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Nuclear magnetic resonance

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https://www.readbyqxmd.com/read/28644842/investigation-of-discriminant-metabolites-in-tamoxifen-resistant-and-choline-kinase-alpha-downregulated-breast-cancer-cells-using-1h-nuclear-magnetic-resonance-spectroscopy
#1
Hoe Suk Kim, Lianji Tian, Hyeonjin Kim, Woo Kyung Moon
Metabolites linked to changes in choline kinase-α (CK-α) expression and drug resistance, which contribute to survival and autophagy mechanisms, are attractive targets for breast cancer therapies. We previously reported that autophagy played a causative role in driving tamoxifen (TAM) resistance of breast cancer cells (BCCs) and was also promoted by CK-α knockdown, resulting in the survival of TAM-resistant BCCs. There is no comparative study yet about the metabolites resulting from BCCs with TAM-resistance and CK-α knockdown...
2017: PloS One
https://www.readbyqxmd.com/read/28644667/nuclear-resonant-surface-diffraction-of-synchrotron-radiation
#2
Kai Schlage, Liudmila Dzemiantsova, Lars Bocklage, Hans-Christian Wille, Matthias Pues, Guido Meier, Ralf Röhlsberger
Nuclear resonant x-ray diffraction in grazing incidence geometry is used to determine the lateral magnetic configuration in a one-dimensional lattice of ferromagnetic nanostripes. During magnetic reversal, strong nuclear superstructure diffraction peaks appear in addition to the electronic ones due to an antiferromagnetic order in the nanostripe lattice. We show that the analysis of the angular distribution together with the time dependence of the resonantly diffracted x rays reveals surface spin structures with very high sensitivity...
June 9, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/28644641/emergent-weyl-fermion-excitations-in-tap-explored-by-181-ta-quadrupole-resonance
#3
H Yasuoka, T Kubo, Y Kishimoto, D Kasinathan, M Schmidt, B Yan, Y Zhang, H Tou, C Felser, A P Mackenzie, M Baenitz
The ^{181}Ta quadrupole resonance [nuclear quadrupole resonance (NQR)] technique is utilized to investigate the microscopic magnetic properties of the Weyl semimetal TaP. We find three zero-field NQR signals associated with the transition between the quadrupole split levels for Ta with I=7/2 nuclear spin. A quadrupole coupling constant, ν_{Q}=19.250  MHz, and an asymmetric parameter of the electric field gradient, η=0.423, are extracted, in good agreement with band structure calculations. In order to examine the magnetic excitations, the temperature dependence of the spin-lattice relaxation rate (1/T_{1}T) is measured for the f_{2} line (±5/2↔±3/2 transition)...
June 9, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/28644553/structural-insights-into-the-inclusion-complexes-between-clomiphene-citrate-and-%C3%AE-cyclodextrin-the-mechanism-of-preferential-isomeric-selection
#4
Arti Maheshwari, Harish Saraswat, Santosh Kumar Upadhyay
A major challenge in pharmaceuticals for clinical applications is to alter the solubility, stability, and toxicity of drug molecules in living systems. Cyclodextrins (CDs) have the ability to form host-guest inclusion complexes with pharmaceuticals for further development of new drug formulations. The inclusion complex of clomiphene citrate (CL), a poorly water-soluble drug, with native β-cyclodextrin (β-CD) was characterized by a one and two-dimensional nuclear magnetic resonance (NMR) spectroscopic approach and also by molecular docking techniques...
June 23, 2017: Chirality
https://www.readbyqxmd.com/read/28644482/one-thousand-fold-enhancement-of-high-field-liquid-nuclear-magnetic-resonance-signals-at-room-temperature
#5
Guoquan Liu, Marcel Levien, Niels Karschin, Giacomo Parigi, Claudio Luchinat, Marina Bennati
Nuclear magnetic resonance (NMR) is a fundamental spectroscopic technique for the study of biological systems and materials, molecular imaging and the analysis of small molecules. It detects interactions at very low energies and is thus non-invasive and applicable to a variety of targets, including animals and humans. However, one of its most severe limitations is its low sensitivity, which stems from the small interaction energies involved. Here, we report that dynamic nuclear polarization in liquid solution and at room temperature can enhance the NMR signal of (13)C nuclei by up to three orders of magnitude at magnetic fields of ∼3 T...
July 2017: Nature Chemistry
https://www.readbyqxmd.com/read/28643003/recent-developments-in-solution-nuclear-magnetic-resonance-nmr-based-molecular-biology
#6
REVIEW
Joshua J Ziarek, Diego Baptista, Gerhard Wagner
Visualizing post-translational modifications, conformations, and interaction surfaces of protein structures at atomic resolution underpins the development of novel therapeutics to combat disease. As computational resources expand, in silico calculations coupled with experimentally derived structures and functional assays have led to an explosion in structure-based drug design (SBDD) with several compounds in clinical trials. It is increasingly clear that "hidden" transition-state structures along activation trajectories can be harnessed to develop novel classes of allosteric inhibitors...
June 23, 2017: Journal of Molecular Medicine: Official Organ of the "Gesellschaft Deutscher Naturforscher und Ärzte"
https://www.readbyqxmd.com/read/28642810/association-of-the-composite-inflammatory-biomarker-glyca-with-exercise-induced-changes-in-body-habitus-in-men-and-women-with-prediabetes
#7
David B Bartlett, Cris A Slentz, Margery A Connelly, Lucy W Piner, Leslie H Willis, Lori A Bateman, Esther O Granville, Connie W Bales, Kim M Huffman, William E Kraus
GlycA is a new composite measure of systemic inflammation and a predictor of many inflammatory diseases. GlycA is the nuclear magnetic resonance spectroscopy-derived signal arising from glucosamine residues on acute-phase proteins. This study aimed to evaluate how exercise-based lifestyle interventions modulate GlycA in persons at risk for type 2 diabetes. GlycA, fitness, and body habitus were measured in 169 sedentary adults (45-75 years) with prediabetes randomly assigned to one of four six-month exercise-based lifestyle interventions...
2017: Oxidative Medicine and Cellular Longevity
https://www.readbyqxmd.com/read/28642152/g-quadruplex-dynamics
#8
REVIEW
Robert W Harkness, Anthony K Mittermaier
G-quadruplexes (GQs) are four-stranded nucleic acid secondary structures formed by guanosine (G)-rich DNA and RNA sequences. It is becoming increasingly clear that cellular processes including gene expression and mRNA translation are regulated by GQs. GQ structures have been extensively characterized, however little attention to date has been paid to their conformational dynamics, despite the fact that many biological GQ sequences populate multiple structures of similar free energies, leading to an ensemble of exchanging conformations...
June 19, 2017: Biochimica et Biophysica Acta
https://www.readbyqxmd.com/read/28640598/structural-and-light-absorption-characteristics-of-complex-water-insoluble-organic-mixtures-in-urban-submicron-aerosols
#9
Qingcai Chen, Fumikazu Ikemori, Yuua Nakamura, Petr Vodicka, Kimitaka Kawamura, Michihiro Mochida
Submicrometer aerosols in the urban atmosphere of Nagoya, Japan, were collected in late winter and early spring, and the water-insoluble organic matter (WISOM) in the samples were fractionated into six subfractions based on their polarities by using solvent and normal-phase solid-phase extractions: non-polar (F1), low-polar (F2 and F3), and medium-polar (F4, F5, and F6) fractions. The overall structural characteristics of these subfractions were then analyzed using Fourier transform infrared spectroscopy, nuclear magnetic resonance spectroscopy, and high-resolution aerosol mass spectrometry...
June 22, 2017: Environmental Science & Technology
https://www.readbyqxmd.com/read/28640228/development-and-validation-of-a-high-throughput-mass-spectrometry-based-urine-metabolomic-test-for-the-detection-of-colonic-adenomatous-polyps
#10
Lu Deng, David Chang, Rae R Foshaug, Roman Eisner, Victor K Tso, David S Wishart, Richard N Fedorak
Background: Colorectal cancer is one of the leading causes of cancer deaths worldwide. The detection and removal of the precursors to colorectal cancer, adenomatous polyps, is the key for screening. The aim of this study was to develop a clinically scalable (high throughput, low cost, and high sensitivity) mass spectrometry (MS)-based urine metabolomic test for the detection of adenomatous polyps. Methods: Prospective urine and stool samples were collected from 685 participants enrolled in a colorectal cancer screening program to undergo colonoscopy examination...
June 22, 2017: Metabolites
https://www.readbyqxmd.com/read/28639310/high-resolution-31-p-echo-planar-spectroscopic-imaging-in-vivo-at-7t
#11
Andreas Korzowski, Peter Bachert
PURPOSE: Conventional (31) P chemical shift imaging is time-consuming and yields only limited spatial resolution. The purpose of this study was to demonstrate feasibility of (31) P echo-planar spectroscopic imaging (EPSI) in vivo at 7T. METHODS: A 3D (31) P EPSI sequence with trapezoidal-shaped gradient pulses was implemented on a 7T MR scanner. To increase spectral width with reduced demand on gradient performance, a multishot approach was chosen. Acquisition weighting and (31) P-{(1) H} double resonance for nuclear Overhauser signal enhancement were applied to increase sensitivity...
June 21, 2017: Magnetic Resonance in Medicine: Official Journal of the Society of Magnetic Resonance in Medicine
https://www.readbyqxmd.com/read/28638904/dissolution-behaviour-and-activation-of-selenium-in-phosphonium-based-ionic-liquids
#12
Tao Zhang, Kai Schwedtmann, Jan J Weigand, Thomas Doert, Michael Ruck
The dissolution behaviour of grey selenium in phosphonium based ionic liquids (ILs) has been investigated for the first time by (31)P and (77)Se nuclear magnetic resonance (NMR) experiments. The investigations evidence the formation of trialkylphosphane selenides which can serve as a selenium reservoir in the subsequent formation of metal selenides.
June 22, 2017: Chemical Communications: Chem Comm
https://www.readbyqxmd.com/read/28638097/linking-the-rotation-of-a-rigid-body-to-the-schr%C3%A3-dinger-equation-the-quantum-tennis-racket-effect-and-beyond
#13
L Van Damme, D Leiner, P Mardešić, S J Glaser, D Sugny
The design of efficient and robust pulse sequences is a fundamental requirement in quantum control. Numerical methods can be used for this purpose, but with relatively little insight into the control mechanism. Here, we show that the free rotation of a classical rigid body plays a fundamental role in the control of two-level quantum systems by means of external electromagnetic pulses. For a state to state transfer, we derive a family of control fields depending upon two free parameters, which allow us to adjust the efficiency, the time and the robustness of the control process...
June 21, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28637015/differential-metabonomic-profiles-of-primary-hepatocellular-carcinoma-tumors-from-alcoholic-liver-disease-hbv-infected-and-hcv-infected-cirrhotic-patients
#14
Ding Cao, Can Cai, Mingxin Ye, Junhua Gong, Menghao Wang, Jinzheng Li, Jianping Gong
Our objective was to comparatively profile the metabolite composition of primary hepatocellular carcinoma (HCC) tumors from alcoholic liver disease (ALD), hepatitis B virus (HBV)-infected, and hepatitis C virus (HCV)-infected cirrhotic patients. Primary HCC tumors were collected from ALD, HBV-infected, and HCV-infected cirrhotic patients (n=20 each). High-resolution magic-angle spinning proton nuclear magnetic resonance spectroscopy and metabonomic data analysis were performed to compare HCC tumors from the three groups...
June 7, 2017: Oncotarget
https://www.readbyqxmd.com/read/28636359/relativistic-approximations-to-paramagnetic-nmr-chemical-shift-and-shielding-anisotropy-in-transition-metal-systems
#15
Syed Awais Rouf, Jiří Mareš, Juha Vaara
We apply approximate relativistic methods to calculate the magnetic property tensors, i.e., the g-tensor, zero-field splitting (ZFS) tensor (D), and hyperfine coupling (HFC) tensors, for the purpose of constructing paramagnetic nuclear magnetic resonance (pNMR) shielding tensors. The chemical shift and shielding anisotropy are calculated by applying a modern implementation of the classic Kurland-McGarvey theory (J. Magn. Reson. 1970, 2, 286), which formulates the shielding tensor in terms of the g- and HFC tensors obtained for the ground multiplet, in the case of higher than doublet multiplicity defined by the ZFS interaction...
June 21, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28636189/discovery-of-alkyl-bis-oxy-dibenzimidamide-derivatives-as-novel-protein-arginine-methyltransferase-1-prmt1-inhibitors
#16
Wei-Yao Zhang, Wen-Chao Lu, Hao Jiang, Zheng-Bing Lv, Yi-Qian Xie, Fu-Lin Lian, Zhong-Jie Liang, Yu-Xi Jiang, Da-Jin Wang, Cheng Luo, Jia Jin, Fei Ye
Protein arginine methylation, a post-translational modification critical for a variety of biological processes, is catalyzed by protein arginine N-methyltransferases (PRMTs). In particular, PRMT1 is responsible for over 85% of the arginine methylation in mammalian cells. Dysregulation of PRMT1 is involved in diverse pathological diseases including cancers. However, most current PRMT1inhibitors are lack of specificity, efficacy, and bioavailability. Herein, a series of alkyl bis(oxy)dibenzimidamide derivatives were identified as selective PRMT1 inhibitors...
June 21, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28634127/application-of-advanced-techniques-for-the-assessment-of-bio-stability-of-biowaste-derived-residues-a-minireview
#17
REVIEW
Fan Lü, Li-Ming Shao, Hua Zhang, Wen-Ding Fu, Shi-Jin Feng, Liang-Tong Zhan, Yun-Min Chen, Pin-Jing He
Bio-stability is a key feature for the utilization and final disposal of biowaste-derived residues, such as aerobic compost or vermicompost of food waste, bio-dried waste, anaerobic digestate or landfilled waste. The present paper reviews conventional methods and advanced techniques used for the assessment of bio-stability. The conventional methods are reclassified into two categories. Advanced techniques, including spectroscopic (fluorescent, ultraviolet-visible, infrared, Raman, nuclear magnetic resonance), thermogravimetric and thermochemolysis analysis, are emphasized for their application in bio-stability assessment in recent years...
June 12, 2017: Bioresource Technology
https://www.readbyqxmd.com/read/28632946/emerging-biomarkers-of-illness-severity-urinary-metabolites-associated-with-sepsis-and-necrotizing-methicillin-resistant-staphylococcus-aureus-pneumonia
#18
Lilliam Ambroggio, Todd A Florin, Samir S Shah, Richard Ruddy, Larisa Yeomans, Julie Trexel, Kathleen A Stringer
STUDY OBJECTIVE: To illustrate the potential of metabolomics to identify novel biomarkers of illness severity in a child with fatal necrotizing pneumonia caused by methicillin-resistant Staphylococcus aureus (MRSA). DESIGN: Case report with two control groups and a metabolomics analysis. PATIENTS: An infant with fatal MRSA pneumonia, four children with influenza pneumonia (pneumonia control group), and seven healthy children with no known infections (healthy control group)...
June 20, 2017: Pharmacotherapy
https://www.readbyqxmd.com/read/28632189/phenolic-glycosides-from-capsella-bursa-pastoris-l-medik-and-their-anti-inflammatory-activity
#19
Joon Min Cha, Won Se Suh, Tae Hyun Lee, Lalita Subedi, Sun Yeou Kim, Kang Ro Lee
A new sesquilignan glycoside 1, together with seven known phenolic glycosides 2-8 were isolated from the aerial parts of Capsella bursa-pastoris. The chemical structure of the new compound 1 was elucidated by extensive nuclear magnetic resonance (NMR) data (¹H- and (13)C-NMR, ¹H-¹H correlation spectroscopy (¹H-¹H COSY), heteronuclear single-quantum correlation (HSQC), heteronuclear multiple bond correlation (HMBC), and nuclear overhauser effect spectroscopy (NOESY)) and HR-FABMS analysis. The anti-inflammatory effects of 1-8 were evaluated in lipopolysaccharide (LPS)-stimulated murine microglia BV-2 cells...
June 20, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28631929/-13-c-dynamic-nuclear-polarization-using-a-trimeric-gd-3-complex-as-an-additive
#20
Peter Niedbalski, Christopher Parish, Qing Wang, Andhika Kiswandhi, Zahra Hayati, Likai Song, Lloyd Laporca Lumata
Dissolution dynamic nuclear polarization (DNP) is one of the most successful techniques that resolves the insensitivity problem in liquid-state nuclear magnetic resonance (NMR) spectroscopy and imaging (MRI) by amplifying the signal by several thousand-fold. One way to further improve the DNP signal is the inclusion of trace amounts of lanthanides in DNP samples doped with trityl OX063 free radical as the polarizing agent. In practice, stable monomeric gadolinium complexes such as Gd-DOTA or Gd-HP-DO3A are used as beneficial additives in DNP samples, further boosting the DNP-enhanced solid-state 13C polarization by a factor of 2 or 3...
June 20, 2017: Journal of Physical Chemistry. A
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