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https://www.readbyqxmd.com/read/28443898/assessing-the-predictability-of-anharmonic-vibrational-modes-at-the-example-of-hydroxyl-groups-ad-hoc-construction-of-localised-modes-and-the-influence-of-structural-solute-solvent-motifs
#1
Manuel J Schuler, Thomas S Hofer, Christian W Huck
The performance of the grid-based Numerov procedure for the prediction of fundamental as well as the first vibrational overtone has been systematically probed for harmonic and anharmonic model systems. In addition to monitor the prediction with respect to the spacing of the potential grid the influence of higher order approximations to the second derivative (i.e. stencils) in Schrödingers equation is evaluated. The latter enable a significant increase of the grid-spacing to achieve results of similar accuracy obtained with smaller stencil sizes...
April 26, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28435103/magnetization-transfer-contrast-and-chemical-exchange-saturation-transfer-mri-features-and-analysis-of-the-field-dependent-saturation-spectrum
#2
Peter C M van Zijl, Wilfred W Lam, Jiadi Xu, Linda Knutsson, Greg J Stanisz
Magnetization Transfer Contrast (MTC) and Chemical Exchange Saturation Transfer (CEST) experiments measure the transfer of magnetization from molecular protons to the solvent water protons, an effect that becomes apparent as an MRI signal loss ("saturation"). This allows molecular information to be accessed with the enhanced sensitivity of MRI. In analogy to Magnetic Resonance Spectroscopy (MRS), these saturation data are presented as a function of the chemical shift of participating proton groups, e.g. OH, NH, NH2, which is called a Z-spectrum...
April 20, 2017: NeuroImage
https://www.readbyqxmd.com/read/28434137/cholesterol-hydroperoxide-generation-translocation-and-reductive-turnover-in-biological-systems
#3
Albert W Girotti, Witold Korytowski
Cholesterol is like other unsaturated lipids in being susceptible to peroxidative degradation upon exposure to strong oxidants like hydroxyl radical or peroxynitrite generated under conditions of oxidative stress. In the eukaryotic cell plasma membrane, where most of the cellular cholesterol resides, peroxidation leads to membrane structural and functional damage from which pathological states may arise. In low density lipoprotein, cholesterol and phospholipid peroxidation have long been associated with atherogenesis...
April 22, 2017: Cell Biochemistry and Biophysics
https://www.readbyqxmd.com/read/28421825/seizures-in-patients-with-acute-pesticide-intoxication-with-a-focus-on-glufosinate-ammonium
#4
S Park, D E Kim, S Y Park, H W Gil, S Y Hong
The incidence and clinical aspects of seizures remain to be elucidated in patients with acute pesticide intoxication. The present study included subjects who ingested pesticide with the intention of committing suicide and were treated at Soonchunhyang University Hospital (Cheonan, Korea) between January 2011 and December 2014. We analyzed the incidence and characterized the type and frequency of seizure, from the medical records of 464 patients with acute pesticide intoxication, according to the pesticide class...
January 1, 2017: Human & Experimental Toxicology
https://www.readbyqxmd.com/read/28416657/role-of-atmospheric-oxidation-in-recent-methane-growth
#5
Matthew Rigby, Stephen A Montzka, Ronald G Prinn, James W C White, Dickon Young, Simon O'Doherty, Mark F Lunt, Anita L Ganesan, Alistair J Manning, Peter G Simmonds, Peter K Salameh, Christina M Harth, Jens Mühle, Ray F Weiss, Paul J Fraser, L Paul Steele, Paul B Krummel, Archie McCulloch, Sunyoung Park
The growth in global methane (CH4) concentration, which had been ongoing since the industrial revolution, stalled around the year 2000 before resuming globally in 2007. We evaluate the role of the hydroxyl radical (OH), the major CH4 sink, in the recent CH4 growth. We also examine the influence of systematic uncertainties in OH concentrations on CH4 emissions inferred from atmospheric observations. We use observations of 1,1,1-trichloroethane (CH3CCl3), which is lost primarily through reaction with OH, to estimate OH levels as well as CH3CC3 emissions, which have uncertainty that previously limited the accuracy of OH estimates...
April 17, 2017: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/28410519/in-utero-exposure-to-atrazine-analytes-and-early-menarche-in-the-avon-longitudinal-study-of-parents-and-children-cohort
#6
Gonza Namulanda, Ethel Taylor, Mildred Maisonet, Dana Boyd Barr, W Dana Flanders, David Olson, Judith R Qualters, John Vena, Kate Northstone, Luke Naeher
BACKGROUND: Evidence from experimental studies suggests that atrazine and its analytes alter the timing of puberty in laboratory animals. Such associations have not been investigated in humans. OBJECTIVE: To determine the association between in utero exposure to atrazine analytes and earlier menarche attainment in a nested case-control study of the population-based Avon Longitudinal Study of Parents and Children. METHODS: Cases were girls who reported menarche before 11...
April 11, 2017: Environmental Research
https://www.readbyqxmd.com/read/28392511/combination-of-vitamin-e-and-vitamin-c-alleviates-renal-function-in-hyperoxaluric-rats-via-antioxidant-activity
#7
Orapun Jaturakan, Thasinas Dissayabutra, Narongsak Chaiyabutr, Anusak Kijtawornrat, Piyaratana Tosukhowong, Anudep Rungsipipat, Thumnoon Nhujak, Chollada Buranakarl
Hyperoxaluria and oxidative stress are risk factors in calcium oxalate (CaOx) stone formation. Supplement with antioxidant could be effective in prevention of recurrent stone formation. The present study aims to evaluate the protective effects of vitamin E and vitamin C in hyperoxaluric rat. The experiment was performed in rats for 21 days. Rats were divided into 5 groups as follows: control (group 1, n=8), hyperoxaluric rats (group 2, n=8), hyperoxaluric rats with vitamin E supplement (group 3, n=7), hyperoxaluric rats with vitamin C supplement (group 4, n=7) and hyperoxaluric rats with vitamin E and C supplement (group 5, n=7)...
April 8, 2017: Journal of Veterinary Medical Science
https://www.readbyqxmd.com/read/28377755/production-of-superoxide-in-bacteria-is-stress-and-cell-state-dependent-a-gating-optimized-flow-cytometry-method-that-minimizes-ros-measurement-artifacts-with-fluorescent-dyes
#8
Megan E McBee, Yok H Chionh, Mariam L Sharaf, Peiying Ho, Maggie W L Cai, Peter C Dedon
The role of reactive oxygen species (ROS) in microbial metabolism and stress response has emerged as a major theme in microbiology and infectious disease. Reactive fluorescent dyes have the potential to advance the study of ROS in the complex intracellular environment, especially for high-content and high-throughput analyses. However, current dye-based approaches to measuring intracellular ROS have the potential for significant artifacts. Here, we describe a robust platform for flow cytometric quantification of ROS in bacteria using fluorescent dyes, with ROS measurements in 10s-of-1000s of individual cells under a variety of conditions...
2017: Frontiers in Microbiology
https://www.readbyqxmd.com/read/28373422/differential-effect-of-wortmannolone-derivatives-on-mda-mb-231-breast-cancer-cells
#9
Ulyana Munoz Acuña, Robert W Curley, Nighat Fatima, Safia Ahmed, Leng Chee Chang, Esperanza J Carcache DE Blanco
BACKGROUND/AIM: The survival rate of women diagnosed with triple-negative breast-cancer (TNBC) remains low. Hence, this study aimed at the chemical and biological optimization of furanosteroid derivatives for the treatment of this type of malignancy using TNBC cells. MATERIALS AND METHODS: Semi-synthetic analogs of wortmannolone (1-6) that negatively affected the aberrant pathways in tumor cells were evaluated in hormone-independent breast cancer cells using western blot and cell-cycle analysis...
April 2017: Anticancer Research
https://www.readbyqxmd.com/read/28373048/characterisation-of-physicochemical-and-functional-properties-of-soluble-dietary-fibre-from-potato-pulp-obtained-by-enzyme-assisted-extraction
#10
Li Cheng, Xianmei Zhang, Yan Hong, Zhaofeng Li, Caiming Li, Zhengbiao Gu
In this study, enzyme-assisted methodology was applied with the aim to optimise the efficiency of soluble dietary fibre (SDF) extraction from potato pulp. The yields of SDF pretreated by cellulase, xylanase, and a cellulase/xylanase mixture were 31.9% (w/w), 25.7% (w/w), and 39.7% (w/w) respectively. When comparing single enzyme pretreatment with combined enzymatic treatment, we observed differences in properties related to molecular weight and viscosity. SDF obtained by xylanase pretreatment rendered better results for glucose dialysis retardation index (32...
March 31, 2017: International Journal of Biological Macromolecules
https://www.readbyqxmd.com/read/28370443/hydroxylated-fluorescent-dyes-for-live-cell-labeling-synthesis-spectra-and-superresolution-sted-microscopy
#11
Vladimir N Belov, Alexey N Butkevich, Kirill Kolmakov, Viktor V Sokolov, Heydar Shojaei, Sven C Sidenstein, Dirk Kamin, Jessica Matthias, Rifka Vlijm, Johann Engelhardt, Stefan W Hell
Hydroxylated rhodamines, carbopyronines, silico- and germanorhodamines with absorption maxima in the range of 530-640 nm were prepared and applied in specific labeling of living cells. The direct and high-yielding entry to germa- and silaxanthones tolerates the presence of protected heteroatoms and may be considered for the syntheses of various sila- and germafluoresceins, as well as -rhodols. Application in stimulated emission depletion (STED) fluorescence microscopy revealed a resolution of 50-75 nm in one- and two-color imaging of vimentin-HaloTag fused protein and native tubulin...
March 29, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28350814/compensatory-changes-in-cyp-expression-in-three-different-toxicology-mouse-models-car-null-cyp3a-null-and-cyp2b9-10-13-null-mice
#12
Ramiya Kumar, Linda C Mota, Elizabeth J Litoff, John P Rooney, W Tyler Boswell, Elliott Courter, Charles M Henderson, Juan P Hernandez, J Christopher Corton, David D Moore, William S Baldwin
Targeted mutant models are common in mechanistic toxicology experiments investigating the absorption, metabolism, distribution, or elimination (ADME) of chemicals from individuals. Key models include those for xenosensing transcription factors and cytochrome P450s (CYP). Here we investigated changes in transcript levels, protein expression, and steroid hydroxylation of several xenobiotic detoxifying CYPs in constitutive androstane receptor (CAR)-null and two CYP-null mouse models that have subfamily members regulated by CAR; the Cyp3a-null and a newly described Cyp2b9/10/13-null mouse model...
2017: PloS One
https://www.readbyqxmd.com/read/28315322/new-horizons-in-hypoxia-signaling-pathways
#13
Christopher W Pugh, Peter J Ratcliffe
Investigation into the regulation of the erythropoietin gene by oxygen led to the discovery of a process of direct oxygen sensing that transduces many cellular and systemic responses to hypoxia. The oxygen-sensitive signal is generated through the catalytic action of a series of 2-oxoglutarate-dependent oxygenases that regulate the transcription factor hypoxia-inducible factor (HIF) by the post-translational hydroxylation of specific amino acid residues. Here we review the implications of the unforeseen complexity of the HIF transcriptional cascade for the physiology and pathophysiology of hypoxia, and consider the origins of post-translational hydroxylation as a signaling process...
March 15, 2017: Experimental Cell Research
https://www.readbyqxmd.com/read/28304361/synthesis-and-biological-evaluation-of-7-deoxy-epothilone-analogues
#14
Laura M Woods, Joseph W Arico, Jeffrey D Frein, Dan L Sackett, Richard E Taylor
The synthesis of two deoxygenated analogues of potent epothilones is reported in an effort to analyze the relative importance of molecular conformation and ligand-target interactions to biological activity. 7-deoxy-epothilone D and 7-deoxy-(S)-14-methoxy-epothilone D were prepared through total synthesis and shown to maintain the conformational preferences of their biologically active parent congeners through computer modeling and nuclear magnetic resonance (NMR) studies. The significant decrease in observed potency for each compound suggests that a hydrogen bond between the C7-hydroxyl group and the tubulin binding site plays a critical role in the energetics of binding in the epothilone class of polyketides...
March 17, 2017: International Journal of Molecular Sciences
https://www.readbyqxmd.com/read/28300727/in%C3%A2-vivo-transport-of-three-radioactive-18-f-fluorinated-deoxysucrose-analogs-by-the-maize-sucrose-transporter-zmsut1
#15
Thu M Tran, Carissa S Hampton, Tom W Brossard, Michael Harmata, J David Robertson, Silvia S Jurisson, David M Braun
Sucrose transporter (SUT) proteins translocate sucrose across cell membranes; however, mechanistic aspects of sucrose binding by SUTs are not well resolved. Specific hydroxyl groups in sucrose participate in hydrogen bonding with SUT proteins. We previously reported that substituting a radioactive fluorine-18 [(18)F] at the C-6' position within the fructosyl moiety of sucrose did not affect sucrose transport by the maize (Zea mays) ZmSUT1 protein. To determine how (18)F substitution of hydroxyl groups at two other positions within sucrose, the C-1' in the fructosyl moiety or the C-6 in the glucosyl moiety, impact sucrose transport, we synthesized 1'-[F(18)]fluoro-1'-deoxysucrose and 6-[F(18)]fluoro-6-deoxysucrose ([(18)F]FDS) analogs...
March 8, 2017: Plant Physiology and Biochemistry: PPB
https://www.readbyqxmd.com/read/28298158/intake-of-saffron-reduces-%C3%AE-radiation-induced-genotoxicity-and-oxidative-stress-in-mice
#16
Apurva Koul, Suresh K Abraham
Saffron (SAF), the dried stigmas of Crocus sativus is commonly used for flavouring and coloring food. Studies on bioactivity of SAF have demonstrated its in vivo antioxidant activity. The aim of our study was to assess the impact of SAF intake on γ-radiation (RAD) induced: (a) chromosomal damage, (b) oxidative stress in liver and brain and (c) histopathological effects in the intestinal cells and male germ cells in mice. Freeze-dried aqueous extract of SAF was used for the experiments. Our preliminary cell-free DNA nicking assay using pBR322 DNA revealed protective effects of freeze-dried SAF extract against hydroxyl radical induced DNA damage...
March 15, 2017: Toxicology Mechanisms and Methods
https://www.readbyqxmd.com/read/28296334/a-study-on-cyp2c19-and-cyp2d6-polymorphic-effects-on-pharmacokinetics-and-pharmacodynamics-of-amitriptyline-in-healthy-koreans
#17
S Ryu, S Park, J H Lee, Y R Kim, H S Na, H S Lim, H Y Choi, I Y Hwang, J G Lee, Z W Park, W Y Oh, J M Kim, S E Choi
We performed a double-blinded, genotype-based stratification study to explore the pharmacokinetics and pharmacodynamics of amitriptyline according to CYP2C19 and CYP2D6 genotype in Korean subjects. Twenty-four healthy adults were grouped by genotype of CYP2C19 and CYP2D6. After a single dose of 25 mg of amitriptyline, blood samples were collected and anticholinergic effects were measured. The extent of N-demethylation of amitriptyline significantly decreased in subjects carrying two nonfunctional alleles of CYP2C19...
March 2017: Clinical and Translational Science
https://www.readbyqxmd.com/read/28288375/polyvinyl-alcohol-based-hydrophilic-monoliths-from-water-in-oil-high-internal-phase-emulsion-template
#18
Xiao Meng, Ni Zeng, Jin Zhang, Long Jiang, Yi Dan
Herein, we report a new approach to fabricate polyvinyl alcohol (PVA) based hydrophilic monoliths by alcoholysis of porous emulsion-templated polyvinyl acetate (PVAc). The precursory PVAc-based monolith is obtained by polymerization of a W/O high internal phase emulsion (HIPE) containing vinyl acetate as the external phase while water as the internal phase. As an alcoholysis-stable tri-functional commonomer, triallyl isocyanurate is chosen as the crosslinking agent to prevent possible collapse of the polymeric skeleton and the consequent losses in mechanical properties during the alcoholysis step...
July 1, 2017: Journal of Colloid and Interface Science
https://www.readbyqxmd.com/read/28287149/uptake-and-biotransformation-of-2-2-4-4-tetrabromodiphenyl-ether-bde-47-in-four-marine-microalgae-species
#19
Beverly H K Po, Ka-Lok Ho, Michael H W Lam, John P Giesy, Jill M Y Chiu
Hydroxylated- and methoxylated- polybrominated diphenyl ethers (OH-PBDEs and MeO-PBDEs) are more toxic than PBDEs and occur widely in the marine environment, and yet their origins remain controversial. In this study, four species of microalgae (Isochrysis galbana, Prorocentrum minimum, Skeletonema grethae and Thalassiosira pseudonana) were exposed to BDE-47, which is synthetic and is the predominant congener of PBDEs in the environment. By chemical analysis after incubation of 2 to 6 days, the efficiency of uptake of BDE-47 and, more importantly, the potential of undergoing biotransformation to form OH-PBDEs and MeO-PBDEs by the microalgae were investigated...
March 13, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28281717/uv-and-visible-light-synergetic-photodegradation-using-rutile-tio2-nanorod-arrays-based-on-a-p-n-junction
#20
Tao Ji, Ze Cui, Wenlong Zhang, Yunjiu Cao, Yongfang Zhang, Shu-Ang He, Mingdong Xu, Yangang Sun, Rujia Zou, Junqing Hu
Herein, we report a photocatalytic heterojunction device of rutile TiO2 nanorod arrays based on a p-n silicon junction (TiO2@PN) and its full absorption of ultraviolet and visible light for synergistic photodegradation. The fabricated TiO2@PN had excellent photocatalytic degradation of methyl orange (MO) under irradiation of a 300 W Xe lamp, and its pseudo-first-order rate constant k was 0.221 h(-1), which was greatly higher than that for TiO2 nanorod arrays based on an n-p silicon junction (TiO2@NP, 0.078 h(-1)) and glass (TiO2@G, 0...
March 27, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
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