Xueling Qu, Huixia Zhao, Shuo Wang, Yixin Hao, Qiuwen Li, Jianhua Zhu, Min Ye, Wenhua Xiao
Gastric cancer (GC) is often diagnosed in the advanced stages and is associated with a poor prognosis. Obtaining an in depth understanding of the molecular mechanisms of GC has lagged behind compared with other cancers. This study aimed to identify candidate biomarkers for GC. An integrated analysis of microarray datasets was performed to identify differentially expressed genes (DEGs) between GC and normal tissues. Gene ontology and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses were then performed to identify the functions of the DEGs...
May 2017: Oncology Letters
https://www.readbyqxmd.com/read/28521388/non-targeted-high-resolution-mass-spectrometry-strategy-for-simultaneous-monitoring-of-xenobiotics-and-endogenous-compounds-in-green-sea-turtles-on-the-great-barrier-reef
#10
Amy L Heffernan, Maria M Gómez-Ramos, Caroline Gaus, Soumini Vijayasarathy, Ian Bell, Christine Hof, Jochen F Mueller, Maria J Gómez-Ramos
Chemical contamination poses a threat to ecosystem, biota and human health, and identifying these hazards is a complex challenge. Traditional hazard identification relies on a priori-defined targets of limited chemical scope, and is generally inappropriate for exploratory studies such as explaining toxicological effects in environmental systems. Here we present a non-target high resolution mass spectrometry environmental monitoring study with multivariate statistical analysis to simultaneously detect biomarkers of exposure (e...
May 14, 2017: Science of the Total Environment
https://www.readbyqxmd.com/read/28520411/alignment-based-prediction-of-sites-of-metabolism
#11
Christina de Bruyn Kops, Nils-Ole Friedrich, Johannes Kirchmair
Prediction of metabolically labile atom positions in a molecule (sites of metabolism) is a key component of the simulation of xenobiotic metabolism as a whole, providing crucial information for the development of safe and effective drugs. In 2008, an exploratory study was published in which sites of metabolism were derived based on molecular shape- and chemical feature-based alignment to a molecule whose site of metabolism (SoM) had been determined by experiments. We present a detailed analysis of the breadth of applicability of alignment-based SoM prediction, including transfer of the approach from a structure- to ligand-based method and extension of the applicability of the models from cytochrome P450 2C9 to all cytochrome P450 isozymes involved in drug metabolism...
May 18, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/28515321/flavin-containing-monooxygenases-in-aging-and-disease-emerging-roles-for-ancient-enzymes
#12
Ryan Rossner, Matt Kaeberlein, Scott F Leiser
Flavin- containing monooxygenases (FMOs) are primarily studied as xenobiotic metabolizing enzymes with a prominent role in drug metabolism. In contrast, endogenous functions and substrates of FMOs are less well understood. A growing body of recent evidence, however, implicates FMOs in aging, several diseases, and metabolic pathways. The evidence suggests an important role for these well- conserved proteins in multiple processes and raises questions about the endogenous substrate(s) and regulation of FMOs. Here, we present an overview of evidence for FMOs' involvement in aging and disease, discussing the biological context and arguing for increased investigation into the function of these enzymes...
May 17, 2017: Journal of Biological Chemistry
https://www.readbyqxmd.com/read/28514840/plastics-in-the-north-atlantic-garbage-patch-a-boat-microbe-for-hitchhikers-and-plastic-degraders
#13
Debroas Didier, Mone Anne, Ter Halle Alexandra
Plastic is a broad name given to different polymers with high molecular weight that impact wildlife. Their fragmentation leads to a continuum of debris sizes (meso to microplastics) entrapped in gyres and colonized by microorganisms. In the present work, the structure of eukaryotes, bacteria and Archaea was studied by a metabarcoding approach, and statistical analysis associated with network building was used to define a core microbiome at the plastic surface. Most of the bacteria significantly associated with the plastic waste originated from non-marine ecosystems, and numerous species can be considered as hitchhikers, whereas others act as keystone species (e...
May 13, 2017: Science of the Total Environment
https://www.readbyqxmd.com/read/28513167/quercetin-luteolin-phloretin-and-morin-are-dietary-flavonoid-inhibitors-of-monocarboxylate-transporter-6
#14
Robert Spencer Jones, Mark Parker, Marilyn Emily Morris
Monocarboxylate transporter 6 (MCT6; SLC16A5) has been recognized for its role as a xenobiotic transporter, with characterized substrates probenecid, bumetanide, and nateglinide. To date, the impact of commonly ingested dietary compounds on MCT6 function has not been investigated and therefore, the objective of this study was to evaluate a variety of flavonoids for their potential MCT6-specific interactions. Flavonoids are a large group of polyphenolic phytochemicals found in commonly consumed plant-based products that have been recognized for their dietary health benefits...
May 17, 2017: Molecular Pharmaceutics
https://www.readbyqxmd.com/read/28510779/modelling-foetal-exposure-to-maternal-smoking-using-hepatoblasts-from-pluripotent-stem-cells
#15
Baltasar Lucendo-Villarin, Panagiotis Filis, Madeleine J Swortwood, Marilyn A Huestis, Jose Meseguer-Ripolles, Kate Cameron, John P Iredale, Peter J O'Shaughnesy, Paul A Fowler, David C Hay
The liver is a dynamic organ which is both multifunctional and highly regenerative. A major role of the liver is to process both endo and xenobiotics. Cigarettes are an example of a legal and widely used drug which can cause major health problems for adults and constitute a particular risk to the foetus, if the mother smokes during pregnancy. Cigarette smoke contains a complex mixture of thousands of different xenobiotics, including nicotine and polycyclic aromatic hydrocarbons. These affect foetal development in a sex-specific manner, inducing sex-dependant molecular responses in different organs...
May 16, 2017: Archives of Toxicology
https://www.readbyqxmd.com/read/28510041/the-keap1-nrf2-pathway-promising-therapeutic-target-to-counteract-ros-mediated-damage-in-cancers-and-neurodegenerative-diseases
#16
REVIEW
Prashant Deshmukh, Sruthi Unni, Gopinatha Krishnappa, Balasundaram Padmanabhan
The overproduction of reactive oxygen species (ROS) generates oxidative stress in cells. Oxidative stress results in various pathophysiological conditions, especially cancers and neurodegenerative diseases (NDD). The Keap1-Nrf2 [Kelch-like ECH-associated protein 1-nuclear factor (erythroid-derived 2)-like 2] regulatory pathway plays a central role in protecting cells against oxidative and xenobiotic stresses. The Nrf2 transcription factor activates the transcription of several cytoprotective genes that have been implicated in protection from cancer and NDD...
February 2017: Biophysical Reviews
https://www.readbyqxmd.com/read/28507582/decreased-activity-of-butyrylcholinesterase-in-blood-plasma-of-patients-with-chronic-obstructive-pulmonary-disease
#17
Paulina Sicinska, Bozena Bukowska, Aneta Pajak, Aneta Koceva-Chyla, Tadeusz Pietras, Piotr Nizinkowski, Paweł Gorski, Maria Koter-Michalak
INTRODUCTION: Butyrylcholinesterase (BChE) is involved in the metabolism of endogenous lipids and xenobiotics, such as esters of carboxylic or phosphoric acids. Butyrylcholinesterase activity is associated with both inflammation and oxidative stress. Changes in the activity of this enzyme have been observed in various diseases such as liver cirrhosis, diabetes, neurodegenerative disease and others. MATERIAL AND METHODS: The study involved 30 patients with chronic obstructive pulmonary disease (COPD) and 18 healthy subjects...
April 1, 2017: Archives of Medical Science: AMS
https://www.readbyqxmd.com/read/28506817/in-vitro-cyp-mediated-drug-metabolism-in-the-zebrafish-embryo-using-human-reference-compounds
#18
Moayad Saad, An Matheeussen, Sebastiaan Bijttebier, Evy Verbueken, Casper Pype, Christophe Casteleyn, Chris Van Ginneken, Sandra Apers, Louis Maes, Paul Cos, Steven Van Cruchten
The increasing use of zebrafish embryos as an alternative model for toxicological and pharmacological studies necessitates a better understanding of xenobiotic biotransformation in this species. As cytochrome P450 enzymes (CYPs) play an essential role in this process, in vitro drug metabolism of four human CYP-specific substrates, i.e. dextromethorphan (DXM), diclofenac (DIC), testosterone (TST) and midazolam (MDZ) was investigated in adult male and female zebrafish, and in zebrafish embryos and larvae up to 120hours post-fertilization...
May 12, 2017: Toxicology in Vitro: An International Journal Published in Association with BIBRA
https://www.readbyqxmd.com/read/28505286/pixie-an-algorithm-for-automated-ion-mobility-arrival-time-extraction-and-collision-cross-section-calculation-using-global-data-association
#19
Jian Ma, Cameron P Casey, Xueyun Zheng, Yehia M Ibrahim, Christopher S Wilkins, Ryan S Renslow, Dennis G Thomas, Samuel H Payne, Matthew E Monroe, Richard D Smith, Justin G Teeguarden, Erin S Baker, Thomas O Metz
Motivation: Drift tube ion mobility spectrometry coupled with mass spectrometry (DTIMS-MS) is increasingly implemented in high throughput omics workflows, and new informatics approaches are necessary for processing the associated data. To automatically extract arrival times for molecules measured by DTIMS at multiple electric fields and compute their associated collisional cross sections (CCS), we created the PNNL Ion Mobility Cross Section Extractor (PIXiE). The primary application presented for this algorithm is the extraction of data that can then be used to create a reference library of experimental CCS values for use in high throughput omics analyses...
May 15, 2017: Bioinformatics
https://www.readbyqxmd.com/read/28503170/drosophila-melanogaster-as-a-high-throughput-model-for-host-microbiota-interactions
#20
Mark Trinder, Brendan A Daisley, Josh S Dube, Gregor Reid
Microbiota research often assumes that differences in abundance and identity of microorganisms have unique influences on host physiology. To test this concept mechanistically, germ-free mice are colonized with microbial communities to assess causation. Due to the cost, infrastructure challenges, and time-consuming nature of germ-free mouse models, an alternative approach is needed to investigate host-microbial interactions. Drosophila melanogaster (fruit flies) can be used as a high throughput in vivo screening model of host-microbiome interactions as they are affordable, convenient, and replicable...
2017: Frontiers in Microbiology
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