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https://www.readbyqxmd.com/read/29793214/balanced-design-for-the-feasible-super-rocket-fuels-a-first-principle-study-on-gauche-chn-7-and-chn-3
#1
Tao Yu, Maohua Lin, Bo Wu, Jintian Wang, Chi-Tay Tsai
On the basis of the framework of cubic gauche nitrogen (cg-N), six one-eighth methanetriyl groups (>CH-) substitutes and fifteen one-fourth >CH- substitutes were optimized using the first-principle calculations based on density functional theory (DFT). Both one-eighth and one-fourth substitutes still keep the gauche structures with the simple formula CHN7 and CHN3 , respectively. The most thermodynamic stable gauche CHN7 and CHN3 are P21 qtg-C2 H2 N14 I and P21 qtg-C4 H4 N12 III, respectively. No probability density of C-C single bonds and high probability densities of C-N-C structures were found in the two substitutes...
May 16, 2018: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/29793200/influence-of-auxochrome-group-in-disperse-dyes-bearing-azo-groups-as-chromophore-center-in-the-biotransformation-and-molecular-docking-prediction-by-reductase-enzyme-implications-and-assessment-for-environmental-toxicity-of-xenobiotics
#2
Jefferson Honorio Franco, Bianca F da Silva, Elisangela Franciscon G Dias, Alexandre A de Castro, Teodorico C Ramalho, Maria Valnice Boldrin Zanoni
Synthetic azo dyes have increasingly become a matter of great concern as a result of the genotoxic and mutagenic potential of the products derived from azo dye biotransformation. This work evaluates the manner in which reducing enzymes produced by Escherichia coli (E. coli) act on three disperse dyes bearing azo groups, namely Disperse Red 73 (DR 73), Disperse Red 78 (DR 78), and Disperse Red 167 (DR 167). UV-Vis spectrophotometry, high-performance liquid chromatography with diode array detector (HPLC-DAD), and liquid chromatography mass spectrometry (LC-MS/MS) were applied towards the identification of the main products...
May 21, 2018: Ecotoxicology and Environmental Safety
https://www.readbyqxmd.com/read/29793198/assessment-of-cu-sub-lethal-toxicity-lc-50-in-the-cold-water-gorgonian-dentomuricea-meteor-under-a-deep-sea-mining-activity-scenario
#3
Inês Martins, António Godinho, Joana Goulart, Marina Carreiro-Silva
Previous aquaria-based experiments have shown dissolution and leaching of metals, especially copper (Cu), from the simulated sediment plumes generated during mining activities resulting in a pronounced increase of Cu contamination in the surrounding seawater. Metals are bioavailable to corals with food, through ingestion (particulate phase) and through tissue-facilitated transport (passive diffusion). With corals being particularly vulnerable to metal contamination, resuspension of metal-bearing sediments during mining activities represents an important ecological threat...
May 21, 2018: Environmental Pollution
https://www.readbyqxmd.com/read/29793188/prioritization-of-reproductive-toxicants-in-unconventional-oil-and-gas-operations-using-a-multi-country-regulatory-data-driven-hazard-assessment
#4
Salmaan H Inayat-Hussain, Masao Fukumura, A Muiz Aziz, Chai Meng Jin, Low Wei Jin, Rolando Garcia-Milian, Vasilis Vasiliou, Nicole C Deziel
BACKGROUND: Recent trends have witnessed the global growth of unconventional oil and gas (UOG) production. Epidemiologic studies have suggested associations between proximity to UOG operations with increased adverse birth outcomes and cancer, though specific potential etiologic agents have not yet been identified. To perform effective risk assessment of chemicals used in UOG production, the first step of hazard identification followed by prioritization specifically for reproductive toxicity, carcinogenicity and mutagenicity is crucial in an evidence-based risk assessment approach...
May 21, 2018: Environment International
https://www.readbyqxmd.com/read/29793147/study-on-the-interactions-between-toxic-nitroanilines-and-lysozyme-by-spectroscopic-approaches-and-molecular-modeling
#5
Yunlan Gu, Yanqing Wang, Hongmei Zhang
Being exogenous environmental pollutants, nitroanilines (NAs) are highly toxic and have mutagenic and carcinogenic activity. Being lack of studies on interactions between NAs and lysozyme at molecular level, the binding interactions of lysozyme with o-nitroaniline (oNA), m-nitroaniline (mNA) and p-nitroaniline (pNA) were investigated by means of steady-state fluorescence, synchronous fluorescence, UV-vis absorption spectroscopy, as well as molecular modeling. The experimental results revealed that the fluorescence of lysozyme is quenched by oNA and mNA through a static quenching, while the fluorescence quenching triggered by pNA is a combined dynamic and static quenching...
May 5, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/29793146/development-of-a-novel-tridentate-ligand-for-colorimetric-detection-of-mn-2-based-on-agnps
#6
Jianyu Wei, Jinfan Chen, Guozong Yue, Liangsheng Hu, Danqing Zhao, Jing Zhu, Luming Yang, Deshun Huang, Pengxiang Zhao
A novel tridentate ligand nitrilotris(methylene)tris(1,2,3-triazole)triacetate (NTTTA) has been synthesized by click reaction and followed with ester hydrolysis reaction. The silver nanoparticles (AgNPs) were then modified and stabilized by this ligand, and subsequently been employed for the highly selective and sensitive colorimetric detection of Mn2+ in aqueous solution. The presence of Mn2+ can cause the aggregation of AgNPs, which leads to the color change of the dispersion from yellow to brown, as well as the decrease and red-shift of the surface plasmon resonance absorption...
May 9, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/29793144/structural-confirmation-and-spectroscopic-study-of-a-biomolecule-norepinephrine
#7
T Yadav, V Mukherjee
The present work deals with the conformational and vibrational spectroscopic study of an important bio-molecule named norepinephrine in gas phase. The FTIR and FTRaman spectrum of norepinephrine in amorphous form were recorded in wavenumber range 4000-400 cm-1 and 4000-50 cm-1 respectively. We have investigated twenty-seven stable conformational structures of norepinephrine molecule. All the calculations have been done using Density Functional Theory with exchange functional B3LYP incorporated with the 6-31++G(d, p) basis set...
May 21, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/29793109/17%C3%AE-estradiol-as-precursors-of-cl-br-dbps-in-the-disinfection-process-of-different-water-samples
#8
Yanan Shao, Zihan Pan, Chuan Rong, Yinghui Wang, Hongxiang Zhu, Yuanyuan Zhang, Kefu Yu
During chlorine disinfection process, reactions between the disinfectant and 17β-estradiol (E2) lead to the formation of halogenated disinfection byproducts (DBPs) which can be a risk to both ecosystem and human health. The degradation and transformation products of E2 in sodium hypochlorite (NaClO) disinfection processes of different water samples were investigated. The reaction kinetics research showed that the degradation rates of E2 were considerably dependent on the initial pH value and the types of water samples...
May 21, 2018: Environmental Pollution
https://www.readbyqxmd.com/read/29793097/quantitative-assessment-of-placental-perfusion-by-three-dimensional-power-doppler-ultrasound-for-twins-with-selective-intrauterine-growth-restriction-in-one-twin
#9
Wei Sun, Jingyi Liu, Ying Zhang, Ailu Cai, Zeyu Yang, Yili Zhao, Yu Wang, Zhe Cao, Qiuju Wei
OBJECTIVE: We quantitatively assessed placental perfusion using three-dimensional (3D) power Doppler ultrasound for twins with selective intrauterine growth restriction (sIUGR) in one twin. STUDY DESIGN: A prospective cross-sectional study was performed for 104 normal monochorionic diamniotic twins and 30 twins with sIUGR. Twins with sIUGR were divided into two groups: in group I (19 twins), both fetuses had continuous forward end-diastolic blood flow in the umbilical artery; in group II (11 twins), the smaller fetus had a loss or a reverse end-diastolic blood flow in the umbilical artery, but the larger fetus had continuous forward end-diastolic blood flow...
May 17, 2018: European Journal of Obstetrics, Gynecology, and Reproductive Biology
https://www.readbyqxmd.com/read/29793083/optimization-adsorption-of-norfloxacin-onto-polydopamine-microspheres-from-aqueous-solution-kinetic-equilibrium-and-adsorption-mechanism-studies
#10
Yibei Wan, Xiao Liu, Penglei Liu, Lei Zhao, Weihua Zou
Polydopamine microspheres (PDMPs) synthesized by a facile solution oxidation method were adopted as a potential adsorbent for the removal of Norfloxacin (NOR) from aqueous solution. The morphologies and properties of PDMPs were characterized using TEM, SEM, FTIR and pHPZC . Parameters effects such as contact time, initial pH, initial concentration and ionic strength on the adsorption capacity of NOR onto PDMPs were studied. To maximize NOR removal from liquid phase, Box-Behnken experimental design (BBD) combined with response surface modeling (RSM) was employed based on the 17 preliminary experiments at 308 K...
May 21, 2018: Science of the Total Environment
https://www.readbyqxmd.com/read/29793077/fmri-classification-method-with-multiple-feature-fusion-based-on-minimum-spanning-tree-analysis
#11
Hao Guo, Pengpeng Yan, Chen Cheng, Yao Li, Junjie Chen, Yong Xu, Jie Xiang
Resting state functional brain networks have been widely studied in brain disease research. Conventional network analysis methods are hampered by differences in network size, density and normalization. Minimum spanning tree (MST) analysis has been recently suggested to ameliorate these limitations. Moreover, common MST analysis methods involve calculating quantifiable attributes and selecting these attributes as features in the classification. However, a disadvantage of these methods is that information about the topology of the network is not fully considered, limiting further improvement of classification performance...
May 21, 2018: Psychiatry research. Neuroimaging
https://www.readbyqxmd.com/read/29793069/a-2d-tank-test-on-remediation-of-nitrobenzene-contaminated-aquifer-using-in-situ-reactive-zone-with-emulsified-nanoscale-zero-valent-iron
#12
Jun Dong, Yang Dong, Chunyu Wen, Song Gao, Liming Ren, Qiburi Bao
Nitrobenzene (NB) is one of the most challenging pollutants for groundwater remediation due to its great harm and recalcitrance. Emulsified nanoscale zero-valent iron (EZVI) is considered as a promising agent for in-situ remediation of contaminated groundwater for its high reactivity, good durability and low cost. In this paper, 2D tank experiment was conducted to evaluate the effectiveness of enhanced remediation of NB-contaminated groundwater with EZVI. 9 L of EZVI solution was injected into aquifer to establish in-situ reactive zone (IRZ) before 40 d of NB contamination...
May 15, 2018: Chemosphere
https://www.readbyqxmd.com/read/29793046/validation-of-the-revised-pam-score-in-patients-with-aml-undergoing-allogeneic-hematopoietic-stem-cell-transplantation
#13
Jan M Middeke, Frederike Kollinger, Henning Baldauf, Friedrich Stölzel, Martin Wermke, Malte von Bonin, Katja Sockel, Cornelia S Link, Raphael Teipel, Christoph Röllig, Christian Thiede, Uwe Platzbecker, Gerhard Ehninger, Martin Bornhäuser, Johannes Schetelig
PURPOSE: Despite recent advances, allogeneic hematopoietic stem cell transplantation (alloHSCT) continues to be accompanied by a high rate of morbidity and mortality. Several scores have been developed to predict outcome after HSCT. The PAM score has been recently revised, and utilizes information on patient age, donor type, disease risk, cytomegalovirus (CMV) serostatus of patients and donors, and the forced expiratory volume in one second (FEV1). The aim of this study was to analyze the predictive power of the PAM score in an independent, large cohort of acute myeloid leukemia (AML) patients...
May 21, 2018: Biology of Blood and Marrow Transplantation
https://www.readbyqxmd.com/read/29793030/sorption-of-perfluoroalkyl-substances-pfass-to-an-organic-soil-horizon-effect-of-cation-composition-and-ph
#14
Hugo Campos Pereira, Malin Ullberg, Dan Berggren Kleja, Jon Petter Gustafsson, Lutz Ahrens
Accurate prediction of the sorption of perfluoroalkyl substances (PFASs) in soils is essential for environmental risk assessment. We investigated the effect of solution pH and calculated soil organic matter (SOM) net charge on the sorption of 14 PFASs onto an organic soil as a function of pH and added concentrations of Al3+ , Ca2+ and Na+ . Often, the organic C-normalized partitioning coefficients (KOC ) showed a negative relationship to both pH (Δlog KOC /ΔpH = -0.32 ± 0.11 log units) and the SOM bulk net negative charge (Δlog KOC  = -1...
May 4, 2018: Chemosphere
https://www.readbyqxmd.com/read/29793011/thoracic-endovascular-aortic-repair-tevar-versus-best-medical-treatment-bmt-for-high-risk-type-b-intramural-hematoma-imh-a-systematic-review-of-clinical-studies
#15
REVIEW
Lin Li, Yuanyong Jiao, Junjie Zou, Xiwei Zhang, Hongyu Yang, Hao Ma
BACKGROUND: To date , thoracic endovascular aortic repair (TEVAR) for type B aortic dissection is favorable, but TEVAR for type B IMH remains uncertain. There are numerous clinical (eg, refractory pain) and radiologic (eg, IMH thickness) factors that are reported to be associated with IMH progression, challenging the treatment for high-risk type B IMH with high risk factors in clinical practice. OBJECTIVE: To perform a systematic review of clinical studies to investigate outcomes of TEVAR+BMT and BMT in the treatment of high-risk type B IMH ...
May 21, 2018: Annals of Vascular Surgery
https://www.readbyqxmd.com/read/29792995/lumbar-discectomy-is-associated-with-higher-rates-of-lumbar-fusion
#16
Hector Castillo, Ravi Chintapalli, Harout Boyajian, Sebastian A Cruz, Vince K Morgan, Lewis L Shi, Michael J Lee
BACKGROUND CONTEXT: Lumbar disc herniation affects over three million people in the United States every year, and the rate of operation continually increases, particularly in patients 60 years or older.1,2 Surgical discectomy is a common treatment for lumbar disc herniation.1,3 One concern for this method is the risk of undergoing additional surgeries. 2,5,7 There are very limited population-level studies that examine the rate of lumbar fusion following lumbar discectomy. Additionally, there is no study that examines the risk of undergoing lumbar fusion in patients who have undergone lumbar discectomies compared to the risk of lumbar fusion in the general population with no previous lumbar discectomy...
May 21, 2018: Spine Journal: Official Journal of the North American Spine Society
https://www.readbyqxmd.com/read/29792926/prediction-of-midlife-hand-osteoarthritis-in-young-men
#17
Karin Magnusson, Aleksandra Turkiewicz, Simon Timpka, Martin Englund
OBJECTIVES: Improved prediction modeling in osteoarthritis (OA) may encourage risk reduction through calculation of individual and population lifetime risks. There are currently no prediction models for hand OA. Thus, we aimed to i) develop a prediction model for hand OA in men and ii) to contrast its discriminative performance to a prediction model for lung cancer and chronic obstructive pulmonary disease (COPD). METHODS: We included 40 118 men aged 18 years undergoing mandatory conscription in Sweden 1969-70...
May 21, 2018: Osteoarthritis and Cartilage
https://www.readbyqxmd.com/read/29792846/adenosine-receptor-distribution-in-rhesus-monkey-ocular-tissue
#18
Krista M Beach, Li-Fang Hung, Baskar Arumugam, Earl L Smith, Lisa A Ostrin
Adenosine receptor (ADOR) antagonists, such as 7-methylxanthine (7-MX), have been shown to slow myopia progression in humans and animal models. Adenosine receptors are found throughout the body, and regulate the release of neurotransmitters such as dopamine and glutamate. However, the role of adenosine in eye growth is unclear. Evidence suggests that 7-MX increases scleral collagen fibril diameter, hence preventing axial elongation. This study used immunohistochemistry (IHC) and reverse-transcription quantitative polymerase chain reaction (RT-qPCR) to examine the distribution of the four ADORs in the normal monkey eye to help elucidate potential mechanisms of action...
May 21, 2018: Experimental Eye Research
https://www.readbyqxmd.com/read/29792841/decarboxylation-of-ang-1-7-to-ala-1-ang-1-7-leads-to-significant-changes-in-pharmacodynamics
#19
Anja Tetzner, Maura Naughton, Kinga Gebolys, Jenny Eichhorst, Esther Sala, Óscar Villacañas, Thomas Walther
The heptapeptide angiotensin (Ang)-(1-7) is part of the beneficial arm of the renin-angiotensin system. Ang-(1-7) has cardiovascular protective effects, stimulates regeneration, and opposes the often detrimental effects of Ang II. We recently identified the G protein-coupled receptors Mas and MrgD as receptors for the heptapeptide. Ala1 -Ang-(1-7) (Alamandine), a decarboxylated form of Ang-(1-7), has similar vasorelaxant effects, but has been described to only stimulate MrgD. Therefore, this study aimed to characterise the consequences of the lack of the carboxyl group in amino acid 1 on intracellular signalling and to identify the receptor fingerprint for Ala1 -Ang-(1-7)...
May 21, 2018: European Journal of Pharmacology
https://www.readbyqxmd.com/read/29792809/thionine-self-assembled-structures-on-graphene-formation-organization-and-doping
#20
Thiago Sousa, Thales Fernando Damasceno Fernandes, Matheus J S Matos, Eduardo Nery Duarte Araujo, Mario S C Mazzoni, Bernardo R A Neves, Flávio Plentz
The association of organic molecules with 2D materials, creating hybrid systems with mutual influences, constitutes an important testbed for both basic science self-assembly studies and perspective applications. Following this concept, in this work, we show a rich phenomenology that is involved in the interaction of thionine with graphene, leading to a hybrid material formed by well-organized self-assembled structures atop graphene. This composite system is investigated by atomic force microscopy, electric transport measurements, and first principles calculations, which show: 1) an interesting time evolution of thionine self-assembled structures atop graphene; 2) the final molecular assembly is highly oriented (in accordance with the underlying graphene surface symmetry); and 3) thionine introduces a strong n-type doping effect in graphene...
May 24, 2018: Langmuir: the ACS Journal of Surfaces and Colloids
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