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Sam Seok Cho, Kyu Min Kim, Ji Hye Yang, Ji Young Kim, Su Jung Park, Seung Jung Kim, Jae Kwang Kim, Il Je Cho, Sung Hwan Ki
Regulated in development and DNA damage responses 1 (REDD1) is an inducible gene in response to various stresses, which functions as a negative regulator of the mammalian target of rapamycin protein kinase in complex 1. In the present study, we identified the role of REDD1 under the oxidative stress-mediated hepatocyte injury and its regulatory mechanism. REDD1 protein was increased in H2 O2 or tert-butylhydroperoxide (t-BHP)-treated hepatocytes. H2 O2 also elevated REDD1 mRNA levels. This event was inhibited by antioxidants such as diphenyleneiodonium chloride, N-acetyl-L-cysteine, or butylated hydroxy anisole...
June 14, 2018: Free Radical Biology & Medicine
Chao W Chen, Dennis Hsieh, Fung-Chang Sung, Shan P Tsai
Thiodiglycolic acid (TDGA) is a major metabolite of vinyl chloride monomer (VCM), and it has been suggested as an exposure biomarker for VCM. The validity of this biomarker when the level of VCM is less than 5 ppm, however, is questionable. The objective of this article is to evaluate the feasibility of using urinary TDGA as a biomarker of VCM exposure in a community health risk assessment setting where the concentration of VCM in air is typically very low (likely below 1 ppm). To achieve this objective, we examine the fraction of urinary TDGA associated with different levels of VCM exposures of three studies from different countries, using estimations of the TDGA metabolite predicted by a PBPK model...
June 14, 2018: Regulatory Toxicology and Pharmacology: RTP
Jiongming Sun, Hangzhou Xu, Haiyan Pei, Yan Jin, Hongmin Li, Chunxia Ma
Benthic Oscillatoria sp. may form dense surface blooms especially under eutrophic and calm conditions, which poses a threat to drinking water safety because it can produce toxic and odorous metabolites. This is the first study to investigate the effect of the conventional coagulant polyaluminium ferric chloride (PAFC) on removal of Oscillatoria sp., and the behavior of Oscillatoria sp. cells in sludges formed from different dosages of PAFC (control, optimum, and overdose system) during storage was also studied...
June 9, 2018: Water Research
Julia F P de Araújo, Priscila L Podratz, Gabriela C Sena, Eduardo Merlo, Leandro C Freitas-Lima, Júlia Gringorini Mori Ayub, Amanda Fidalgo Zogaib Pereira, Ana Paula Santos-Silva, Leandro Miranda-Alves, Ian V Silva, Jones B Graceli
Tributyltin chloride (TBT) is an obesogen associated with various metabolic and reproductive dysfunctions after in utero exposure. However, few studies have evaluated TBT's obesogenic effect on adult ovaries. In this study, we assessed whether TBT's obesogenic effects resulted in adult ovarian adipogenesis and other reproductive abnormalities. TBT was administered to adult female Wistar rats, and their reproductive tract morphophysiology was assessed. We further assessed the ovarian mRNA/protein expression of genes that regulate adipogenesis...
June 14, 2018: Toxicology Letters
E A Mann, S E Ziegler, A Steffen, N J O'Driscoll
Mercury (Hg) in the Arctic is a significant concern due to its bioaccumulative and neurotoxic properties, and the sensitivity of Arctic environments. Previous research has found high levels of Hg in snowpacks with high chloride (Cl- ) concentrations. We hypothesised that Cl- would increase Hg retention by decreasing Hg photoreduction to Hg(0) in melted Arctic snow. To test this, changes in Hg photoreduction kinetics in melted Alert, NU snow were quantified with changing Cl- concentration and UV intensity. Snow was collected and melted in Teflon bottles in May 2014, spiked with 0-10μg/g Cl- , and irradiated with 3...
June 2018: Journal of Environmental Sciences (China)
Olushola S Ayanda, Simphiwe M Nelana, Eliazer B Naidoo
In this study, nano iron (nano-Fe) was successfully synthesized by sodium borohydride reduction of ferric chloride solution to enhance the ultrasonic degradation of phenolsulfonphthalein (PSP). The nano-Fe was characterized by scanning electron microscopy - energy dispersive spectroscopy (SEM-EDX), transmission electron microscopy (TEM), powder X-ray diffraction (XRD), attenuated total reflection - Fourier transform infrared spectroscopy (ATR-FTIR), and Brunauer, Emmett and Teller (BET) surface area determination...
October 2018: Ultrasonics Sonochemistry
Dillon T Flood, Jordi C J Hintzen, Michael J Bird, Philip A Cistrone, Jason S Chen, Philip E Dawson
Facile synthesis of C-terminal thioesters is integral to native chemical ligation (NCL) strategies for chemical protein synthesis. Here we introduce a new method of mild peptide activation, which leverages SPPS on an established resin linker and a classical heterocyclic chemistry to convert C-terminal peptide hydrazides to their corresponding thioesters via an acyl pyrazole intermediate. Peptide hydrazides, synthesized on established trityl chloride resins, can be activated in solution with stoichiometric acetyl acetone (acac), readily proceed to the peptide acyl-pyrazole...
June 16, 2018: Angewandte Chemie
Xin Yu, Qilong Wan, Gu Cheng, Xin Cheng, Jing Zhang, Janak L Pathak, Zubing Li
Mesenchymal stem cells homing and migration is a crucial step during bone fracture healing. Hypoxic environment in fracture site induces bone marrow mesenchymal stem cells (BMSCs) migration, but its mechanism remains unclear. Our previous study and studies by other groups have reported the involvement of signal transducer and activator of transcription 3 (STAT3) pathway in cell migration. However, the role of STAT3 pathway in hypoxia-induced cell migration is still unknown. In this study, we investigated the role of STAT3 signaling in hypoxia-induced BMSCs migration and osteogenic differentiation...
June 16, 2018: Cell Biology International
Evelin Witkowska, Dorota Korsak, Aneta Kowalska, Anna Janeczek, Agnieszka Kamińska
One of the potential applications of surface-enhanced Raman spectroscopy (SERS) is the detection of biological compounds and microorganisms. Here we demonstrate that SERS coupled with principal component analysis (PCA) serves as a perfect method for determining the taxonomic affiliation of bacteria at the strain level. We demonstrate for the first time that it is possible to distinguish different genoserogroups within a single species, Listeria monocytogenes, which is one of the most virulent foodborne pathogens and in some cases contact with which may be fatal...
June 16, 2018: Analytical and Bioanalytical Chemistry
Rajendran Vijayakumar, Tim Sandle, Mohammad Saleh Al-Aboody, Meshal K AlFonaisan, Wael Alturaiki, Suresh Mickymaray, Mariappan Premanathan, Suliman A Alsagaby
PURPOSES: The aim of this study was to determine the frequency of biocide resistant genes, qacA, qacE and cepA in multidrug resistant (MDR) bacteria: Klebsiella pneumoniae, Pseudomonas aeruginosa and Acinetobacter baumannii and to correlate the presence or absence of resistant genes with biocides susceptibility. MATERIALS AND METHODS: The study included 44 MDR K. pneumoniae, P. aeruginosa and A. baumannii microorganisms. The bacteria were screened for the presence of biocide resistant genes by the polymerase chain reaction (PCR) method...
June 12, 2018: Journal of Infection and Public Health
Tomas Martinek, Elise Duboué-Dijon, Štěpán Timr, Philip E Mason, Katarina Baxová, Henry E Fischer, Burkhard Schmidt, Eva Pluhařová, Pavel Jungwirth
We present a combination of force field and ab initio molecular dynamics simulations together with neutron scattering experiments with isotopic substitution that aim at characterizing ion hydration and pairing in aqueous calcium chloride and formate/acetate solutions. Benchmarking against neutron scattering data on concentrated solutions together with ion pairing free energy profiles from ab initio molecular dynamics allows us to develop an accurate calcium force field which accounts in a mean-field way for electronic polarization effects via charge rescaling...
June 14, 2018: Journal of Chemical Physics
Martin Svoboda, Martin Lísal
To address a high salinity of flow-back water during hydraulic fracturing, we use molecular dynamics (MD) simulations and study the thermodynamics, structure, and diffusion of concentrated aqueous salt solution in clay nanopores. The concentrated solution results from the dissolution of a cubic NaCl nanocrystal, immersed in an aqueous NaCl solution of varying salt concentration and confined in clay pores of a width comparable to the crystal size. The size of the nanocrystal equals to about 18 Å which is above a critical nucleus size...
June 14, 2018: Journal of Chemical Physics
Zhili He, Gang Feng, Bin Yang, Lijiang Yang, Cheng-Wen Liu, Hong-Guang Xu, Xi-Ling Xu, Wei-Jun Zheng, Yi Qin Gao
To understand the initial hydration processes of CaCl2 , we performed molecular simulations employing the force field based on the theory of electronic continuum correction with rescaling. Integrated tempering sampling molecular dynamics were combined with ab initio calculations to overcome the sampling challenge in cluster structure search and refinement. The calculated vertical detachment energies of CaCl2 (H2 O)n - (n = 0-8) were compared with the values obtained from photoelectron spectra, and consistency was found between the experiment and computation...
June 14, 2018: Journal of Chemical Physics
Dheeraj S Tomar, Niral Ramesh, D Asthagiri
We study the solvation free energy of two different conformations (helix and extended) of two different peptides (deca-alanine and deca-glycine) in two different solvents (water and aqueous guanidinium chloride, GdmCl). The free energies are obtained using the quasichemical organization of the potential distribution theorem, an approach that naturally provides the repulsive (solvophobic or cavity) and attractive (solvophilic) contributions to solvation. The solvophilic contribution is further parsed into a chemistry contribution arising from solute interaction with the solvent in the first solvation shell and a long-range contribution arising from non-specific interactions between the solute and the solvent beyond the first solvation shell...
June 14, 2018: Journal of Chemical Physics
Mateus Henrique Köhler, José Rafael Bordin, Marcia C Barbosa
Using molecular dynamic simulations, we show that single-layers of molybdenum disulfide (MoS2 ) and graphene can effectively reject ions and allow high water permeability. Solutions of water and three cations with different valencies (Na+ , Zn2+ , and Fe3+ ) were investigated in the presence of the two types of membranes, and the results indicate a high dependence of the ion rejection on the cation charge. The associative characteristic of ferric chloride leads to a high rate of ion rejection by both nanopores, while the monovalent sodium chloride induces lower rejection rates...
June 14, 2018: Journal of Chemical Physics
Xiaojing Teng, Qi Huang, Chamila Chathuranga Dharmawardhana, Toshiko Ichiye
The properties of aqueous solutions of ionic, zwitterionic, and polar solutes are of interest to many fields. For instance, one of the many anomalous properties of aqueous solutions is the behavior of water diffusion in different monovalent salt solutions. In addition, solutes can affect the stabilities of macromolecules such as proteins in aqueous solution. Here, the diffusivities of aqueous solutions of sodium chloride, potassium chloride, tri-methylamine oxide (TMAO), urea, and TMAO-urea are examined in molecular dynamics simulations...
June 14, 2018: Journal of Chemical Physics
Nawavi Naleem, Nikolaos Bentenitis, Paul E Smith
The activity and function of many macromolecules in cellular environments are coupled with the binding of divalent ions such as calcium or magnesium. In principle, computer simulations can be used to understand the molecular level aspects of how many important macromolecules interact with ions. However, most of the force fields currently available often fail to accurately reproduce the properties of divalent ions in aqueous environments. Here we develop classical non-polarizable force fields for the aqueous alkaline earth metal halides (MX2 ), where M = Mg2+ , Ca2+ , Sr2+ , Ba2+ and X = Cl- , Br- , I- , which can be used in bimolecular simulations and which are compatible with the Simple Point Charge/Extended (SPC/E) water model...
June 14, 2018: Journal of Chemical Physics
Sebastian Schöttl, Dominik Horinek
The weakly associated micellar aggregates found in the so-called "pre-ouzo region" of the surfactant-free microemulsion water/ethanol/1-octanol are sensitive to changes in the system composition and also to the presence of additives like salt. In this work, we study the influence of two salts, sodium iodide and lithium chloride, on aggregates in water/ethanol/1-octanol by molecular dynamics simulations. In both cases, ethanol concentration in the nonpolar phase and at the interface is increased due to a salting out effect on ethanol in the aqueous pseudo-phase...
June 14, 2018: Journal of Chemical Physics
Gabrielle do Amaral E Silva Müller, Karim Hahn Lüchmann, Guilherme Razzera, Guilherme Toledo-Silva, Maria João Bebianno, Maria Risoleta Freire Marques, Afonso Celso Dias Bainy
Diesel fuel water-accommodated fraction (diesel-WAF) is a complex mixture of organic compounds that may cause harmful effects to marine invertebrates. Expression of microsomal proteins can be changed by oil exposure, causing functional alterations in endoplasmic reticulum (ER). The aim of this study was to investigate changes in protein expression signatures in microsomes of oysterl Crassostrea brasiliana (=C.gasar) gill after exposure to 10% diesel-WAF for 24 and 72 h. Protein expression signatures of gills of oysters exposed to diesel-WAF were compared to those of unexposed oysters using two-dimensional electrophoresis (2-DE) to identify differentially expressed proteins...
June 6, 2018: Aquatic Toxicology
Qianping Luo, Yong Fan, Lili Lin, Jingjing Wei, Zuanfang Li, Yongkun Li, Susumu Nakae, Wei Lin, Qi Chen
Interleukin-33 (IL-33), a novel member of the IL-1 family, expressed in many tissue and cell types, and is involved in inflammation and immune functions. Previous studies suggest that IL-33 may play a role in ischemic stroke. We tried to investigate the role of IL-33 in cerebral ischemia-reperfusion-induced injury and its underlying mechanism. Our data indicated that IL-33 deficiency exacerbated the neurological dysfunction caused by cerebral ischemia-reperfusion injury in mice and led to the formation of larger cerebral infarct volume as shown by 2,3,5-triphenyltetrazolium chloride (TTC) staining and magnetic resonance imaging...
June 12, 2018: Neuroscience
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