Thermoelectric properties of p-type cubic and rhombohedral GeTe

DOE PAGES

Xing, Guangzong; Sun, Jifeng; Li, Yuwei; ...

2018-05-21

Here, we investigate the electronic and thermoelectric properties of GeTe in both cubic and rhombohedral phases. We find that cubic GeTe has an electronic structure with a narrow band gap that is unfavorable at high temperature, where the cubic phase is normally stable. However, cubic GeTe has electronic features that may lead to p-type performance superior to the normal rhombohedral phase at lower temperature. This is explained in part by the combination of light and heavy band character that is very effective in obtaining high thermopower and conductivity. In addition, the valence band edge carrier pockets in cubic GeTe possessmore » the largest anisotropy among cubic IV-VI analogs. These effects are stronger than the effect of band convergence in the rhombohedral structure. The results suggest further study of stabilized cubic GeTe as a thermoelectric.« less

Strong anisotropy and magnetostriction in the two-dimensional Stoner ferromagnet Fe 3 GeTe 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhuang, Houlong L.; Kent, P. R. C.; Hennig, Richard G.

Comore » mputationally characterizing magnetic properies of novel two-dimensional (2D) materials serves as an important first step of exploring possible applications. Using density-functional theory, we show that single-layer Fe 3 GeTe 2 is a potential 2D material with sufficiently low formation energy to be synthesized by mechanical exfoliation from the bulk phase with a van der Waals layered structure. In addition, we calculated the phonon dispersion demonstrating that single-layer Fe 3 GeTe 2 is dynamically stable. Furthermore, we find that similar to the bulk phase, 2D Fe 3 GeTe 2 exhibits amagnetic moment that originates from a Stoner instability. In contrast to other 2D materials, we find that single-layer Fe 3 GeTe 2 exhibits a significant uniaxial magnetocrystalline anisotropy energy of 920μ eV per Fe atom originating from spin-orbit coupling. In conclusion, we show that applying biaxial tensile strains enhances the anisotropy energy, which reveals strong magnetostriction in single-layer Fe 3 GeTe 2 with a sizable magneostrictive coefficient. Our results indicate that single-layer Fe 3 GeTe 2 is potentially useful for magnetic storage applications.« less

Strong anisotropy and magnetostriction in the two-dimensional Stoner ferromagnet Fe 3 GeTe 2

DOE PAGES

Zhuang, Houlong L.; Kent, P. R. C.; Hennig, Richard G.

2016-04-06

Comore » mputationally characterizing magnetic properies of novel two-dimensional (2D) materials serves as an important first step of exploring possible applications. Using density-functional theory, we show that single-layer Fe 3 GeTe 2 is a potential 2D material with sufficiently low formation energy to be synthesized by mechanical exfoliation from the bulk phase with a van der Waals layered structure. In addition, we calculated the phonon dispersion demonstrating that single-layer Fe 3 GeTe 2 is dynamically stable. Furthermore, we find that similar to the bulk phase, 2D Fe 3 GeTe 2 exhibits amagnetic moment that originates from a Stoner instability. In contrast to other 2D materials, we find that single-layer Fe 3 GeTe 2 exhibits a significant uniaxial magnetocrystalline anisotropy energy of 920μ eV per Fe atom originating from spin-orbit coupling. In conclusion, we show that applying biaxial tensile strains enhances the anisotropy energy, which reveals strong magnetostriction in single-layer Fe 3 GeTe 2 with a sizable magneostrictive coefficient. Our results indicate that single-layer Fe 3 GeTe 2 is potentially useful for magnetic storage applications.« less

Ge K-Edge Extended X-Ray Absorption Fine Structure Study of the Local Structure of Amorphous GeTe and the Crystallization

NASA Astrophysics Data System (ADS)

Maeda, Yoshihito; Wakagi, Masatoshi

1991-01-01

The local structure and crystallization of amorphous GeTe (a-GeTe) were examined by means of Ge K-edge EXAFS. In a-GeTe, both Ge-Ge and Ge-Te bonds were observed to exist in nearest neighbors of Ge. The average coordination number around Ge is 3.7, which is close to the tetrahedral structure. A random covalent network (RCN) model seems to be suitable for the local Structure. After a-GeTe crystallizes at 129°C, the Ge-Ge bond disappears and the Ge-Te bond length increases considerably. As temperature rises, in a-GeTe the Debye-Waller factor of the Ge-Te bond increases greatly, while that of the Ge-Ge bond increases only slightly. At the crystallization, it is found that the fluctuation of the Ge-Te bond length plays a major role in the change of the local structure and bonding state around Ge.

Electrical properties of NiAs-type MnTe films with preferred crystallographic plane of (110)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, L.; Wang, Z. H., E-mail: zhwang@imr.ac.cn; Zhang, Z. D.

2016-01-28

NiAs-type manganese telluride (MnTe) films with preferred crystallographic plane of (110) were prepared on Si/SiO{sub 2} substrates by pulsed laser deposition. X-ray diffraction (XRD) of the films was studied at different temperatures. The XRD peak of MnTe (110) films shifts to higher angle with decreasing temperature, showing the decrease of the lattice parameter. Resistivity of the films was studied in the temperature range of 2–350 K. The bump between 150 and 250 K was observed in the films, which may be related to the special s-d and p-d overlaps induced by the compressed lattice. The magnon drag effect near its Néel temperaturemore » T{sub N} and enlarged magnetic-elastic coupling below 100 K were observed and analyzed in details.« less

Structural Analyses of Phase Stability in Amorphous and Partially Crystallized Ge-Rich GeTe Films Prepared by Atomic Layer Deposition.

PubMed

Gwon, Taehong; Mohamed, Ahmed Yousef; Yoo, Chanyoung; Park, Eui-Sang; Kim, Sanggyun; Yoo, Sijung; Lee, Han-Koo; Cho, Deok-Yong; Hwang, Cheol Seong

2017-11-29

The local bonding structures of Ge x Te 1-x (x = 0.5, 0.6, and 0.7) films prepared through atomic layer deposition (ALD) with Ge(N(Si(CH 3 ) 3 ) 2 ) 2 and ((CH 3 ) 3 Si) 2 Te precursors were investigated using Ge K-edge X-ray absorption spectroscopy (XAS). The results of the X-ray absorption fine structure analyses show that for all of the compositions, the as-grown films were amorphous with a tetrahedral Ge coordination of a mixture of Ge-Te and Ge-Ge bonds but without any signature of Ge-GeTe decomposition. The compositional evolution in the valence band electronic structures probed through X-ray photoelectron spectroscopy suggests a substantial chemical influence of additional Ge on the nonstoichiometric GeTe. This implies that the ALD process can stabilize Ge-abundant bonding networks like -Te-Ge-Ge-Te- in amorphous GeTe. Meanwhile, the XAS results on the Ge-rich films that had undergone post-deposition annealing at 350 °C show that the parts of the crystalline Ge-rich GeTe became separated into Ge crystallites and rhombohedral GeTe in accordance with the bulk phase diagram, whereas the disordered GeTe domains still remained, consistent with the observations of transmission electron microscopy and Raman spectroscopy. Therefore, amorphousness in GeTe may be essential for the nonsegregated Ge-rich phases and the low growth temperature of the ALD enables the achievement of the structurally metastable phases.

Synthesis and thermoelectric properties of the (GeTe) 1-x(PbTe) x alloys

NASA Astrophysics Data System (ADS)

Li, S. P.; Li, J. Q.; Wang, Q. B.; Wang, L.; Liu, F. S.; Ao, W. Q.

2011-02-01

The Ge-rich (GeTe) 1-x(PbTe) x alloys with x = 0.10, 0.14, 0.18 and 0.22 were prepared by induction melting, ball milling and spark plasma sintering techniques. The thermoelectric properties of the samples were investigated. The experimental results show that all samples consist of the solid solutions of the two phases GeTe and PbTe. The samples are of p-type semiconductors. The existence of PbTe solution in GeTe increases its resistivity and Seebeck coefficient slightly, but reduces its thermal conductivity significantly. As result, the figures of merit for the materials can be enhanced. The maximum figure of merit ZT value of 0.81 was obtained in the sample (GeTe) 0.82(PbTe) 0.18 at 673K.

Criteria for extending the operation periods of thermoelectric converters based on IV-VI compounds

NASA Astrophysics Data System (ADS)

Sadia, Yatir; Ohaion-Raz, Tsion; Ben-Yehuda, Ohad; Korngold, Meidad; Gelbstein, Yaniv

2016-09-01

The recent energy demands affected by the dilution of conventional energy resources and the growing awareness of environmental considerations, had positioned the research of renewable energy conversion methods in general and of thermoelectric direct conversion of thermal into electrical energies in particular, in the forefront of the currently active applicative sciences. IV-VI thermoelectric compounds (e.g. GeTe, PbTe and SnTe) and their alloys comprise some of the most efficient thermoelectric compositions ever reported. Yet a proper utilization of such materials in practical thermoelectric devices, still requires an overcoming the so-called technological "valley of death", including among others, transport properties' degradation, due to sublimation of volatile Te rich species, while being subjected to elevated temperatures for long periods of time. In an attempt to establish practical operation criteria for extending the operation periods of such thermoelectric converters, it is currently shown based on thermal gravimetric and metallurgical considerations that such harmful sublimation can be practically bridged over by limiting the maximal operating temperatures to the 410-430 °C range for GeTe rich alloys and to 510-530 °C for PbTe and SnTe rich alloys, depending of the thermoelectric leg's diameter.

Examination of the temperature dependent electronic behavior of GeTe for switching applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Champlain, James G.; Ruppalt, Laura B.; Guyette, Andrew C.

2016-06-28

The DC and RF electronic behaviors of GeTe-based phase change material switches as a function of temperature, from 25 K to 375 K, have been examined. In its polycrystalline (ON) state, GeTe behaved as a degenerate p-type semiconductor, exhibiting metal-like temperature dependence in the DC regime. This was consistent with the polycrystalline (ON) state RF performance of the switch, which exhibited low resistance S-parameter characteristics. In its amorphous (OFF) state, the GeTe presented significantly greater DC resistance that varied considerably with bias and temperature. At low biases (<1 V) and temperatures (<200 K), the amorphous GeTe low-field resistance dramatically increased, resulting in exceptionally highmore » amorphous-polycrystalline (OFF-ON) resistance ratios, exceeding 10{sup 9} at cryogenic temperatures. At higher biases and temperatures, the amorphous GeTe exhibited nonlinear current-voltage characteristics that were best fit by a space-charge limited conduction model that incorporates the effect of a defect band. The observed conduction behavior suggests the presence of two regions of localized traps within the bandgap of the amorphous GeTe, located at approximately 0.26–0.27 eV and 0.56–0.57 eV from the valence band. Unlike the polycrystalline state, the high resistance DC behavior of amorphous GeTe does not translate to the RF switch performance; instead, a parasitic capacitance associated with the RF switch geometry dominates OFF state RF transmission.« less

Bismuth doping strategies in GeTe nanowires to promote high-temperature phase transition from rhombohedral to face-centered cubic structure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Jie; Huang, Rong; Wei, Fenfen

2014-11-17

The phase transition of Bi-doped (∼3 at. %) GeTe nanowires from a rhombohedral (R) to a face-centered cubic (C) structure was observed in in situ high-temperature X-ray diffraction. The promotion of high-temperature R-C phase transition by a doping approach was revealed. Ab initio energy calculations of doped GeTe at various Bi doping concentrations were performed to interpret the promoted temperature-induced phase transitions. Those results indicated that the total energy differences between R and C structures of doped GeTe decreased as Bi doping concentrations increased, which facilitated R-C phase transitions.

Development of Phase Change Materials for RF Switch Applications

NASA Astrophysics Data System (ADS)

King, Matthew Russell

For decades chalcogenide-based phase change materials (PCMs) have been reliably implemented in optical storage and digital memory platforms. Owing to the substantial differences in optical and electronic properties between crystalline and amorphous states, device architectures requiring a "1" and "0" or "ON" and "OFF" states are attainable with PCMs if a method for amorphizing and crystallizing the PCM is demonstrated. Taking advantage of more than just the binary nature of PCM electronic properties, recent reports have shown that the near-metallic resistivity of some PCMs allow one to manufacture high performance RF switches and related circuit technologies. One of the more promising RF switch technologies is the Inline Phase Change Switch (IPCS) which utilizes GeTe as the active material. Initial reports show that an electrically isolated, thermally coupled thin film heater can successfully convert GeTe between crystalline and amorphous states, and with proper design an RF figure of merit cutoff frequency (FCO) of 12.5 THz can be achieved. In order to realize such world class performance a significant development effort was undertaken to understand the relationship between fundamental GeTe properties, thin film deposition method and resultant device properties. Deposition pressure was found to be the most important deposition process parameter, as it was found to control Ge:Te ratio, oxygen content, Ar content, film density and surface roughness. Ultimately a first generation deposition process produced GeTe films with a crystalline resistivity of 3 ohm-mum. Upon implementing these films into IPCS devices, post-cycling morphological analysis was undertaken using STEM and related analyses. It was revealed that massive structural changes occur in the GeTe during switching, most notably the formation of an assembly of voids along the device centerline and large GeTe grains on either side of the so-called active region. Restructuring of this variety was tied to changes in ON-state resistance with increasing pulse number, where initially porous and granular GeTe was converted to large crystalline domains comprising the majority of the RF gap. A phenomenological model for this morphology was presented in which the OFF pulse melts a given width of GeTe and upon cooling the crystalline template outside the melt region acts as a template for an inward-propagating crystalline growth front. This model was further extended to explain observed morphology for ON pulses. The voids observed along the device centerline were connected to increasing OFF state resistance and a relatively stable ON state with increasing pulse number via a series resistance model. As a result of this analysis, OFF state resistance was suggested as an early indicator of device reliability. Finally, microstructural and electrical property observations were used as a basis for implementing improvements to the GeTe deposition process in the form of a heated substrate platform. It was shown that this provides a viable method for attaining stable as-deposited GeTe morphology and a substantially improved crystalline resistivity (2 ohm-mum). This body of work ultimately provides a blueprint which connects fundamental GeTe properties with deposition processes and device performance.

Competing antiferromagnetism in a quasi-2D itinerant ferromagnet: Fe 3GeTe 2

DOE PAGES

Yi, Jieyu; Zhuang, Houlong; Zou, Qiang; ...

2016-11-15

Fe 3GeTe 2 is known as an air-stable layered metal with itinerant ferromagnetism with a transition temperature of about 220 K. From extensive dc and ac magnetic measurements, we have determined that the ferromagnetic layers of Fe 3GeTe 2 order antiferromagnetically along the c-axis blow 152 K. The antiferromagnetic state was further substantiated by theoretical calculation to be the ground state. A magnetic structure model was proposed to describe the antiferromagnetic ground state as well as competition between antiferromagnetic and ferromagnetic states. Furthermore, Fe 3GeTe 2 shares many common features with pnictide superconductors and may be a promising system inmore » which to search for unconventional superconductivity.« less

Superoxide Dismutase Mimetic, MnTE-2-PyP, Attenuates Chronic Hypoxia-Induced Pulmonary Hypertension, Pulmonary Vascular Remodeling, and Activation of the NALP3 Inflammasome

PubMed Central

Villegas, Leah R.; Kluck, Dylan; Field, Carlie; Oberley-Deegan, Rebecca E.; Woods, Crystal; Yeager, Michael E.; El Kasmi, Karim C.; Savani, Rashmin C.; Bowler, Russell P.

2013-01-01

Abstract Aims: Pulmonary hypertension (PH) is characterized by an oxidant/antioxidant imbalance that promotes abnormal vascular responses. Reactive oxygen species, such as superoxide (O2•−), contribute to the pathogenesis of PH and vascular responses, including vascular remodeling and inflammation. This study sought to investigate the protective role of a pharmacological catalytic antioxidant, a superoxide dismutase (SOD) mimetic (MnTE-2-PyP), in hypoxia-induced PH, vascular remodeling, and NALP3 (NACHT, LRR, and PYD domain-containing protein 3)–mediated inflammation. Results: Mice (C57/BL6) were exposed to hypobaric hypoxic conditions, while subcutaneous injections of MnTE-2-PyP (5 mg/kg) or phosphate-buffered saline (PBS) were given 3× weekly for up to 35 days. SOD mimetic-treated groups demonstrated protection against increased right ventricular systolic pressure, indirect measurements of pulmonary artery pressure, and RV hypertrophy. Vascular remodeling was assessed by Ki67 staining to detect vascular cell proliferation, α-smooth muscle actin staining to analyze small vessel muscularization, and hyaluronan (HA) measurements to assess extracellular matrix modulation. Activation of the NALP3 inflammasome pathway was measured by NALP3 expression, caspase-1 activation, and interleukin 1-beta (IL-1β) and IL-18 production. Hypoxic exposure increased PH, vascular remodeling, and NALP3 inflammasome activation in PBS-treated mice, while mice treated with MnTE-2-PyP showed an attenuation in each of these endpoints. Innovation: This study is the first to demonstrate activation of the NALP3 inflammasome with cleavage of caspase-1 and release of active IL-1 β and IL-18 in chronic hypoxic PH, as well as its attenuation by the SOD mimetic, MnTE-2-PyP. Conclusion: The ability of the SOD mimetic to scavenge extracellular O2•− supports our previous observations in EC-SOD-overexpressing mice that implicate extracellular oxidant/antioxidant imbalance in hypoxic PH and implicates its role in hypoxia-induced inflammation. Antioxid. Redox Signal. 18, 1753–1764. PMID:23240585

Avalanche atomic switching in strain engineered Sb2Te3-GeTe interfacial phase-change memory cells

NASA Astrophysics Data System (ADS)

Zhou, Xilin; Behera, Jitendra K.; Lv, Shilong; Wu, Liangcai; Song, Zhitang; Simpson, Robert E.

2017-09-01

By confining phase transitions to the nanoscale interface between two different crystals, interfacial phase change memory heterostructures represent the state of the art for energy efficient data storage. We present the effect of strain engineering on the electrical switching performance of the {{Sb}}2{{Te}}3-GeTe superlattice van der Waals devices. Multiple Ge atoms switching through a two-dimensional Te layer reduces the activation barrier for further atoms to switch; an effect that can be enhanced by biaxial strain. The out-of-plane phonon mode of the GeTe crystal remains active in the superlattice heterostructures. The large in-plane biaxial strain imposed by the {{Sb}}2{{Te}}3 layers on the GeTe layers substantially improves the switching speed, reset energy, and cyclability of the superlattice memory devices. Moreover, carefully controlling residual stress in the layers of {{Sb}}2{{Te}}3-GeTe interfacial phase change memories provides a new degree of freedom to design the properties of functional superlattice structures for memory and photonics applications.

Morphological analysis of GeTe in inline phase change switches

DOE Office of Scientific and Technical Information (OSTI.GOV)

King, Matthew R., E-mail: matthew.king2@ngc.com; Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695; El-Hinnawy, Nabil

2015-09-07

Crystallization and amorphization phenomena in indirectly heated phase change material-based devices were investigated. Scanning transmission electron microscopy was utilized to explore GeTe phase transition processes in the context of the unique inline phase change switch (IPCS) architecture. A monolithically integrated thin film heating element successfully converted GeTe to ON and OFF states. Device cycling prompted the formation of an active area which sustains the majority of structural changes during pulsing. A transition region on both sides of the active area consisting of polycrystalline GeTe and small nuclei (<15 nm) in an amorphous matrix was also observed. The switching mechanism, determined bymore » variations in pulsing parameters, was shown to be predominantly growth-driven. A preliminary model for crystallization and amorphization in IPCS devices is presented.« less

Promising ferroelectricity in 2D group IV tellurides: a first-principles study

NASA Astrophysics Data System (ADS)

Wan, Wenhui; Liu, Chang; Xiao, Wende; Yao, Yugui

2017-09-01

Based on the first-principles calculations, we investigated the ferroelectric properties of two-dimensional (2D) Group-IV tellurides XTe (X = Si, Ge, and Sn), with a focus on GeTe. 2D Group-IV tellurides energetically prefer an orthorhombic phase with a hinge-like structure and an in-plane spontaneous polarization. The intrinsic Curie temperature Tc of monolayer GeTe is as high as 570 K and can be raised quickly by applying a tensile strain. An out-of-plane electric field can effectively decrease the coercive field for the reversal of polarization, extending its potential for regulating the polarization switching kinetics. Moreover, for bilayer GeTe, the ferroelectric phase is still the ground state. Combined with these advantages, 2D GeTe is a promising candidate material for practical integrated ferroelectric applications.

Study on the Lattice Dynamics of the Argyrodite Ag8GeTe6

NASA Astrophysics Data System (ADS)

Hitchcock, Dale; Thompson, Emily; He, Jian; Bredesen, Isaac; Keppends, Veelre; Mandrus, David

2014-03-01

Ag8GeTe6 was initially studied as a super ionic-electronic mixed conductor in the 1970s, and more recently has attracted new interest for its thermoelectric performance. A key to the desirable thermoelectric performance of Ag8GeTe6 is its exceptionally low lattice thermal conductivity (~ 0.25W/m*K at 300K), which is intimately related to its structure, consecutive structural instabilities, and unusual lattice dynamics (e.g., anharmonicity). In this work, we have studied Ag8GeTe6 by means of thermal conductivity, electrical conductivity, Seebeck coefficient, Hall coefficient, magnetic susceptibility, resonant ultrasound spectroscopy (RUS), photoacoustic spectroscopy, and synchrotron x-ray diffraction at low temperatures in order to further understand the coexistence of mixed conduction and high thermoelectric performance at elevated temperatures. This work is supported by NSF DMR 1307740.

In-situ characterization of the optical and electronic properties in GeTe and GaSb thin films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Velea, A.; Popescu, M.; Galca, A. C., E-mail: ac-galca@infim.ro

2015-10-07

GeTe and GaSb thin films obtained by pulsed laser deposition were investigated by spectroscopic ellipsometry at controlled temperatures. The GeTe films were fully amorphous, while the GaSb films were partially crystalized in the as-deposited state. The Tauc-Lorentz model was employed to fit the experimental data. From the temperature study of the optical constants, it was observed the crystallization in the 150–160 °C range of GeTe amorphous films and between 230 and 240 °C of GaSb amorphous phase. A second transition in the resonance energy and the broadening parameter of the Lorentz oscillator was observed due to the crystallization of Sb after 250 °C.more » The temperatures of 85 °C and 130 °C are noticed as the start of the relaxation of the amorphous GeTe phase and as-deposited GaSb. The peaks of the imaginary part of the dielectric function red shifted after the phase change, while the variation with temperature of the crystalline phase follows the Varshni law. The electron-phonon coupling constants are 2.88 and 1.64 for c-GeTe and c-GaSb, respectively. An optical contrast up to 60% was obtained for GeTe films and a maximum value of 7.5% is revealed in the case GaSb, which is altered by the partial crystallinity of the as-deposited films.« less

In situ observation of the impact of surface oxidation on the crystallization mechanism of GeTe phase-change thin films by scanning transmission electron microscopy

NASA Astrophysics Data System (ADS)

Berthier, R.; Bernier, N.; Cooper, D.; Sabbione, C.; Hippert, F.; Noé, P.

2017-09-01

The crystallization mechanisms of prototypical GeTe phase-change material thin films have been investigated by in situ scanning transmission electron microscopy annealing experiments. A novel sample preparation method has been developed to improve sample quality and stability during in situ annealing, enabling quantitative analysis and live recording of phase change events. Results show that for an uncapped 100 nm thick GeTe layer, exposure to air after fabrication leads to composition changes which promote heterogeneous nucleation at the oxidized surface. We also demonstrate that protecting the GeTe layer with a 10 nm SiN capping layer prevents nucleation at the surface and allows volume nucleation at a temperature 50 °C higher than the onset of crystallization in the oxidized sample. Our results have important implications regarding the integration of these materials in confined memory cells.

Enhanced thermoelectric performance driven by high-temperature phase transition in the phase change material Ge 4SbTe 5

DOE PAGES

Williams, Jared B.; Lara-Curzio, Edgar; Cakmak, Ercan; ...

2015-05-15

Phase change materials are identified for their ability to rapidly alternate between amorphous and crystalline phases and have large contrast in the optical/electrical properties of the respective phases. The materials are primarily used in memory storage applications, but recently they have also been identified as potential thermoelectric materials. Many of the phase change materials researched today can be found on the pseudo-binary (GeTe) 1-x(Sb 2Te 3) x tie-line. While many compounds on this tie-line have been recognized as thermoelectric materials, here we focus on Ge 4SbTe 5, a single phase compound just off of the (GeTe) 1-x(Sb 2Te 3) xmore » tie-line, that forms in a stable rocksalt crystal structure at room temperature. We find that stoichiometric and undoped Ge 4SbTe 5 exhibits a thermal conductivity of ~1.2 W/m-K at high temperature and a large Seebeck coefficient of ~250 μV/K. The resistivity decreases dramatically at 623 K due to a structural phase transition which lends to a large enhancement in both thermoelectric power factor and thermoelectric figure of merit at 823 K. In a more general sense the research presents evidence that phase change materials can potentially provide a new route to highly efficient thermoelectric materials for power generation at high temperature.« less

Inverting polar domains via electrical pulsing in metallic germanium telluride

PubMed Central

Nukala, Pavan; Ren, Mingliang; Agarwal, Rahul; Berger, Jacob; Liu, Gerui; Johnson, A. T. Charlie; Agarwal, Ritesh

2017-01-01

Germanium telluride (GeTe) is both polar and metallic, an unusual combination of properties in any material system. The large concentration of free-carriers in GeTe precludes the coupling of external electric field with internal polarization, rendering it ineffective for conventional ferroelectric applications and polarization switching. Here we investigate alternate ways of coupling the polar domains in GeTe to external electrical stimuli through optical second harmonic generation polarimetry and in situ TEM electrical testing on single-crystalline GeTe nanowires. We show that anti-phase boundaries, created from current pulses (heat shocks), invert the polarization of selective domains resulting in reorganization of certain 71o domain boundaries into 109o boundaries. These boundaries subsequently interact and evolve with the partial dislocations, which migrate from domain to domain with the carrier-wind force (electrical current). This work suggests that current pulses and carrier-wind force could be external stimuli for domain engineering in ferroelectrics with significant current leakage. PMID:28401949

Anisotropic anomalous Hall effect in triangular itinerant ferromagnet Fe3GeTe2

NASA Astrophysics Data System (ADS)

Wang, Yihao; Xian, Cong; Wang, Jian; Liu, Bingjie; Ling, Langsheng; Zhang, Lei; Cao, Liang; Qu, Zhe; Xiong, Yimin

2017-10-01

Magnetic frustrated materials are of great interest for their novel spin-dependent transport properties. We report an anisotropic anomalous Hall effect in the triangular itinerant ferromagnet Fe3GeTe2 . When the current flows along the a b plane, Fe3GeTe2 exhibits the conventional anomalous Hall effect below the Curie temperature Tc, which can be depicted by Karplus-Luttinger theory. On the other hand, the topological Hall effect shows up below Tc with current along the c axis. The enhancement of Hall resistivity can be attributed to the chiral effect during the spin-flop process.

Crystallization kinetics of GeTe phase-change thin films grown by pulsed laser deposition

NASA Astrophysics Data System (ADS)

Sun, Xinxing; Thelander, Erik; Gerlach, Jürgen W.; Decker, Ulrich; Rauschenbach, Bernd

2015-07-01

Pulsed laser deposition was employed to the growth of GeTe thin films on Silicon substrates. X-ray diffraction measurements reveal that the critical crystallization temperature lies between 220 and 240 °C. Differential scanning calorimetry was used to investigate the crystallization kinetics of the as-deposited films, determining the activation energy to be 3.14 eV. Optical reflectivity and in situ resistance measurements exhibited a high reflectivity contrast of ~21% and 3-4 orders of magnitude drop in resistivity of the films upon crystallization. The results show that pulsed laser deposited GeTe films can be a promising candidate for phase-change applications.

Anomalous Phase Change in [(GeTe)2/(Sb2Te3)]20 Superlattice Observed by Coherent Phonon Spectroscopy

NASA Astrophysics Data System (ADS)

Makino, K.; Saito, Y.; Mitrofanov, K.; Tominaga, J.; Kolobov, A. V.; Nakano, T.; Fons, P.; Hase, M.

The temperature-dependent ultrafast coherent phonon dynamics of topological (GeTe)2/(Sb2Te3) super lattice phase change memory material was investigated. By comparing with Ge-Sb-Te alloy, a clear contrast suggesting the unique phase change behavior was found.

Conductance relaxation in GeBiTe: Slow thermalization in an open quantum system

NASA Astrophysics Data System (ADS)

Ovadyahu, Z.

2018-02-01

This work describes the microstructure and transport properties of GeBixTey films with emphasis on their out-of-equilibrium behavior. Persistent-photoconductivity (PPC), previously studied in the phase-change compound GeSbxTey , is also quite prominent in this system. Much weaker PPC response is observed in the pure GeTe compound and when alloying GeTe with either In or Mn. Films made from these compounds share the same crystallographic structure, the same p -type conductivity, a similar compositional disorder extending over mesoscopic scales, and similar mosaic morphology. The enhanced photoconductive response exhibited by the Sb and Bi alloys may therefore be related to their common chemistry. Persistent photoconductivity is observable in GeBixTey films at the entire range of sheet resistances studied in this work (≈103Ω to ≈55 M Ω ). The excess conductance produced by a brief exposure to infrared illumination decays with time as a stretched exponential (Kohlrausch law). Intrinsic electron-glass effects, on the other hand, are observable in thin films of GeBixTey only for samples that are strongly localized just like it was noted with the seven electron glasses previously studied. These include a memory dip which is the defining attribute of the phenomenon. The memory dip in GeBixTey is the widest amongst the germanium-telluride alloys studied to date consistent with the high carrier concentration N ≥1021cm-3 of this compound. The thermalization process exhibited in either the PPC state or in the electron-glass regime is sluggish but the temporal law of the relaxation from the out-of-equilibrium state is distinctly different. Coexistence of the two phenomena give rise to some nontrivial effects, in particular, the visibility of the memory dip is enhanced in the PPC state. The relation between this effect and the dependence of the memory-effect magnitude on the ratio between the interparticle interaction and quench disorder is discussed.

Novel Sn-Based Contact Structure for GeTe Phase Change Materials.

PubMed

Simchi, Hamed; Cooley, Kayla A; Ding, Zelong; Molina, Alex; Mohney, Suzanne E

2018-05-16

Germanium telluride (GeTe) is a phase change material (PCM) that has gained recent attention because of its incorporation as an active material for radio frequency (RF) switches, as well as memory and novel optoelectronic devices. Considering PCM-based RF switches, parasitic resistances from Ohmic contacts can be a limiting factor in device performance. Reduction of the contact resistance ( R c ) is therefore critical for reducing the on-state resistance to meet the requirements of high-frequency RF applications. To engineer the Schottky barrier between the metal contact and GeTe, Sn was tested as an interesting candidate to alter the composition of the semiconductor near its surface, potentially forming a narrow band gap (0.2 eV) SnTe or a graded alloy with SnTe in GeTe. For this purpose, a novel contact stack of Sn/Fe/Au was employed and compared to a conventional Ti/Pt/Au stack. Two different premetallization surface treatments of HCl and deionized (DI) H 2 O were employed to make a Te-rich and Ge-rich interface, respectively. Contact resistance values were extracted using the refined transfer length method. The best results were obtained with DI H 2 O for the Sn-based contacts but HCl treatment for the Ti/Pt/Au contacts. The as-deposited contacts had the R c (ρ c ) of 0.006 Ω·mm (8 × 10 -9 Ω·cm 2 ) for Sn/Fe/Au and 0.010 Ω·mm (3 × 10 -8 Ω·cm 2 ) for Ti/Pt/Au. However, the Sn/Fe/Au contacts were thermally stable, and their resistance decreased further to 0.004 Ω·mm (4 × 10 -9 Ω·cm 2 ) after annealing at 200 °C. In contrast, the contact resistance of the Ti/Pt/Au stack increased to 0.012 Ω·mm (4 × 10 -8 Ω·cm 2 ). Transmission electron microscopy was used to characterize the interfacial reactions between the metals and GeTe. It was found that formation of SnTe at the interface, in addition to Fe diffusion (doping) into GeTe, is likely responsible for the superior performance of Sn/Fe/Au contacts, resulting in one of the lowest reported contact resistances on GeTe.

Stabilization of Wide Band-Gap p-Type Wurtzite MnTe Thin Films on Amorphous Substrates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zakutayev, Andriy A; Siol, Sebastian; Han, Yanbing

An important challenge in the development of optoelectronic devices for energy conversion applications is the search for suitable p-type contact materials. For example, p-type MnTe would be a promising alternative back contact to due to their chemical compatibility, but at normal conditions it has too narrow band gap due to octahedrally coordinated nickeline (NC) structure. The tetrahedrally coordinated wurtzite (WZ) polymorph of MnTe has not been reported, but it is especially interesting due to its predicted wider band gap, and because of better structural compatibility with CdTe and related II-VI semiconductor materials. Here, we report on the stabilization of WZ-MnTemore » thin films on amorphous indium zinc oxide (a-IZO) substrates relevant to photovoltaic applications. Optical spectroscopy of the WZ-MnTe films shows a wide direct band gap of Eg = 2.7 eV, while PES measurements reveal weak p-type doping with the Fermi level 0.6 eV above the valence band maximum. The results of electron microscopy and photoelectron spectroscopy (PES) measurements indicate that the WZ-MnTe is stabilized due to interdiffusion at the interface with IZO. The results of this work introduce a substrate stabilized WZ-MnTe polymorph as a potential p-type contact material candidate for future applications in CdTe devices for solar energy conversion and other optoelectronic technologies.« less

Peculiar atomic dynamics in liquid GeTe with asymmetrical bonding: Observation by inelastic x-ray scattering

NASA Astrophysics Data System (ADS)

Inui, M.; Koura, A.; Kajihara, Y.; Hosokawa, S.; Chiba, A.; Kimura, K.; Shimojo, F.; Tsutsui, S.; Baron, A. Q. R.

2018-05-01

Collective dynamics in liquid GeTe was investigated by inelastic x-ray scattering at 2 ≤Q ≤31 nm-1 . The dynamic structure factor shows clear inelastic excitations. The excitation energies at low Q disperse with increasing Q , consistent with the behavior of a longitudinal-acoustic excitation. The dispersion curve has a flat-topped region around the pseudo-Brillouin-zone boundary, similar to what is observed in liquid Bi [Inui et al., Phys. Rev. B 92, 054206 (2015), 10.1103/PhysRevB.92.054206]. The dynamic structure factor shows a low-frequency excitation, and its coupling with the longitudinal-acoustic mode plays an important role for a flat-topped dispersion. From these results, it is inferred that atomic dynamics in liquid GeTe is strongly affected by a Peierls distortion similar to liquid Bi. By comparing the momentum transfer dependence of the excitation energy and quasielastic linewidth to partial structure factors obtained by our own ab initio molecular dynamics simulation for liquid GeTe, the quasielastic and inelastic components were found to be correlated with Te-Te and Ge-(Ge,Te) partial structure factors, respectively.

Role of oxidative stress in multiparity-induced endothelial dysfunction.

PubMed

Tawfik, Huda E; Cena, Jonathan; Schulz, Richard; Kaufman, Susan

2008-10-01

Multiparity is associated with increased risk of cardiovascular disease. We tested whether multiparity induces oxidative stress in rat vascular tissue. Coronary arteries and thoracic aorta were isolated from multiparous and age-matched virgin rats. Relaxation to ACh and sodium nitroprusside (SNP) was measured by wire myography. We also tested the effect of the superoxide dismutase mimetic MnTE2PyP (30 microM), the NADPH oxidase inhibitor apocynin (10 microM), and the peroxynitrite scavenger FeTPPs (10 microM) on ACh-mediated relaxation in coronary arteries. Vascular superoxide anion was measured using the luminol derivative L-012 and nitric oxide (NO) generation by the Griess reaction. Multiparity reduced maximal response and sensitivity to ACh in coronary arteries [maximal relaxation (E(max)): multiparous 49+/-3% vs. virgins 95%+/-3%; EC(50): multiparous 135+/-1 nM vs. virgins 60+/-1 nM], and in aortic rings (E(max): multiparous 38+/-3% vs. virgins 79+/-4%; EC(50): multiparous 160+/-2 nM vs. virgins 90+/-3 nM). Coronary arteries from the two groups relaxed similarly to SNP. Superoxide anions formation was significantly higher in both coronary arteries (2.8-fold increase) and aorta (4.1-fold increase) from multiparous rats compared with virgins. In multiparous rats, incubation with MnTE2PyP, apocynin, and FeTPPs improved maximal relaxation to ACh (MnTE2PyP: 74+/-5%; vehicle: 41+/-5%; apocynin: 73+/-3% vs. vehicle: 41+/-3%; FeTPPs: 72+/-3% vs. vehicle: 46+/-3%) and increased sensitivity (EC(50): MnTE2PyP: 61+/-0.5 nM vs. vehicle: 91+/-1 nM; apocynin: 45+/-3 nM vs. vehicle: 91+/-6 nM; FeTPP: 131 +/- 2 nM vs. vehicle: 185+/-1 nM). Multiparity also reduced total nitrate/nitrite levels (multiparous: 2.5+/-2 micromol/mg protein vs. virgins: 7+/-1 micromol/mg protein) and endothelial nitric oxide synthase protein levels (multiparous: 0.53+/-0.1 protein/actin vs. virgins: 1.0+/-0.14 protein/actin). These data suggest that multiparity induces endothelial dysfunction through decreased NO bioavailability and increased reactive oxygen species formation.

Tetanus Immunity among Women Aged 15 to 39 Years in Cambodia: a National Population-Based Serosurvey, 2012

PubMed Central

Mao, Bunsoth; Buth, Sokhal; Wannemuehler, Kathleen A.; Sørensen, Charlotte; Kannarath, Chheng; Jenks, M. Harley; Moss, Delynn M.; Priest, Jeffrey W.; Soeung, Sann Chan; Deming, Michael S.; Lammie, Patrick J.; Gregory, Christopher J.

2016-01-01

To monitor progress toward maternal and neonatal tetanus elimination (MNTE) in Cambodia, we conducted a nationwide serosurvey of tetanus immunity in 2012. Multistage cluster sampling was used to select 2,154 women aged 15 to 39 years. Tetanus toxoid antibodies in serum samples were measured by gold-standard double-antigen enzyme-linked immunosorbent assay (DAE) and a novel multiplex bead assay (MBA). Antibody concentrations of ≥0.01 IU/ml by DAE or the equivalent for MBA were considered seroprotective. Estimated tetanus seroprotection was 88% (95% confidence interval [CI], 86 to 89%); 64% (95% CI, 61 to 67%) of women had antibody levels of ≥1.0 IU/ml. Seroprotection was significantly lower (P < 0.001) among women aged 15 to 19 years (63%) and 20 to 24 years (87%) than among those aged ≥25 years (96%), among nulliparous women than among parous women (71 versus 97%), and among those living in the western region than among those living in other regions (82 versus 89%). The MBA showed high sensitivity (99% [95% CI, 98 to 99%]) and specificity (92% [95% CI, 88 to 95%]) compared with DAE. Findings were compatible with MNTE in Cambodia (≥80% protection). Tetanus immunity gaps should be addressed through strengthened routine immunization and targeted vaccination campaigns. Incorporating tetanus testing in national serosurveys using MBAs, which can measure immunity to multiple pathogens simultaneously, may be beneficial for monitoring MNTE. PMID:27053629

Tetanus Immunity among Women Aged 15 to 39 Years in Cambodia: a National Population-Based Serosurvey, 2012.

PubMed

Scobie, Heather M; Mao, Bunsoth; Buth, Sokhal; Wannemuehler, Kathleen A; Sørensen, Charlotte; Kannarath, Chheng; Jenks, M Harley; Moss, Delynn M; Priest, Jeffrey W; Soeung, Sann Chan; Deming, Michael S; Lammie, Patrick J; Gregory, Christopher J

2016-07-01

To monitor progress toward maternal and neonatal tetanus elimination (MNTE) in Cambodia, we conducted a nationwide serosurvey of tetanus immunity in 2012. Multistage cluster sampling was used to select 2,154 women aged 15 to 39 years. Tetanus toxoid antibodies in serum samples were measured by gold-standard double-antigen enzyme-linked immunosorbent assay (DAE) and a novel multiplex bead assay (MBA). Antibody concentrations of ≥0.01 IU/ml by DAE or the equivalent for MBA were considered seroprotective. Estimated tetanus seroprotection was 88% (95% confidence interval [CI], 86 to 89%); 64% (95% CI, 61 to 67%) of women had antibody levels of ≥1.0 IU/ml. Seroprotection was significantly lower (P < 0.001) among women aged 15 to 19 years (63%) and 20 to 24 years (87%) than among those aged ≥25 years (96%), among nulliparous women than among parous women (71 versus 97%), and among those living in the western region than among those living in other regions (82 versus 89%). The MBA showed high sensitivity (99% [95% CI, 98 to 99%]) and specificity (92% [95% CI, 88 to 95%]) compared with DAE. Findings were compatible with MNTE in Cambodia (≥80% protection). Tetanus immunity gaps should be addressed through strengthened routine immunization and targeted vaccination campaigns. Incorporating tetanus testing in national serosurveys using MBAs, which can measure immunity to multiple pathogens simultaneously, may be beneficial for monitoring MNTE. Copyright © 2016, American Society for Microbiology. All Rights Reserved.

Phase-Change Memory Materials by Design: A Strain Engineering Approach.

PubMed

Zhou, Xilin; Kalikka, Janne; Ji, Xinglong; Wu, Liangcai; Song, Zhitang; Simpson, Robert E

2016-04-20

Van der Waals heterostructure superlattices of Sb2 Te1 and GeTe are strain-engineered to promote switchable atomic disordering, which is confined to the GeTe layer. Careful control of the strain in the structures presents a new degree of freedom to design the properties of functional superlattice structures for data storage and photonics applications. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Temperature-Dependent Electrical Conductivity of GeTe-Based RF Switches

DTIC Science & Technology

2015-03-31

Short, high temperature pulses result in a melt -quench cycle, amorphizing the GeTe and leaving the switch in the electrically insulating OFF state...Longer, lower temperature pulses result in the recrystallization of the GeTe, leaving the switch in the electrically conductive ON state. The...shown to vary only weakly with temperature. OFF-state S-parameters also exhibit slight temperature variation, with an inflection point of ~175

Gold fillings unravel the vacancy role in the phase transition of GeTe

NASA Astrophysics Data System (ADS)

Feng, Jinlong; Xu, Meng; Wang, Xiaojie; Lin, Qi; Cheng, Xiaomin; Xu, Ming; Tong, Hao; Miao, Xiangshui

2018-02-01

Phase change memory (PCM) is an important candidate for future memory devices. The crystalline phase of PCM materials contains abundant intrinsic vacancies, which plays an important role in the rapid phase transition upon memory switching. However, few experimental efforts have been invested to study these invisible entities. In this work, Au dopants are alloyed into the crystalline GeTe to fill the intrinsic Ge vacancies so that the role of these vacancies in the amorphization of GeTe can be indirectly studied. As a result, the reduction of Ge vacancies induced by Au dopants hampers the amorphization of GeTe as the activation energy of this process becomes higher. This is because the vacancy-interrupted lattice can be "repaired" by Au dopants with the recovery of bond connectivity. Our results demonstrate the importance of vacancies in the phase transition of chalcogenides, and we employ the percolation theory to explain the impact of these intrinsic defects on this vacancy-ridden crystal quantitatively. Specifically, the threshold of amorphization increases with the decrease in vacancies. The understanding of the vacancy effect sheds light on the long-standing puzzle of the mechanism of ultra-fast phase transition in PCMs. It also paves the way for designing low-power-consumption electronic devices by reducing the threshold of amorphization in chalcogenides.

The GETE approach to facilitating the commercialization and use of DOE-developed environmental technologies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harvey, T.N.

The Global Environmental Technology Enterprise (GETE) was conceived to develop and implement strategies to facilitate the commercialization of innovative, cost-effective Department of Energy (DOE)-developed environmental technologies. These strategies are needed to aid DOE`s clean-up mission; to break down barriers to commercialization; and to build partnerships between the federal government and private industry in order to facilitate the development and use of innovative environmental technologies.

Materials Data on MnTe2O5 (SG:133) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

In-situ crystallization of GeTe\\GaSb phase change memory stacked films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Velea, A., E-mail: alin.velea@psi.ch; National Institute of Materials Physics, RO-077125 Magurele, Ilfov; Borca, C. N.

2014-12-21

Single and double layer phase change memory structures based on GeTe and GaSb thin films were deposited by pulsed laser deposition (PLD). Their crystallization behavior was studied using in-situ synchrotron techniques. Electrical resistance vs. temperature investigations, using the four points probe method, showed transition temperatures of 138 °C and 198 °C for GeTe and GaSb single films, respectively. It was found that after GeTe crystallization in the stacked films, Ga atoms from the GaSb layer diffused in the vacancies of the GeTe crystalline structure. Therefore, the crystallization temperature of the Sb-rich GaSb layer is decreased by more than 30 °C. Furthermore, at 210 °C,more » the antimony excess from GaSb films crystallizes as a secondary phase. At higher annealing temperatures, the crystalline Sb phase increased on the expense of GaSb crystalline phase which was reduced. Extended X-ray absorption fine structure (EXAFS) measurements at the Ga and Ge K-edges revealed changes in their local atomic environments as a function of the annealing temperature. Simulations unveil a tetrahedral configuration in the amorphous state and octahedral configuration in the crystalline state for Ge atoms, while Ga is four-fold coordinated in both as-deposited and annealed samples.« less

Electronic Correlation and Magnetism in the Ferromagnetic Metal Fe 3GeTe 2

DOE PAGES

Zhu, Jian-Xin; Janoschek, Marc; Chaves, D. S.; ...

2016-04-05

Motivated by the search for design principles of rare-earth-free strong magnets, we present a study of electronic structure and magnetic properties of the ferromagnetic metal Fe3GeTe2 within local density approximation (LDA) of the density functional theory, and its combination with dynamical mean-field theory (DMFT). For comparison to these calculations, we have measured magnetic and thermodynamic properties as well as X-ray magnetic circular dichroism and the photoemission spectrum of single crystal Fe3GeTe2. We find that the experimentally determined Sommerfeld coefficient is enhanced by an order of magnitude with respect to the LDA value. This enhancement can be partially explained by LDA+DMFT.more » Additionally, the inclusion of dynamical electronic correlation effects provides the experimentally observed magnetic moments, and the spectral density is in better agreement with photoemission data. Lastly, these results establish the importance of electronic correlations in this ferromagnet.« less

Effective performance for undoped and boron-doped double-layered nanoparticles-copper telluride and manganese telluride on tungsten oxide photoelectrodes for solar cell devices.

PubMed

Srathongluan, Pornpimol; Vailikhit, Veeramol; Teesetsopon, Pichanan; Choopun, Supab; Tubtimtae, Auttasit

2016-11-01

This work demonstrates the synthesis of a novel double-layered Cu2-xTe/MnTe structure on a WO3 photoelectrode as a solar absorber for photovoltaic devices. Each material absorber is synthesized using a successive ionic layer adsorption and reaction (SILAR) method. The synthesized individual particle sizes are Cu2-xTe(17) ∼5-10nm and MnTe(3) ∼2nm, whereas, the aggregated particle sizes of undoped and boron-doped Cu2-xTe(17)/MnTe(11) are ∼50 and 150nm, respectively. The larger size after doping is due to the interconnecting of nanoparticles as a network-like structure. A new alignment of the energy band is constructed after boron/MnTe(11) is coated on boron/Cu2-xTe nanoparticles (NPs), leading to a narrower Eg equal to 0.58eV. Then, the valence band maximum (VBM) and conduction band minimum (CBM) with a trap state are also up-shifted to near the CBM of WO3, leading to the shift of a Fermi level for ease of electron injection. The best efficiency of 1.41% was yielded for the WO3/boron-doped [Cu2-xTe(17)/MnTe(11)] structure with a photocurrent density (Jsc)=16.43mA/cm(2), an open-circuit voltage (Voc)=0.305V and a fill factor (FF)=28.1%. This work demonstrates the feasibility of this double-layered structure with doping material as a solar absorber material. Copyright © 2016 Elsevier Inc. All rights reserved.

Manganese superoxide dismutase: beyond life and death

PubMed Central

Holley, Aaron K.; Dhar, Sanjit Kumar; Xu, Yong

2010-01-01

Manganese superoxide dismutase (MnSOD) is a nuclear-encoded antioxidant enzyme that localizes to the mitochondria. Expression of MnSOD is essential for the survival of aerobic life. Transgenic mice expressing a luciferase reporter gene under the control of the human MnSOD promoter demonstrate that the level of MnSOD is reduced prior to the formation of cancer. Overexpression of MnSOD in transgenic mice reduces the incidences and multiplicity of papillomas in a DMBA/TPA skin carcinogenesis model. However, MnSOD deficiency does not lead to enhanced tumorigenicity of skin tissue similarly treated because MnSOD can modulate both the p53-mediated apoptosis and AP-1-mediated cell proliferation pathways. Apoptosis is associated with an increase in mitochondrial levels of p53 suggesting a link between MnSOD deficiency and mitochondrial-mediated apoptosis. Activation of p53 is preventable by application of a SOD mimetic (MnTE-2-PyP5+). Thus, p53 translocation to mitochondria and subsequent inactivation of MnSOD explain the observed mitochondrial dysfunction that leads to transcription-dependent mechanisms of p53-induced apoptosis. Administration of MnTE-2-PyP5+ following apoptosis but prior to proliferation leads to suppression of protein carbonyls and reduces the activity of AP-1 and the level of the proliferating cellular nuclear antigen, without reducing the activity of p53 or DNA fragmentation following TPA treatment. Remarkably, the incidence and multiplicity of skin tumors are drastically reduced in mice that receive MnTE-2-PyP5+ prior to cell proliferation. The results demonstrate the role of MnSOD beyond its essential role for survival and suggest a novel strategy for an antioxidant approach to cancer intervention. PMID:20454814

Effects of Ge replacement in GeTe by Ag or Sb on the Seebeck coefficient and carrier concentration modified by local electron imbalance

NASA Astrophysics Data System (ADS)

Levin, E. M.; Howard, A.; Straszheim, W. E.

2015-03-01

XRD, SEM, EDS, 125Te NMR, Seebeck coefficient, and electrical resistivity of AgxGe50-xTe50 and SbxGe50-xTe50 alloys have been studied. Replacement of Ge in GeTe by Sb significantly increases the Seebeck coefficient, while replacement by Ag decreases it. These effects can be attributed to a change in carrier concentration observed via 125Te NMR spin-lattice relaxation measurements and NMR signal position, which mostly depends on the Knight shift. Variation in carrier concentration in AgxGe50-xTe50 and SbxGe50-xTe50 can be attributed to different electron configurations of valence electrons of Ag (4d105s1) and Sb (5s25p3) compared to that of Ge (4s24p2) resulting in local electron imbalances and changing the concentration of charge carrier (holes) generated by Ge vacancies. In contrast, our 125Te NMR and Seebeck coefficient data for Ag2Sb2Ge46Te50 are similar to those observed for GeTe. This shows that effects from Ag and Sb compensate each other and indicates the existence of [Ag +Sb] pairs. The effects of Ge replacement in GeTe by Ag, Sb, or [Ag +Sb] on rhombohedral lattice distortion also have been analyzed. Interplay between the Seebeck coefficient and electrical resistivity in these alloys results in variation of power factor; the value of 45 mW/cm K2, the highest among known tellurides, was found for Sb2Ge48Te50.

Magnetic microstructure and magnetic properties of uniaxial itinerant ferromagnet Fe 3GeTe 2

DOE PAGES

León-Brito, Neliza; Bauer, Eric Dietzgen; Ronning, Filip; ...

2016-08-28

Here, magnetic force microscopy was used to observe the magnetic microstructure of Fe 3GeTe 2 at 4 K on the (001) surface. The surface magnetic structure consists of a two-phase domain branching pattern that is characteristic for highly uniaxial magnets in the plane perpendicular to the magnetic easy axis. The average surface magnetic domain width D s = 1.3 μm determined from this pattern, in combination with intrinsic properties calculated from bulk magnetization data (the saturation magnetization M s = 376 emu/cm 3 and the uniaxial magnetocrystalline anisotropy constant K u = 1.46 × 10 7 erg/cm 3), was usedmore » to determine the following micromagnetic parameters for Fe 3GeTe 2 from phenomenological models: the domain wall energy γ w = 4.7 erg/cm 2, the domain wall thickness δ w = 2.5 nm, the exchange stiffness constant A ex = 0.95 × 10 –7 erg/cm, the exchange length l ex = 2.3 nm, and the critical single domain particle diameter d c = 470 nm.« less

Directional Forces by Momentumless Excitation and Order-to-Order Transition in Peierls-Distorted Solids: The Case of GeTe

NASA Astrophysics Data System (ADS)

Chen, Nian-Ke; Li, Xian-Bin; Bang, Junhyeok; Wang, Xue-Peng; Han, Dong; West, Damien; Zhang, Shangbai; Sun, Hong-Bo

2018-05-01

Time-dependent density-functional theory molecular dynamics reveals an unexpected effect of optical excitation in the experimentally observed rhombohedral-to-cubic transition of GeTe. The excitation induces coherent forces along [001], which may be attributed to the unique energy landscape of Peierls-distorted solids. The forces drive the A1 g optical phonon mode in which Ge and Te move out of phase. Upon damping of the A1 g mode, phase transition takes place, which involves no atomic diffusion, defect formation, or the nucleation and growth of the cubic phase.

Self-organization of a periodic structure between amorphous and crystalline phases in a GeTe thin film induced by femtosecond laser pulse amorphization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Katsumata, Y.; Morita, T.; Morimoto, Y.

A self-organized fringe pattern in a single amorphous mark of a GeTe thin film was formed by multiple femtosecond pulse amorphization. Micro Raman measurement indicates that the fringe is a periodic alternation between crystalline and amorphous phases. The period of the fringe is smaller than the irradiation wavelength and the direction is parallel to the polarization direction. Snapshot observation revealed that the fringe pattern manifests itself via a complex but coherent process, which is attributed to crystallization properties unique to a nonthermally amorphized phase and the distinct optical contrast between crystalline and amorphous phases.

Realizing zT of 2.3 in Ge1-x-y Sbx Iny Te via Reducing the Phase-Transition Temperature and Introducing Resonant Energy Doping.

PubMed

Hong, Min; Chen, Zhi-Gang; Yang, Lei; Zou, Yi-Chao; Dargusch, Matthew S; Wang, Hao; Zou, Jin

2018-03-01

GeTe with rhombohedral-to-cubic phase transition is a promising lead-free thermoelectric candidate. Herein, theoretical studies reveal that cubic GeTe has superior thermoelectric behavior, which is linked to (1) the two valence bands to enhance the electronic transport coefficients and (2) stronger enharmonic phonon-phonon interactions to ensure a lower intrinsic thermal conductivity. Experimentally, based on Ge 1- x Sb x Te with optimized carrier concentration, a record-high figure-of-merit of 2.3 is achieved via further doping with In, which induces the distortion of the density of states near the Fermi level. Moreover, Sb and In codoping reduces the phase-transition temperature to extend the better thermoelectric behavior of cubic GeTe to low temperature. Additionally, electronic microscopy characterization demonstrates grain boundaries, a high-density of stacking faults, and nanoscale precipitates, which together with the inevitable point defects result in a dramatically decreased thermal conductivity. The fundamental investigation and experimental demonstration provide an important direction for the development of high-performance Pb-free thermoelectric materials. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Nanoscale amorphization of GeTe nanowire with conductive atomic force microscope.

PubMed

Kim, JunHo

2014-10-01

We fabricated GeTe nanowires by using Au catalysis mediated vapor-liquid-solid method. The fabricated nanowires were confirmed by X-ray diffraction, scanning electron microscopy and transmission electron microscopy. For a nanowire with - 150 nm diameter, we performed amorphization experiment with conductive atomic force microscope. We examined the structural change of the nanowire with several bias voltages from 0 V to 10 V. Above bias voltage of 6-7 V, some points of the nanowire showed transition to amorphous phase. The consumed energy for the amorphization was estimated to be 4-5 nJ, which was close to the other result of nanowire tested with a four probe device.

Inhibition of Nitric Oxide Synthase Through Depletion of Its Cofactor Tetrahydrobiopterin as a Novel Strategy for Breast Cancer Anti-Angiogenic Therapy

DTIC Science & Technology

2004-09-01

was observed in treated tumors with many becoming completely avascular . A representative image of the effect of MnTE-2-PyP5+ on decreasing vascular...inhibiting downstream expression of important factors such as tumor necrosis factor and interleukin- 1 3 (31, 32). Relevant to the current study

Effect of lipophilicity of Mn (III) ortho N-alkylpyridyl- and diortho N, N'-diethylimidazolylporphyrins in two in-vitro models of oxygen and glucose deprivation-induced neuronal death.

PubMed

Wise-Faberowski, Lisa; Warner, David S; Spasojevic, Ivan; Batinic-Haberle, Ines

2009-04-01

In vivo investigations have confirmed the beneficial effects of hydrophilic, cationic Mn(III) porphyrin-based catalytic antioxidants in different models of oxidative stress. Using a cell culture model of rat mixed neuronal/glial cells, this study investigated the effect of MnTnOct-2-PyP5+ on oxygen and glucose deprivation (OGD)-induced cell death as compared to the effects of widely studied hydrophilic analogues MnTE-2-PyP5+ and MnTDE-2-ImP5+ and a standard compound, dizocilpine (MK-801). It was hypothesized that the octylpyridylporphyrin, MnTnOct-2-PyP5+, a lipophilic but equally potent antioxidant as the other two porphyrins, would be more efficacious in reducing OGD-induced cell death due to its higher bioavailability. Cell death was evaluated at 24 h using lactate dehydrogenase (LDH) release and propidium iodide staining. At concentrations from 3-100 microM, all three porphyrins reduced cell death as compared to cultures exposed to OGD alone, the effects depending upon the concentrations and type of treatment. To assess the effect of lipophilicity the additional experiments were performed using submicromolar concentrations of MnTnOct-2-PyP5+ in an organotypic hippocampal slice model of OGD with propidium iodide and Sytox staining. When compared to oxygen and glucose deprivation alone, concentrations of MnTnOct-2-PyP5+ as low as 0.01 microM significantly (p<0.001; power 1.0) reduced neuronal cells similar to control. This is the first in vitro study on the mammalian cells which indicates that MnTnOct-2-PyP5+ is up to 3000-fold more efficacious than equally potent hydrophilic analogues, due entirely to its increased bioavailability. Such remarkable increase in efficacy parallels 5.7-orders of magnitude increase in lipophilicity of MnTnOct-2-PyP5+ (log P=-0.77) when compared to MnTE-2-PyP5+ (log POW=-6.43), POW being partition coefficient between n-octanol and water.

Large-scale production of (GeTe) x (AgSbTe 2) 100$-$x (x=75, 80, 85, 90) with enhanced thermoelectric properties via gas-atomization and spark plasma sintering

DOE PAGES

Kim, Hyo-Seob; Ames Lab., Ames, IA; Dharmaiah, Peyala; ...

2017-01-30

(GeTe) x(AgSbTe 2) 100$-$x: TAGS thermoelectrics are an attractive class of materials due to their combination of non-toxicity and good conversion efficiency at mid-temperature ranges. Here in the present work, we have utilized energy and time efficient high-pressure gas atomization and spark-plasma sintering techniques for large-scale preparation of samples with varying composition (i.e., (GeTe) x(AgSbTe 2) 100$-$x where x = 75, 80, 85, and 90). High-temperature x-ray diffraction was used to understand the phase transformation mechanism of the as-atomized powders. Detailed high-resolution transmission electron microscopy of the sintered samples revealed the presence of nanoscale precipitates, antiphase, and twin boundaries. Themore » nanoscale twins and antiphase boundaries serve as phonon scattering centers, leading to the reduction of total thermal conductivity in TAGS-80 and 90 samples. The maximum ZT obtained was 1.56 at 623 K for TAGS-90, which was ~94% improvement compared to values previously reported. The presence of the twin boundaries also resulted in a high fracture toughness (K IC) of the TAGS-90 sample due to inhibition of dislocation movement at the twin boundary.« less

Phase Transitions of Thermoelectric TAGS-85.

PubMed

Kumar, Anil; Vermeulen, Paul A; Kooi, Bart J; Rao, Jiancun; van Eijck, Lambert; Schwarzmüller, Stefan; Oeckler, Oliver; Blake, Graeme R

2017-12-18

The alloys (GeTe) x (AgSbTe 2 ) 100-x , commonly known as TAGS-x, are among the best performing p-type thermoelectric materials for the composition range 80 ≤ x ≤ 90 and in the temperature range 200-500 °C. They adopt a rhombohedrally distorted rocksalt structure at room temperature and are reported to undergo a reversible phase transition to a cubic structure at ∼250 °C. However, we show that, for the optimal x = 85 composition (TAGS-85), both the structural and thermoelectric properties are highly sensitive to the initial synthesis method employed. Single-phase rhombohedral samples exhibit the best thermoelectric properties but can only be obtained after an annealing step at 600 °C during initial cooling from the melt. Under faster cooling conditions, the samples obtained are inhomogeneous, containing multiple rhombohedral phases with a range of lattice parameters and exhibiting inferior thermoelectric properties. We also find that when the room-temperature rhombohedral phase is heated, an intermediate trigonal structure containing ordered cation vacancy layers is formed at ∼200 °C, driven by the spontaneous precipitation of argyrodite-type Ag 8 GeTe 6 which alters the stoichiometry of the TAGS-85 matrix. The rhombohedral and trigonal phases of TAGS-85 coexist up to 380 °C, above which a single cubic phase is obtained and the Ag 8 GeTe 6 precipitates redissolve into the matrix. On subsequent cooling a mixture of rhombohedral, trigonal, and Ag 8 GeTe 6 phases is again obtained. Initially single-phase samples exhibit thermoelectric power factors of up to 0.0035 W m -1 K -2 at 500 °C, a value that is maintained on subsequent thermal cycling and which represents the highest power factor yet reported for undoped TAGS-85. Therefore, control over the structural homogeneity of TAGS-85 as demonstrated here is essential in order to optimize the thermoelectric performance.

Resolving glass transition in Te-based phase-change materials by modulated differential scanning calorimetry

NASA Astrophysics Data System (ADS)

Chen, Yimin; Mu, Sen; Wang, Guoxiang; Shen, Xiang; Wang, Junqiang; Dai, Shixun; Xu, Tiefeng; Nie, Qiuhua; Wang, Rongping

2017-10-01

Glass transitions of Te-based phase-change materials (PCMs) were studied by modulated differential scanning calorimetry. It was found that both Ge2Sb2Te5 and GeTe are marginal glass formers with ΔT (= T x - T g) less than 2.1 °C when the heating rate is below 3 °C min-1. The fragilities of Ge2Sb2Te5 and GeTe can be estimated as 46.0 and 39.7, respectively, around the glass transition temperature, implying that a fragile-to-strong transition would be presented in such Te-based PCMs. The above results provide direct experimental evidence to support the investigation of crystallization kinetics in supercooled liquid PCMs.

Syntheses, crystal structures, and properties of six new lanthanide(III) transition metal tellurium(IV) oxyhalides with three types of structures.

PubMed

Shen, Yue-Ling; Mao, Jiang-Gao

2005-07-25

Solid-state reactions of lanthanide(III) oxide (and lanthanide(III) oxyhalide), transition metal halide (and transition metal oxide), and TeO(2) at high temperature lead to six new lanthanide transition metal tellurium(IV) oxyhalides with three different types of structures, namely, DyCuTe(2)O(6)Cl, ErCuTe(2)O(6)Cl, ErCuTe(2)O(6)Br, Sm(2)Mn(Te(5)O(13))Cl(2), Dy(2)Cu(Te(5)O(13))Br(2), and Nd(4)Cu(TeO(3))(5)Cl(3). Compounds DyCuTe(2)O(6)Cl, ErCuTe(2)O(6)Cl, and ErCuTe(2)O(6)Br are isostructural. The lanthanide(III) ion is eight-coordinated by eight oxygen atoms, and the copper(II) ion is five-coordinated by four oxygens and a halide anion in a distorted square pyramidal geometry. The interconnection of Ln(III) and Cu(II) ions by bridging tellurite anions results in a three-dimensional (3D) network with tunnels along the a-axis; the halide anion and the lone-pair electrons of the tellurium(IV) ions are oriented toward the cavities of the tunnels. Compounds Sm(2)Mn(Te(5)O(13))Cl(2) and Dy(2)Cu(Te(5)O(13))Br(2) are isostructural. The lanthanide(III) ions are eight-coordinated by eight oxygens, and the divalent transition metal ion is octahedrally coordinated by six oxygens. Two types of polymeric tellurium(IV) oxide anions are formed: Te(3)O(8)(4)(-) and Te(4)O(10)(4)(-). The interconnection of the lanthanide(III) and divalent transition metal ions by the above two types of polymeric tellurium(IV) oxide anions leads to a 3D network with long, narrow-shaped tunnels along the b-axis. The halide anions remain isolated and are located at the above tunnels. Nd(4)Cu(TeO(3))(5)Cl(3) features a different structure. All five of the Nd(III) ions are eight-coordinated (NdO(8) for Nd(1), Nd(2), Nd(4), and Nd(5) and NdO(7)Cl for Nd(3)), and the copper(I) ion is tetrahedrally coordinated by four chloride anions. The interconnection of Nd(III) ions by bridging tellurite anions resulted in a 3D network with large tunnels along the b-axis. The CuCl(4) tetrahedra are interconnected into a 1D two-unit repeating (zweier) chain via corner-sharing. These 1D copper(I) chloride chains are inserted into the tunnels of the neodymium(III) tellurite via Nd-Cl-Cu bridges. Luminescent studies show that ErCuTe(2)O(6)Cl and Nd(4)Cu(TeO(3))(5)Cl(3) exhibit strong luminescence in the near-IR region. Magnetic measurements indicate the antiferromagnetic interactions between magnetic centers in these compounds.

125Te NMR chemical-shift trends in PbTe–GeTe and PbTe–SnTe alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Njegic, Bosiljka; Levin, Evgenii M.; Schmidt-Rohr, Klaus

2013-10-08

Complex tellurides, such as doped PbTe, GeTe, and their alloys, are among the best thermoelectric materials. Knowledge of the change in 125Te NMR chemical shift due to bonding to dopant or “solute” atoms is useful for determination of phase composition, peak assignment, and analysis of local bonding. We have measured the 125Te NMR chemical shifts in PbTe-based alloys, Pb 1-xGe xTe and Pb 1-xSn xTe, which have a rocksalt-like structure, and analyzed their trends. For low x, several peaks are resolved in the 22-kHz MAS 125Te NMR spectra. A simple linear trend in chemical shifts with the number of Pbmore » neighbors is observed. No evidence of a proposed ferroelectric displacement of Ge atoms in a cubic PbTe matrix is detected at low Ge concentrations. The observed chemical shift trends are compared with the results of DFT calculations, which confirm the linear dependence on the composition of the first-neighbor shell. The data enable determination of the composition of various phases in multiphase telluride materials. They also provide estimates of the 125Te chemical shifts of GeTe and SnTe (+970 and +400±150 ppm, respectively, from PbTe), which are otherwise difficult to access due to Knight shifts of many hundreds of ppm in neat GeTe and SnTe.« less

Surface crystallization behavior and physical properties of (GeTe4)85(AgI)15 chalcogenide glass

NASA Astrophysics Data System (ADS)

Zhu, Erwei; Wu, Bo; Zhao, Xuhao; Wang, Jingsong; Lin, Changgui; Wang, Xunsi; Li, Xing; Tian, Peijing

2017-11-01

Glass-ceramics embedded Te and α-GeTe particles were fabricated from (GeTe4)85(AgI)15 chalcohalide glass using an appropriate heat-treatment at fairly low temperatures ranging from 160 to 190 °C for different times. The crystallization behavior and physical properties of the obtained samples were studied in detail. The glass transition temperature of crystallized samples increases with the elongation of crystallization times. And the results of mechanical properties show that, compared with the base glass, the crystallized samples present improved thermal shock resistance and fracture toughness, and meanwhile still remain its good IR transmittance. This study could provide an initial observation of crystallization in telluride glasses, and be of good guidance to fabricate novel telluride glass-ceramics that operating in far-IR spectral region ranging from 2.5 μm to 25 μm.

Magnetic Field-Dependent Magneto-Optical Kerr Effect in [(GeTe)2(Sb2Te3)1]8 Topological Superlattice

NASA Astrophysics Data System (ADS)

Bang, Do; Awano, Hiroyuki; Saito, Yuta; Tominaga, Junji

2016-05-01

We studied the magnetic field dependence of magneto-optical Kerr rotation of the [(GeTe)2/(Sb2Te3)1]8 topological superlattice at different temperatures (from 300 K to 440 K). At low temperatures (less than 360 K), the Kerr signal was within noise level. However, large Kerr rotation peaks with a mirror symmetric loop were at high temperatures (higher than 360 K). The temperature dependence of the observed Kerr signal can be attributed to the breaking of spatial inversion symmetry, which induces a narrow gap in surface state bands due to the Ge atomic layer movement-induced phase transition in the superlattice. We found that the resonant field of each Kerr peak gradually decreases with increasing temperature. On the other hand, the phase transition from a high temperature phase to a low temperature one could be controlled by external magnetic fields.

Importance of non-parabolic band effects in the thermoelectric properties of semiconductors

PubMed Central

Chen, Xin; Parker, David; Singh, David J.

2013-01-01

We present an analysis of the thermoelectric properties of of n-type GeTe and SnTe in relation to the lead chalcogenides PbTe and PbSe. We find that the singly degenerate conduction bands of semiconducting GeTe and SnTe are highly non-ellipsoidal, even very close to the band edges. This leads to isoenergy surfaces with a strongly corrugated shape that is clearly evident at carrier concentrations well below 0.005 e per formula unit (7–9 × 1019 cm−3 depending on material). Analysis within Boltzmann theory suggests that this corrugation may be favorable for the thermoelectric transport. Our calculations also indicate that values of the power factor for these two materials may well exceed those of PbTe and PbSe. As a result these materials may exhibit n-type performance exceeding that of the lead chalcogenides. PMID:24196778

Oxygen Tuned Local Structure and Phase-Change Performance of Germanium Telluride.

PubMed

Zhou, Xilin; Du, Yonghua; Behera, Jitendra K; Wu, Liangcai; Song, Zhitang; Simpson, Robert E

2016-08-10

The effect of oxygen on the local structure of Ge atoms in GeTe-O materials has been investigated. Oxygen leads to a significant modification to the vibrational modes of Ge octahedra, which results from a decrease in its coordination. We find that a defective octahedral Ge network is the crucial fingerprint for rapid and reversible structural transitions in GeTe-based phase change materials. The appearance of oxide Raman modes confirms phase separation into GeO and TeO at high level O doping. Counterintuitively, despite the increase in crystallization temperature of oxygen doped GeTe-O phase change materials, when GeTe-O materials are used in electrical phase change memory cells, the electrical switching energy is lower than the pure GeTe material. This switching energy reduction is ascribed to the smaller change in volume, and therefore smaller enthalpy change, for the oxygen doped GeTe materials.

Materials Data on GeTe7As4 (SG:164) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-02-05

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on Ge(Te2As)2 (SG:166) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Diverse functions of cationic Mn(III) substituted N-pyridylporphyrins, known as SOD mimics

PubMed Central

Batinic-Haberle, Ines; Rajic, Zrinka; Tovmasyan, Artak; Ye, Xiaodong; Leong, Kam W.; Dewhirst, Mark W.; Vujaskovic, Zeljko; Benov, Ludmil; Spasojevic, Ivan

2011-01-01

Oxidative stress, a redox imbalance between the endogenous reactive species and antioxidant systems, is common to numerous pathological conditions such as cancer, central nervous system injuries, radiation injury, diabetes etc. Therefore, compounds able to reduce oxidative stress have been actively sought for over 3 decades. Superoxide is the major species involved in oxidative stress either in its own right or through its progeny, such as ONOO−, H2O2, ·OH, CO3·−, and ·NO2. Therefore, the very first compounds developed in the late 1970-ies were the superoxide dismutase (SOD) mimics. Thus far the most potent mimics have been the cationic meso Mn(III) N-substituted pyridylporphyrins and N,N′-disubstituted imidazolylporphyrins (MnPs), some of them with kcat(O2·−) similar to the kcat of SOD enzymes. Most frequently studied are ortho isomers MnTE-2-PyP5+, MnTnHex-2-PyP5+, and MnTDE-2-ImP5+. The ability to disproportionate O2·− parallels their ability to remove the other major oxidizing species, peroxynitrite, ONOO−. The same structural feature that gives rise to the high kcat (O2·−) and kred (ONOO−), allows MnPs to strongly impact the activation of the redox-sensitive transcription factors, HIF-1α, NF-κB, AP-1, and SP-1, and therefore modify the excessive inflammatory and immune responses. Coupling with cellular reductants and other redox-active endogenous proteins seems to be involved in the actions of Mn porphyrins. While hydrophilic analogues, such as MnTE-2-PyP5+ and MnTDE-2-ImP5+ are potent in numerous animal models of diseases, the lipophilic analogues were developed to cross blood brain barrier and target central nervous system and critical cellular compartment, mitochondria. The modification of its structure, aimed to preserve the SOD-like potency and lipophilicity, and diminish the toxicity, has presently been pursued. The pulmonary radioprotection by MnTnHex-2-PyP5+ was the first efficacy study performed successfully with non-human primates. The Phase I toxicity clinical trials were done on amyotrophic lateral sclerosis patients with N,N′-diethylimidazolium analogue, MnTDE-2-ImP5+ (AEOL10150). Its aggressive development as a wide spectrum radioprotector by Aeolus Pharmaceuticals has been supported by USA Federal government. The latest generation of compounds, bearing oxygens in pyridyl substituents is presently under aggressive development for cancer and CNS injuries at Duke University and is supported by Duke Translational Research Institute, The Wallace H. Coulter Translational Partners Grant Program, Preston Robert Tisch Brain Tumor Center at Duke, and National Institute of Allergy and Infectious Diseases. Metal center of cationic manganese porphyrins easily accepts and donates electrons as exemplified in the catalysis of O2·− dismutation. Thus such compounds may be equally good anti- and pro-oxidants; in either case the beneficial therapeutic effects may be observed. Moreover, while the in vivo effects may appear antioxidative, the mechanism of action of MnPs that produced such effects may be pro-oxidative; the most obvious example being the inhibition of NF-κB. The experimental data therefore teach us that we need to distinguish between the mechanism/s of action/s of MnPs and the effects we observe. A number of factors impact the type of action of MnPs leading to favorable therapeutic effects: levels of reactive species and oxygen, levels of endogenous antioxidants (enzymes and low-molecular compounds), levels of MnPs, their site of accumulation, and the mutual encounters of all of those species. The complexity of in vivo redox systems and the complex redox chemistry of MnPs challenge and motivate us to further our understanding of the physiology of the normal and diseased cell with ultimate goal to successfully treat human diseases. PMID:21616142

Cytotoxic effects of Mn(III) N-alkylpyridylporphyrins in the presence of cellular reductant, ascorbate

PubMed Central

Ye, Xiaodong; Fels, Diane; Tovmasyan, Artak; Aird, Katherine M.; Dedeugd, Casey; Allensworth, Jennifer L.; Kos, Ivan; Park, Won; Spasojevic, Ivan; Devi, Gayathri R.; Dewhirst, Mark W.; Leong, Kam W.; Batinic-Haberle, Ines

2012-01-01

Due to the ability to easily accept and donate electrons Mn(III) N-alkylpyridylporphyrins (MnPs) can dismute O2˙−, reduce peroxynitrite, but also generate reactive species and behave as pro-oxidants if conditions favour such action. Herein two ortho isomers, MnTE-2-PyP5+, MnTnHex-2-PyP5+, and a meta isomer MnTnHex-3-PyP5+, which differ greatly with regard to their metal-centered reduction potential, E1/2 (MnIIIP/MnIIP) and lipophilicity, were explored. Employing MnIIIP/MnIIP redox system for coupling with ascorbate, these MnPs catalyze ascorbate oxidation and thus peroxide production. Consequently, cancer oxidative burden may be enhanced, which in turn would suppress its growth. Cytotoxic effects on Caco-2, Hela, 4T1, HCT116 and SUM149 were studied. When combined with ascorbate, MnPs killed cancer cells via peroxide produced outside of the cell. MnTE-2-PyP5+ was the most efficacious catalyst for peroxide production, while MnTnHex-3-PyP5+ is most prone to oxidative degradation with H2, and thus the least efficacious. A 4T1 breast cancer mouse study of limited scope and success was conducted. The tumour oxidative stress was enhanced and its microvessel density reduced when mice were treated either with ascorbate or MnP/ascorbate; the trend towards tumour growth suppression was detected. PMID:21859376

High thermoelectric potential of Bi{sub 2}Te{sub 3} alloyed GeTe-rich phases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Madar, Naor; Givon, Tom; Mogilyansky, Dmitry

2016-07-21

In an attempt to reduce our reliance on fossil fuels, associated with severe environmental effects, the current research is focused on the identification of the thermoelectric potential of p-type (GeTe){sub 1−x}(Bi{sub 2}Te{sub 3}){sub x} alloys, with x values of up to 20%. Higher solubility limit of Bi{sub 2}Te{sub 3} in GeTe, than previously reported, was identified around ∼9%, extending the doping potential of GeTe by the Bi{sub 2}Te{sub 3} donor dopant, for an effective compensation of the high inherent hole concentration of GeTe toward thermoelectrically optimal values. Around the solubility limit of 9%, an electronic optimization resulted in an impressivemore » maximal thermoelectric figure of merit, ZT, of ∼1.55 at ∼410 °C, which is one of the highest ever reported for any p-type GeTe-rich alloys. Beyond the solubility limit, a Fermi Level Pinning effect of stabilizing the Seebeck coefficient was observed in the x = 12%–17% range, leading to stabilization of the maximal ZTs over an extended temperature range; an effect that was associated with the potential of the governed highly symmetric Ge{sub 8}Bi{sub 2}Te{sub 11} and Ge{sub 4}Bi{sub 2}Te{sub 7} phases to create high valence band degeneracy with several bands and multiple hole pockets on the Fermi surface. At this compositional range, co-doping with additional dopants, creating shallow impurity levels (in contrast to the deep lying level created by Bi{sub 2}Te{sub 3}), was suggested for further electronic optimization of the thermoelectric properties.« less

Thermoelectric Properties of Texture-Controlled (GeTe) x (AgSbTe2)100- x ( x = 75, 80, 85, and 90) Alloys Fabricated by Gas-Atomization and Hot-Extrusion Processes

NASA Astrophysics Data System (ADS)

Kim, Hyo-Seob; Dharmaiah, Peyala; Hong, Soon-Jik

2018-06-01

In this study, p-type (GeTe) x (AgSbTe2)100- x : TAGS- x (where x = 75, 80, 85, and 90) thermoelectric materials were fabricated by a combination of gas atomization and a hot-extrusion process, and the effects of chemical composition on microstructure, thermoelectric, and mechanical properties were investigated. The extruded samples exhibited higher relative densities (> 99%), and a significant orientation degree parallel to the extrusion direction with fine and homogeneous microstructure was observed. The hardness of extruded samples was around 200-260 kgf/mm2, which indicates that they have much better mechanical properties than most other TE materials. The power factor of the extruded samples showed excellent values; the maximum power factor achieved was 3.81 × 10-3 W/mK2 for TAGS-90 at 723 K due to an effective combination of the Seebeck coefficient and electrical conductivity.

Novel two-dimensional ferroelectric PbTe under tension: A first-principles prediction

NASA Astrophysics Data System (ADS)

Zhang, Xilin; Yang, Zongxian; Chen, Yue

2017-08-01

Enhanced ferroelectricity in two-dimensional (2D) SnTe exhibiting a higher transition temperature (Tc) than its bulk counterpart was recently discovered [Chang et al., Science 353(6296), 274-278 (2016)]. Herein, we report that nonferroelectric PbTe can be transformed into a ferroelectric phase by downsizing to two dimensions with suitable equi-biaxial tension. The crystal structure of the ferroelectric phase of 2D PbTe was determined using evolutionary algorithms and density functional theory. The dynamic stabilities of the predicted new phases were investigated using phonon calculations. To validate our results obtained using PbTe, we have also studied the ferroelectricity in GeTe and SnTe at the 2D level and compared them with the literature. The unequal lattice constants and the relative atomic displacements are found to be responsible for ferroelectricity in 2D GeTe, SnTe, and strained PbTe. This study facilitates the development of new 2D ferroelectrics via strain engineering and promotes the integration of ferroelectric devices.

Phase diagram of germanium telluride encapsulated in carbon nanotubes from first-principles searches

NASA Astrophysics Data System (ADS)

Wynn, Jamie M.; Medeiros, Paulo V. C.; Vasylenko, Andrij; Sloan, Jeremy; Quigley, David; Morris, Andrew J.

2017-12-01

Germanium telluride has attracted great research interest, primarily because of its phase-change properties. We have developed a general scheme, based on the ab initio random structure searching (AIRSS) method, for predicting the structures of encapsulated nanowires, and using this we predict a number of thermodynamically stable structures of GeTe nanowires encapsulated inside carbon nanotubes of radii under 9 Å . We construct the phase diagram of encapsulated GeTe, which provides quantitative predictions about the energetic favorability of different filling structures as a function of the nanotube radius, such as the formation of a quasi-one-dimensional rock-salt-like phase inside nanotubes of radii between 5.4 and 7.9 Å . Simulated TEM images of our structures show excellent agreement between our results and experimental TEM imagery. We show that, for some nanotubes, the nanowires undergo temperature-induced phase transitions from one crystalline structure to another due to vibrational contributions to the free energy, which is a first step toward nano-phase-change memory devices.

Mirror-symmetric magneto-optical Kerr rotation using visible light in [(GeTe)2(Sb2Te3)1]n topological superlattices.

PubMed

Bang, Do; Awano, Hiroyuki; Tominaga, Junji; Kolobov, Alexander V; Fons, Paul; Saito, Yuta; Makino, Kotaro; Nakano, Takashi; Hase, Muneaki; Takagaki, Yukihiko; Giussani, Alessandro; Calarco, Raffaella; Murakami, Shuichi

2014-07-17

Interfacial phase change memory (iPCM), that has a structure of a superlattice made of alternating atomically thin GeTe and Sb2Te3 layers, has recently attracted attention not only due to its superior performance compared to the alloy of the same average composition in terms of energy consumption but also due to its strong response to an external magnetic field (giant magnetoresistance) that has been speculated to arise from switching between topological insulator (RESET) and normal insulator (SET) phases. Here we report magneto-optical Kerr rotation loops in the visible range, that have mirror symmetric resonances with respect to the magnetic field polarity at temperatures above 380 K when the material is in the SET phase that has Kramers-pairs in spin-split bands. We further found that this threshold temperature may be controlled if the sample was cooled in a magnetic field. The observed results open new possibilities for use of iPCM beyond phase-change memory applications.

Thermoelectric study of crossroads material MnTe via sulfur doping

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xie, Wenjie, E-mail: xie@imw.uni-stuttgart.de; Populoh, Sascha; Sagarna, Leyre

2014-03-14

Here, we report thermoelectric study of crossroads material MnTe via iso-electronic doping S on the Te-site. MnTe{sub 1-x}S{sub x} samples with nominal S content of x = 0.00, 0.05, and 0.10 were prepared using a melt-quench method followed by pulverization and spark plasma sintering. The X-ray powder diffraction, scanning electron microscopy, and ZAF-corrected compositional analysis confirmed that S uniformly substitutes Te up to slightly over 2%. A higher content of S in the starting materials led to the formation of secondary phases. The thermoelectric properties of MnTe{sub 1-x}S{sub x} samples were characterized by means of Seebeck coefficient, electrical conductivity, and thermal conductivitymore » measurements from 300 K to 773 K. Furthermore, Hall coefficient measurements and a single parabolic band model were used to help gain insights on the effects of S-doping on the scattering mechanism and the carrier effective mass. As expected, S doping not only introduced hole charge carriers but also created short-range defects that effectively scatter heat-carrying phonons at elevated temperatures. On the other hand, we found that S doping degraded the effective mass. As a result, the ZT of MnTe{sub 0.9}S{sub 0.1} was substantially enhanced over the pristine sample near 400 K, while the improvement of ZT became marginal at elevated temperatures. A ZT ∼ 0.65 at 773 K was obtained in all three samples.« less

Mirror-symmetric Magneto-optical Kerr Rotation using Visible Light in [(GeTe)2(Sb2Te3)1]n Topological Superlattices

PubMed Central

Bang, Do; Awano, Hiroyuki; Tominaga, Junji; Kolobov, Alexander V.; Fons, Paul; Saito, Yuta; Makino, Kotaro; Nakano, Takashi; Hase, Muneaki; Takagaki, Yukihiko; Giussani, Alessandro; Calarco, Raffaella; Murakami, Shuichi

2014-01-01

Interfacial phase change memory (iPCM), that has a structure of a superlattice made of alternating atomically thin GeTe and Sb2Te3 layers, has recently attracted attention not only due to its superior performance compared to the alloy of the same average composition in terms of energy consumption but also due to its strong response to an external magnetic field (giant magnetoresistance) that has been speculated to arise from switching between topological insulator (RESET) and normal insulator (SET) phases. Here we report magneto-optical Kerr rotation loops in the visible range, that have mirror symmetric resonances with respect to the magnetic field polarity at temperatures above 380 K when the material is in the SET phase that has Kramers-pairs in spin-split bands. We further found that this threshold temperature may be controlled if the sample was cooled in a magnetic field. The observed results open new possibilities for use of iPCM beyond phase-change memory applications. PMID:25030304

Synthesis, Processing, and Thermoelectric Properties of Germanium-Antimony-Tellurium Based Compounds and Alloys

NASA Astrophysics Data System (ADS)

Williams, Jared Brett

Society has become increasingly more aware of the negative impacts which nonrenewable energy sources have on the environment, and therefore the search for new and more efficient means of energy production has become an important research endeavor. Thermoelectric modules possess the unique ability to convert wasted heat into useful electrical energy via solid state processes, which could vastly improve the efficiency of a number of applications. The materials which accomplish this are typically comprised of semiconductors which exhibit high electrical conductivity, Seebeck coefficient, and thermal resistivity. Together these properties give us a gauge for the overall efficiency of the thermal to electrical energy conversion. Phase change materials are a class of materials primarily used for optical data storage in CDs, DVDs, and Blu-Ray discs. Today's state of the art phase change materials are based on alloys of GeTe and Sb2Te3. These materials have also been found to exhibit high thermoelectric efficiencies. These high efficiencies stem from their complex crystal structure and degenerate semiconducting nature. The purpose of this work was to study and engineer the thermoelectric properties of various alloys and compounds which belong to this family of materials. Specifically studied were the compounds Ge4SbTe5 and Ge17Sb2Te20. In each case various synthesis and processing strategies were implemented to increase the thermoelectric performance and better understand the fundamental electrical and thermal properties. Finally various proposals for future work on these materials are presented, all of which are based on the findings described herein.

Ground state degeneracy, energy barriers, and molecular dynamics evidence for two-dimensional disorder in black phosphorus and monochalcogenide monolayers at finite temperature

NASA Astrophysics Data System (ADS)

Mehboudi, Mehrshad; Barraza-Lopez, Salvador; Dorio, Alex M.; Zhu, Wenjuan; van der Zande, Arend; Churchill, Hugh O. H.; Pacheco-Sanjuan, Alejandro A.; Harriss, Edmund O.; Kumar, Pradeep

Mono-layers of black phosphorus and other two dimensional materials such as mono-layers of SiSe, GeS, GeSe, GeTe, Sns, SnSe, and SnTe with a similar crystalline structure have a four-fold degenerate ground state that leads to two-dimensional disorder at finite temperature. Disorder happens when neighboring atoms gently re-accommodate bonds beyond a critical temperature. In this talk, the effect of atomic numbers on the transition temperature will be discussed. In addition Car-Parinello molecular dynamics calculations at temperatures 30, 300 and 1000 K were performed on supercells containing more than five hundred atoms and the results from these calculations confirm the transition onto a two-dimensional disordered structure past the critical temperature, which is close to room temperature for many of these compounds. References: M. Mehboudi, A.M. Dorio, W. Zhu, A. van der Zande, H.O.H. Churchill, A.A. Pacheco Sanjuan, E.O.H. Harris, P. Kumar, and S. Barraza-Lopez. arXiv:1510.09153.

Magnetic structure and phase stability of the van der Waals bonded ferromagnet Fe 3-xGeTe 2

DOE PAGES

May, Andrew F.; Calder, Stuart A.; Cantoni, Claudia; ...

2016-01-08

The magnetic structure and phase diagram of the layered ferromagnetic compound Fe 3GeTe 2 have been investigated by a combination of synthesis, x-ray and neutron diffraction, high-resolution microscopy, and magnetization measurements. Single crystals were synthesized by self-flux reactions, and single-crystal neutron diffraction finds ferromagnetic order with moments of 1.11(5)μ B/Fe aligned along the c axis at 4 K. These flux-grown crystals have a lower Curie temperature T c ≈ 150 K than crystals previously grown by vapor transport (T c = 220 K). The difference is a reduced Fe content in the flux-grown crystals, as illustrated by the behavior observedmore » in a series of polycrystalline samples. As Fe content decreases, so do the Curie temperature, magnetic anisotropy, and net magnetization. Furthermore, Hall-effect and thermoelectric measurements on flux-grown crystals suggest that multiple carrier types contribute to electrical transport in Fe 3–xGeTe 2 and structurally similar Ni 3–xGeTe 2.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Hyo-Seob; Ames Lab., Ames, IA; Dharmaiah, Peyala

(GeTe) x(AgSbTe 2) 100$-$x: TAGS thermoelectrics are an attractive class of materials due to their combination of non-toxicity and good conversion efficiency at mid-temperature ranges. Here in the present work, we have utilized energy and time efficient high-pressure gas atomization and spark-plasma sintering techniques for large-scale preparation of samples with varying composition (i.e., (GeTe) x(AgSbTe 2) 100$-$x where x = 75, 80, 85, and 90). High-temperature x-ray diffraction was used to understand the phase transformation mechanism of the as-atomized powders. Detailed high-resolution transmission electron microscopy of the sintered samples revealed the presence of nanoscale precipitates, antiphase, and twin boundaries. Themore » nanoscale twins and antiphase boundaries serve as phonon scattering centers, leading to the reduction of total thermal conductivity in TAGS-80 and 90 samples. The maximum ZT obtained was 1.56 at 623 K for TAGS-90, which was ~94% improvement compared to values previously reported. The presence of the twin boundaries also resulted in a high fracture toughness (K IC) of the TAGS-90 sample due to inhibition of dislocation movement at the twin boundary.« less

Electronic properties of GeTe and Ag- or Sb-substituted GeTe studied by low-temperature Te 125 NMR

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cui, J.; Levin, E. M.; Lee, Y.

We have carried out 125Te nuclear magnetic resonance (NMR) in a wide temperature range of 1.5–300 K to investigate the electronic properties of Ge 50 Te 50, Ag 2 Ge 48Te 50 , and Sb 2 Ge 48 Te 50 from a microscopic point of view. From the temperature dependence of the NMR shift (K) and nuclear spin lattice relaxation rate (1/T 1), we found that two bands contribute to the physical properties of the materials. One band overlaps the Fermi level providing the metallic state where no strong electron correlations are revealed by Korringa analysis. The other band ismore » separated from the Fermi level by an energy gap of E g/k B ~67 K, which gives rise to semiconductorlike properties. First-principles calculation reveals that the metallic band originates from the Ge vacancy while the semiconductorlike band is related to the fine structure of the density of states near the Fermi level. We find low-temperature Te125 NMR data for the materials studied here clearly show that Ag substitution increases hole concentration while Sb substitution decreases it.« less

Electronic properties of GeTe and Ag- or Sb-substituted GeTe studied by low-temperature Te 125 NMR

DOE PAGES

Cui, J.; Levin, E. M.; Lee, Y.; ...

2016-08-18

We have carried out 125Te nuclear magnetic resonance (NMR) in a wide temperature range of 1.5–300 K to investigate the electronic properties of Ge 50 Te 50, Ag 2 Ge 48Te 50 , and Sb 2 Ge 48 Te 50 from a microscopic point of view. From the temperature dependence of the NMR shift (K) and nuclear spin lattice relaxation rate (1/T 1), we found that two bands contribute to the physical properties of the materials. One band overlaps the Fermi level providing the metallic state where no strong electron correlations are revealed by Korringa analysis. The other band ismore » separated from the Fermi level by an energy gap of E g/k B ~67 K, which gives rise to semiconductorlike properties. First-principles calculation reveals that the metallic band originates from the Ge vacancy while the semiconductorlike band is related to the fine structure of the density of states near the Fermi level. We find low-temperature Te125 NMR data for the materials studied here clearly show that Ag substitution increases hole concentration while Sb substitution decreases it.« less

Pulsed laser deposited GeTe-rich GeTe-Sb2Te3 thin films

PubMed Central

Bouška, M.; Pechev, S.; Simon, Q.; Boidin, R.; Nazabal, V.; Gutwirth, J.; Baudet, E.; Němec, P.

2016-01-01

Pulsed laser deposition technique was used for the fabrication of Ge-Te rich GeTe-Sb2Te3 (Ge6Sb2Te9, Ge8Sb2Te11, Ge10Sb2Te13, and Ge12Sb2Te15) amorphous thin films. To evaluate the influence of GeTe content in the deposited films on physico-chemical properties of the GST materials, scanning electron microscopy with energy-dispersive X-ray analysis, X-ray diffraction and reflectometry, atomic force microscopy, Raman scattering spectroscopy, optical reflectivity, and sheet resistance temperature dependences as well as variable angle spectroscopic ellipsometry measurements were used to characterize as-deposited (amorphous) and annealed (crystalline) layers. Upon crystallization, optical functions and electrical resistance of the films change drastically, leading to large optical and electrical contrast between amorphous and crystalline phases. Large changes of optical/electrical properties are accompanied by the variations of thickness, density, and roughness of the films due to crystallization. Reflectivity contrast as high as ~0.21 at 405 nm was calculated for Ge8Sb2Te11, Ge10Sb2Te13, and Ge12Sb2Te15 layers. PMID:27199107

Role of chemically and thermally induced crystal lattice distortion in enhancing the Seebeck coefficient in complex tellurides

DOE PAGES

Levin, E. M.; Iowa State Univ., Ames, IA; Kramer, M. J.; ...

2016-07-14

Composition and crystal structure of complex materials can significantly change the Seebeck effect, i.e., heat to electrical energy conversion, which is utilized in thermoelectric materials. Despite decades of studies of various thermoelectric materials and their application, the fundamental understanding of this effect still is limited. One of the most efficient groups of thermoelectric materials is based on GeTe, where Ge is replaced by [Ag + Sb], i.e., Ag xSb xGe 50-2xTe 50 alloys, traditionally shown as (GeTe) m(AgSbTe 2) 100-m (TAGS-m series). Here, in this article, we report on the discovery of two unique phenomena in TAGS materials attributed tomore » the effects from [Ag + Sb] atoms: (i) a linear relation between the Seebeck coefficient and rhombohedral lattice distortion, and (ii) resonance-like temperature-induced behavior of the contribution to the Seebeck coefficient produced by [Ag + Sb] atoms. Finally, our findings show that heat to electrical energy conversion strongly depends on the temperature- and compositionally-induced rhombohedral to cubic transformation where [Ag + Sb] atoms play a crucial mediating role.« less

Thermoelectric device including an alloy of GeTe and AgSbTe as the P-type element

DOEpatents

Skrabek, Emanuel Andrew; Trimmer, Donald Smith

1976-01-01

Improved alloys suitable for thermoelectric applications and having the general formula: (AgSbTe.sub.2).sub.1.sub.-x + (GeTe).sub.x wherein x has a value of about 0.80 and 0.85, have been found to possess unexpectedly high thermoelectric properties such as efficiency index, as well as other improved physical properties.

Analytic Support to Intelligence in Counterinsurgencies

DTIC Science & Technology

2008-01-01

John Hollywood, Thomas Sullivan, Ryan Keefe , David Nealy, and Walter L. Perry, Tar- geting IED Networks in Iraq, Santa Monica, Calif.: RAND...signature of a nascent insurgency—in terms of actions, pronouncements, and so on? Leadership and Membership. Who are the leaders and principal...insurgency? The number of possible insurgent groups What are the indicators that signal the existence of multiple groups? Group leadership and membership

Local and electronic structure around manganese in Cd0.98Mn0.02Te0.97Se0.03 studied by XAFS

NASA Astrophysics Data System (ADS)

Radisavljević, I.; Novaković, N.; Romčević, N.; Ivanović, N.

2013-04-01

X-ray Absorption Fine Structure (XAFS) technique was employed to study local electronic and structural features of Mn ions incorporated in Cd0.98Mn0.02Te0.97Se0.03. XAFS measurements performed at Mn K edge revealed that manganese Mn(II) ions are well incorporated into the host CdTe lattice (cubic zinc-blende structure type) and their immediate surrounding is found to be composed exclusively of Te atoms. The observed preference of Mn ions distribution around Te opposes earlier observations on the similar systems, where preferential Mn-Se over Mn-Te paring was found.

Microstructure and magnetic behavior of Mn doped GeTe chalcogenide semiconductors based phase change materials

NASA Astrophysics Data System (ADS)

Adam, Adam Abdalla Elbashir; Cheng, Xiaomin; Abuelhassan, Hassan H.; Miao, Xiang Shui

2017-06-01

Phase-change materials (PCMs) are the most promising candidates to be used as an active media in the universal data storage and spintronic devices, due to their large differences in physical properties of the amorphous-crystalline phase transition behavior. In the present study, the microstructure, magnetic and electrical behaviors of Ge0.94Mn0.06Te thin film were investigated. The crystallographic structure of Ge0.94Mn0.06Te thin film was studied sing X-ray diffractometer (XRD) and High Resolution Transmission Electron Microscope (HR-TEM). The XRD pattern showed that the crystallization structure of the film was rhombohedral phase for GeTe with a preference (202) orientation. The HR-TEM image of the crystalline Ge0.94Mn0.06Te thin film demonstrated that, there were two large crystallites and small amorphous areas. The magnetization as a function of the magnetic field analyses of both amorphous and crystalline states showed the ferromagnetic hysteretic behaviors. Then, the hole carriers concentration of the film was measured and it found to be greater than 1021 cm-3 at room temperature. Moreover, the anomalous of Hall Effect (AHE) was clearly observed for the measuring temperatures 5, 10 and 50 K. The results demonstrated that the magnitude of AHE decreased when the temperature was increasing.

Reconfigurable Antenna Aperture with Optically Controlled GeTe-Based RF Switches

DTIC Science & Technology

2015-03-31

duration (~100ns) but high amplitude raises the material’s temperature above the melting point . As a liquid, the atoms are randomly distributed...100ns, there is sufficient optical energy to heat and melt a 100nm thick GeTe PCM area of approximately 3µm 2 . Figure 3. Optimum PCM area...which tracks well with previously published thin film heater model [9]. Figure 4. Validation of Melt /Quench Thermal Model Optical Control: The

Mean dynamic topography over Peninsular Malaysian seas using multimission satellite altimetry

NASA Astrophysics Data System (ADS)

Abazu, Isaac Chidi; Din, Ami Hassan Md; Omar, Kamaludin Mohd

2017-04-01

The development of satellite altimeters (SALTs) has brought huge benefits, among which is the ability to more adequately sense ocean-surface topography. The radar altimeter database system was used to capture and process ENVISAT, CRYOSAT-2, SARAL, JASON-1, and JASON-2 SALT data of 5 years between 2011 and 2015. The time series of monthly multimission SALT data showed an estimated sea level trend of 1.0, 2.4, 2.4, 3.6, and 12.0 mm/year at Gelang, Port Kelang, Kukup, Cendering, and Keling. The correlation analysis for the selected tide gauge stations produced satisfying results of R-squared with 0.86, 0.89, 0.91, and 0.97 for Cendering, Sedili, Gelang, and Geting, respectively. The ITG-Grace2010s geoid model was used to compute the mean dynamic topography (MDT) and plot to a grid of 0.25 deg for the Malacca Strait and South China Sea of Peninsular Malaysia, with Keling, Port Kelang, Geting, Sedili, and Johor Bahru tide gauge stations having values determined by interpolation to be 1.14, 1.19, 1.26, 1.88, and 2.91 m, respectively. MDT is computed from the SALT with respect to Port Kelang, the north-south sea slope ranges between -0.64 and 0.29 m/50 km and -0.01 and 0.52 m/50 km along the east and west coasts of Peninsular Malaysia, respectively.

Understanding the fast phase-change mechanism of tetrahedrally bonded Cu2GeTe3 : Comprehensive analyses of electronic structure and transport phenomena

NASA Astrophysics Data System (ADS)

Kobayashi, Keisuke; Skelton, Jonathan M.; Saito, Yuta; Shindo, Satoshi; Kobata, Masaaki; Fons, Paul; Kolobov, Alexander V.; Elliott, Stephen; Ando, Daisuke; Sutou, Yuji

2018-05-01

Cu2GeTe3 (CGT) phase-change material, a promising candidate for advanced fast nonvolatile random-access-memory devices, has a chalcopyritelike structure with s p3 bonding in the crystalline phase; thus, the phase-change (PC) mechanism is considered to be essentially different from that of the standard PC materials (e.g., Ge-Sb-Te) with threefold to sixfold p -like bonding. In order to reveal the PC mechanism of CGT, the electronic structure change due to PC has been investigated by laboratory hard x-ray photoelectron spectroscopy and combined first-principles density-functional theory molecular-dynamics simulations. The valence-band spectra, in both crystalline and amorphous phases, are well simulated by the calculations. An inherent tendency of Te 5 s lone-pair formation and an enhanced participation of Cu 3 d orbitals in the bonding are found to play dominant roles in the PC mechanism. The electrical conductivity of as-deposited films and its change during the PC process is investigated in connection with valence-band spectral changes near the Fermi level. The results are successfully analyzed, based on a model proposed by Davis and Mott for chalcogenide amorphous semiconductors. The results suggest that robustness of the defect-band states against thermal stress is a key to the practical application of this material for memory devices.

Material Engineering for Phase Change Memory

NASA Astrophysics Data System (ADS)

Cabrera, David M.

As semiconductor devices continue to scale downward, and portable consumer electronics become more prevalent there is a need to develop memory technology that will scale with devices and use less energy, while maintaining performance. One of the leading prototypical memories that is being investigated is phase change memory. Phase change memory (PCM) is a non-volatile memory composed of 1 transistor and 1 resistor. The resistive structure includes a memory material alloy which can change between amorphous and crystalline states repeatedly using current/voltage pulses of different lengths and magnitudes. The most widely studied PCM materials are chalcogenides - Germanium-Antimony-Tellerium (GST) with Ge2Sb2Te3 and Germanium-Tellerium (GeTe) being some of the most popular stochiometries. As these cells are scaled downward, the current/voltage needed to switch these materials becomes comparable to the voltage needed to sense the cell's state. The International Roadmap for Semiconductors aims to raise the threshold field of these devices from 66.6 V/mum to be at least 375 V/mum for the year 2024. These cells are also prone to resistance drift between states, leading to bit corruption and memory loss. Phase change material properties are known to influence PCM device performance such as crystallization temperature having an effect on data retention and litetime, while resistivity values in the amorphous and crystalline phases have an effect on the current/voltage needed to write/erase the cell. Addition of dopants is also known to modify the phase change material parameters. The materials G2S2T5, GeTe, with dopants - nitrogen, silicon, titanium, and aluminum oxide and undoped Gallium-Antimonide (GaSb) are studied for these desired characteristics. Thin films of these compositions are deposited via physical vapor deposition at IBM Watson Research Center. Crystallization temperatures are investigated using time resolved x-ray diffraction at Brookhaven National Laboratory. Subsequently, these are incorporated into PCM cells with structure designed as shown in Fig.1. A photolithographic lift-off process is developed to realize these devices. Electrical parameters such as the voltage needed to switch the device between memory states, the difference in resistance between these memory states, and the amount of time to switch are studied using HP4145 equipped with a pulsed generator. The results show that incorporating aluminum oxide dopant into G2S2T 5 raises its threshold field from 60 V/mum to 96 V/mum, while for GeTe, nitrogen doping raises its threshold field from 143 V/mum to 248 V/mum. It is found that GaSb at comparable volume devices has a threshold field of 130 V/mum. It was also observed that nitrogen and silicon doping made G 2S2T5 more resistant to drift, raising time to drift from 2 to 16.6 minutes while titanium and aluminum oxide doping made GeTe drift time rise from 3 to 20 minutes. It was also found that shrinking the cell area in GaSb from 1 mum2 to 0.5 mum2 lengthened drift time from 45s to over 24 hours. The PCM process developed in this study is extended to GeTe/Sb2 Te3 multilayers called the superlattice (SL) structure that opens opportunities for future work. Recent studies have shown that the superlattice structure exhibits low switching energies, therefore has potential for low power operation.

All-optically tunable EIT-like dielectric metasurfaces hybridized with thin phase change material layers

NASA Astrophysics Data System (ADS)

Petronijevic, Emilija; Sibilia, Concita

2017-05-01

Electromagnetically induced transparency (EIT), a pump-induced narrow transparency window within the absorption region of a probe, had offered new perspectives in slow-light control in atomic physics. For applications in nanophotonics, the implementation on chip-scaled devices has later been obtained by mimicking this effect by metallic metamaterials. High losses in visible and near infrared range of metal-based metamaterialls have recently opened a new field of all-dielectric metamaterials; a proper configuration of high refractive index dielectric nanoresonators can mimick this effect without losses to get high Q, slow-light response. The next step would be the ability to tune their optical response, and in this work we investigate thin layers of phase change materials (PCM) for all-optical control of EIT-like all-dielectric metamaterials. PCM can be nonvolatively and reversibly switched between two stable phases that differ in optical properties by applying a visible laser pulse. The device is based on Si nanoresonators covered by a thin layer of PCM GeTe; optical and transient thermal simulations have been done to find and optimize the fabrication parameters and switching parameters such as the intensity and duration of the pulse. We have found that the EIT-like response can be switched on and off by applying the 532nm laser pulse to change the phase of the upper GeTe layer. We strongly believe that such approach could open new perspectives in all-optically controlled slow-light metamaterials.

Lipophilicity of potent porphyrin-based antioxidants. Comparison of ortho and meta isomers of Mn(III) N-alkylpyridylporphyrins

PubMed Central

Kos, Ivan; Rebouças, Júlio S.; DeFreitas-Silva, Gilson; Salvemini, Daniela; Vujaskovic, Zeljko; Dewhirst, Mark W.; Spasojevic, Ivan; Batinic-Haberle, Ines

2009-01-01

Mn(III) N-alkylpyridylporphyrins are among the most potent known SOD mimics and catalytic peroxynitrite scavengers, and modulators of redox-based cellular transcriptional activity. In addition to their intrinsic antioxidant capacity, bioavailability plays major role in their in vivo efficacy. While of identical antioxidant capacity, lipophilic MnTnHex-2-PyP is up to 120-fold more efficient in reducing oxidative stress injuries than hydrophilic MnTE-2-PyP. Due to limitations of analytical nature, porphyrin lipophilicity has been often estimated by thin-layer chromatographic Rf parameter, instead of the standard n-octanol/water partition coefficient, POW. Herein we used a new methodological approach to finally describe the MnP lipophilicity, by the conventional log POW means, for a series of biologically active ortho and meta isomers of Mn(III) N-alkylpyridylporphyrins. Three new porphyrins (MnTnBu-3-PyP, MnTnHex-3-PyP and MnTnHep-2-PyP) were synthesized to strengthen the conclusions. The log POW was linearly related to Rf and to the number of carbons in the alkyl chain (nC) for both isomer series; the meta isomers being 10-fold more lipophilic than the analogous ortho porphyrins. Increasing the length of the alkyl chain for 1 carbon atom increases the log POW value ~ 1 log unit with both isomers. Dramatic ~4 and ~5 orders of magnitude increase in lipophilicity of ortho isomers by extending pyridyl alkyl chains from 2 (MnTE-2-PyP, log POW = −6.25) to 6 (MnTnHex-2-PyP, log POW = −2.29) and 8 carbon atoms (MnTnOct-2-PyP, log POW = −0.77) parallels the increased efficacy in several oxidative-stress injury models, particularly those of the central nervous system where transport across the blood-brain barrier is critical. Although meta isomers are only slightly less potent SOD mimics and antioxidants than their ortho analogues, their higher lipophilicity and smaller bulkiness may lead to a higher cellular uptake and overall similar effectiveness in vivo. PMID:19361553

Pressure-Induced Phase Transitions in GeTe-Rich Ge-Sb-Te Alloys across the Rhombohedral-to-Cubic Transitions.

PubMed

Krbal, Milos; Bartak, Jaroslav; Kolar, Jakub; Prytuliak, Anastasiia; Kolobov, Alexander V; Fons, Paul; Bezacier, Lucile; Hanfland, Michael; Tominaga, Junji

2017-07-17

We demonstrate that pressure-induced amorphization in Ge-Sb-Te alloys across the ferroelectric-paraelectric transition can be represented as a mixture of coherently distorted rhombohedral Ge 8 Sb 2 Te 11 and randomly distorted cubic Ge 4 Sb 2 Te 7 and high-temperature Ge 8 Sb 2 Te 11 phases. While coherent distortion in Ge 8 Sb 2 Te 11 does not prevent the crystalline state from collapsing into its amorphous counterpart in a similar manner to pure GeTe, the pressure-amorphized Ge 8 Sb 2 Te 11 phase begins to revert to the crystalline cubic phase at ∼9 GPa in contrast to Ge 4 Sb 2 Te 7 , which remains amorphous under ambient conditions when gradually decompressed from 40 GPa. Moreover, experimentally, it was observed that pressure-induced amorphization in Ge 8 Sb 2 Te 11 is a temperature-dependent process. Ge 8 Sb 2 Te 11 transforms into the amorphous phase at ∼27.5 and 25.2 GPa at room temperature and 408 K, respectively, and completely amorphizes at 32 GPa at 408 K, while some crystalline texture could be seen until 38 GPa (the last measurement point) at room temperature. To understand the origins of the temperature dependence of the pressure-induced amorphization process, density functional theory calculations were performed for compositions along the (GeTe) x - (Sb 2 Te 3 ) 1-x tie line under large hydrostatic pressures. The calculated results agreed well with the experimental data.

Impact of Stoichiometry on the Structure of van der Waals Layered GeTe/Sb2 Te3 Superlattices Used in Interfacial Phase-Change Memory (iPCM) Devices.

PubMed

Kowalczyk, Philippe; Hippert, Françoise; Bernier, Nicolas; Mocuta, Cristian; Sabbione, Chiara; Batista-Pessoa, Walter; Noé, Pierre

2018-06-01

Van der Waals layered GeTe/Sb 2 Te 3 superlattices (SLs) have demonstrated outstanding performances for use in resistive memories in so-called interfacial phase-change memory (iPCM) devices. GeTe/Sb 2 Te 3 SLs are made by periodically stacking ultrathin GeTe and Sb 2 Te 3 crystalline layers. The mechanism of the resistance change in iPCM devices is still highly debated. Recent experimental studies on SLs grown by molecular beam epitaxy or pulsed laser deposition indicate that the local structure does not correspond to any of the previously proposed structural models. Here, a new insight is given into the complex structure of prototypical GeTe/Sb 2 Te 3 SLs deposited by magnetron sputtering, which is the used industrial technique for SL growth in iPCM devices. X-ray diffraction analysis shows that the structural quality of the SL depends critically on its stoichiometry. Moreover, high-angle annular dark-field-scanning transmission electron microscopy analysis of the local atomic order in a perfectly stoichiometric SL reveals the absence of GeTe layers, and that Ge atoms intermix with Sb atoms in, for instance, Ge 2 Sb 2 Te 5 blocks. This result shows that an alternative structural model is required to explain the origin of the electrical contrast and the nature of the resistive switching mechanism observed in iPCM devices. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Microgravity

NASA Image and Video Library

2004-04-15

Comparison of Germanium Telluride (GeTe) Crystals grown on Earth (left) and in space (right) during the Skylab SL-3 mission. These crystals were grown using a vapor transport crystal growth method in the Multipurpose Electric Furnace System (MEFS). Crystals grown on earth are needles and platelettes with distorted surfaces and hollow growth habits. The length of the ground-based needle is approximately 2 mm and the average lenth of the platelets is 1 mm. The dull appearance of the Skylab crystals resulted from condensation of the transport agent during the long cooling period dictated by the Skylab furnace. In a dedicated process, this would be prevented by removing the ampoule from the furnace and quenching the vapor source.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barrett, Brian; Brightwell, Ronald B.; Grant, Ryan

This report presents a specification for the Portals 4 networ k programming interface. Portals 4 is intended to allow scalable, high-performance network communication betwee n nodes of a parallel computing system. Portals 4 is well suited to massively parallel processing and embedded syste ms. Portals 4 represents an adaption of the data movement layer developed for massively parallel processing platfor ms, such as the 4500-node Intel TeraFLOPS machine. Sandia's Cplant cluster project motivated the development of Version 3.0, which was later extended to Version 3.3 as part of the Cray Red Storm machine and XT line. Version 4 is tarmore » geted to the next generation of machines employing advanced network interface architectures that support enh anced offload capabilities.« less

Aging mechanisms in amorphous phase-change materials.

PubMed

Raty, Jean Yves; Zhang, Wei; Luckas, Jennifer; Chen, Chao; Mazzarello, Riccardo; Bichara, Christophe; Wuttig, Matthias

2015-06-24

Aging is a ubiquitous phenomenon in glasses. In the case of phase-change materials, it leads to a drift in the electrical resistance, which hinders the development of ultrahigh density storage devices. Here we elucidate the aging process in amorphous GeTe, a prototypical phase-change material, by advanced numerical simulations, photothermal deflection spectroscopy and impedance spectroscopy experiments. We show that aging is accompanied by a progressive change of the local chemical order towards the crystalline one. Yet, the glass evolves towards a covalent amorphous network with increasing Peierls distortion, whose structural and electronic properties drift away from those of the resonantly bonded crystal. This behaviour sets phase-change materials apart from conventional glass-forming systems, which display the same local structure and bonding in both phases.

Electron momentum density and band structure calculations of α- and β-GeTe

NASA Astrophysics Data System (ADS)

Vadkhiya, Laxman; Arora, Gunjan; Rathor, Ashish; Ahuja, B. L.

2011-12-01

We have measured isotropic experimental Compton profile of α-GeTe by employing high energy (662 keV) γ-radiation from a 137Cs isotope. To compare our experiment, we have also computed energy bands, density of states, electron momentum densities and Compton profiles of α- and β-phases of GeTe using the linear combination of atomic orbitals method. The electron momentum density is found to play a major role in understanding the topology of bands in the vicinity of the Fermi level. It is seen that the density functional theory (DFT) with generalised gradient approximation is relatively in better agreement with the experiment than the local density approximation and hybrid Hartree-Fock/DFT.

Analysis of Radial Segregation in Directionally Solidified Hg(0.89)Mn(0.11)Te

NASA Technical Reports Server (NTRS)

Price, M. W.; Scripa, R. N.; Szofran, F. R.; Motakef, S.; Hanson, B.

2003-01-01

Bridgman growth experiments were performed on Hg(0.89)Mn(0.11)Te (MMT) to determine the extent of radial Manganese segregation during directional solidification. MMT crystals were directionally solidified at rates of 0.09 and 0.18 p d s and in axial thermal gradients of 83 and 68"C/cm. Wavelength Dispersive Spectroscopy (WDS) and Fourier Transform Infra-Red (FTIR) analytical techniques were used to determine the radial homogeneity in all boules and the deflection of the solid-liquid interface (SLI) in two boules that were rapidly quenched after 5 to 6 cm of directional solidification. For all growth runs, the measured radial coinpositional variations were on the order of 0.01 molar percent MnTe in the steady state region of growth. Comparison of the measured radial compositional results of the crystals to predicted values in the diffusion-limited regime indicate a strong influence of convection near the solid-liquid interface. This conclusion is supported by the weak influence of the translation rates and axial thermal gradients utilized in this study upon radial compositional homogeneity.

Impact of vacancy ordering on thermal transport in crystalline phase-change materials.

PubMed

Siegert, K S; Lange, F R L; Sittner, E R; Volker, H; Schlockermann, C; Siegrist, T; Wuttig, M

2015-01-01

Controlling thermal transport in solids is of paramount importance for many applications. Often thermal management is crucial for a device's performance, as it affects both reliability and power consumption. A number of intricate concepts have been developed to address this challenge, such as diamond-like coatings to enhance the thermal conductivity or low symmetry complex super-structures to reduce it. Here, a different approach is pursued, where we explore the potential of solids with a high yet controllable degree of disorder. Recently, it has been demonstrated that an unconventionally high degree of structural disorder characterizes a number of crystalline phase-change materials (PCMs). This disorder strongly impacts electronic transport and even leads to disorder induced localization (Anderson localization). This raises the question how thermal transport is affected by such conditions. Here thermal transport in highly disordered crystalline Ge-Sb-Te (GST) based PCMs is investigated. Glass-like thermal properties are observed for several crystalline PCMs, which are attributed to strong scattering by disordered point defects. A systematic study of different compounds along the pseudo-binary line between GeTe and Sb2Te3 reveals that disordered vacancies act as point defects responsible for pronounced phonon scattering. Annealing causes a gradual ordering of the vacancies and leads to a more 'crystal-like' thermal conductivity. While both vibrational and electronic degrees of freedom are affected by disorder, the consequences differ for different stoichiometries. This opens up a pathway to tune electrical and thermal transport by controlling the degree of disorder. Materials with tailored transport properties may not only help to improve power efficiency and scaling in upcoming phase-change memories but are also of fundamental interest in the field of thermoelectric materials.

Impact of vacancy ordering on thermal transport in crystalline phase-change materials

NASA Astrophysics Data System (ADS)

Siegert, K. S.; Lange, F. R. L.; Sittner, E. R.; Volker, H.; Schlockermann, C.; Siegrist, T.; Wuttig, M.

2015-01-01

Controlling thermal transport in solids is of paramount importance for many applications. Often thermal management is crucial for a device's performance, as it affects both reliability and power consumption. A number of intricate concepts have been developed to address this challenge, such as diamond-like coatings to enhance the thermal conductivity or low symmetry complex super-structures to reduce it. Here, a different approach is pursued, where we explore the potential of solids with a high yet controllable degree of disorder. Recently, it has been demonstrated that an unconventionally high degree of structural disorder characterizes a number of crystalline phase-change materials (PCMs). This disorder strongly impacts electronic transport and even leads to disorder induced localization (Anderson localization). This raises the question how thermal transport is affected by such conditions. Here thermal transport in highly disordered crystalline Ge-Sb-Te (GST) based PCMs is investigated. Glass-like thermal properties are observed for several crystalline PCMs, which are attributed to strong scattering by disordered point defects. A systematic study of different compounds along the pseudo-binary line between GeTe and Sb2Te3 reveals that disordered vacancies act as point defects responsible for pronounced phonon scattering. Annealing causes a gradual ordering of the vacancies and leads to a more ‘crystal-like’ thermal conductivity. While both vibrational and electronic degrees of freedom are affected by disorder, the consequences differ for different stoichiometries. This opens up a pathway to tune electrical and thermal transport by controlling the degree of disorder. Materials with tailored transport properties may not only help to improve power efficiency and scaling in upcoming phase-change memories but are also of fundamental interest in the field of thermoelectric materials.

Real-life efficacy and safety of omalizumab in Portuguese patients with persistent uncontrolled asthma.

PubMed

Pereira Barbosa, M; Bugalho de Almeida, A; Pereira, C; Chen, C-W; Georgiou, P; Peachey, G

2015-01-01

The real life effectiveness, safety and the use of omalizumab for Portuguese patients with uncontrolled persistent allergic asthma are not sufficiently well known. The objective of this report was to make an evaluation, in a post-marketing, non-interventional, observational registry, of the Portuguese population included in the eXpeRience study. The methods used in this report are the same as the global eXpeRience ones, applied to a Portuguese sub-population. Patients with uncontrolled allergic asthma who had started omalizumab within the previous 15 weeks were enrolled and received omalizumab add-on therapy for 24 months. The physicians' global evaluation of treatment effectiveness (GETE), asthma symptoms and control (ACT score), quality of life (mini-AQLQ score), exacerbations, and serious adverse events (SAE) were reported. Of the 943 patients recruited in the eXpeRience registry, 62 patients were from Portugal. 62.1% of them were observed to be responders with good/excellent GETE assessment at Week 16. Clinically meaningful improvements in asthma control (ACT score) and quality of life (mini-AQLQ score) were observed with omalizumab therapy at Months 12 (mean change: +7.7 [n=35]; +2.1 [n=20], respectively) and 24 (mean change: +7.0 [n=26]; +2.7 [n=13], respectively). Asthma symptoms and rescue medication usage were reduced to ≤1 day/week at Month 24 from a baseline of ≥3.5 days/week. The proportion of patients with no clinically significant exacerbations increased from 6.5% during pre-treatment (n=62) to 50% at Month 12 (n=54) and 60% at Month 24 (n=45). The findings from the Portugal subpopulation of eXpeRience registry confirm that omalizumab add-on therapy is efficacious and well tolerated in the management of uncontrolled persistent allergic asthma. Another pertinent issue is the fact that the Portuguese subpopulation response is similar to the international population average of the study. Copyright © 2014 Sociedade Portuguesa de Pneumologia. Published by Elsevier España, S.L.U. All rights reserved.

Tempol, an intracellular antioxidant, inhibits tissue factor expression, attenuates dendritic cell function, and is partially protective in a murine model of cerebral malaria.

PubMed

Francischetti, Ivo M B; Gordon, Emile; Bizzarro, Bruna; Gera, Nidhi; Andrade, Bruno B; Oliveira, Fabiano; Ma, Dongying; Assumpção, Teresa C F; Ribeiro, José M C; Pena, Mirna; Qi, Chen-Feng; Diouf, Ababacar; Moretz, Samuel E; Long, Carole A; Ackerman, Hans C; Pierce, Susan K; Sá-Nunes, Anderson; Waisberg, Michael

2014-01-01

The role of intracellular radical oxygen species (ROS) in pathogenesis of cerebral malaria (CM) remains incompletely understood. We undertook testing Tempol--a superoxide dismutase (SOD) mimetic and pleiotropic intracellular antioxidant--in cells relevant to malaria pathogenesis in the context of coagulation and inflammation. Tempol was also tested in a murine model of CM induced by Plasmodium berghei Anka infection. Tempol was found to prevent transcription and functional expression of procoagulant tissue factor in endothelial cells (ECs) stimulated by lipopolysaccharide (LPS). This effect was accompanied by inhibition of IL-6, IL-8, and monocyte chemoattractant protein (MCP-1) production. Tempol also attenuated platelet aggregation and human promyelocytic leukemia HL60 cells oxidative burst. In dendritic cells, Tempol inhibited LPS-induced production of TNF-α, IL-6, and IL-12p70, downregulated expression of co-stimulatory molecules, and prevented antigen-dependent lymphocyte proliferation. Notably, Tempol (20 mg/kg) partially increased the survival of mice with CM. Mechanistically, treated mice had lowered plasma levels of MCP-1, suggesting that Tempol downmodulates EC function and vascular inflammation. Tempol also diminished blood brain barrier permeability associated with CM when started at day 4 post infection but not at day 1, suggesting that ROS production is tightly regulated. Other antioxidants-such as α-phenyl N-tertiary-butyl nitrone (PBN; a spin trap), MnTe-2-PyP and MnTBAP (Mn-phorphyrin), Mitoquinone (MitoQ) and Mitotempo (mitochondrial antioxidants), M30 (an iron chelator), and epigallocatechin gallate (EGCG; polyphenol from green tea) did not improve survival. By contrast, these compounds (except PBN) inhibited Plasmodium falciparum growth in culture with different IC50s. Knockout mice for SOD1 or phagocyte nicotinamide adenine dinucleotide phosphate (NADPH) oxidase (gp91(phox-/-)) or mice treated with inhibitors of SOD (diethyldithiocarbamate) or NADPH oxidase (diphenyleneiodonium) did not show protection or exacerbation for CM. Results with Tempol suggest that intracellular ROS contribute, in part, to CM pathogenesis. Therapeutic targeting of intracellular ROS in CM is discussed.

Vertical Bridgman growth and characterization of Cd 0.95-xMn xZn 0.05Te (x=0.20, 0.30) single-crystal ingots

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bolotnikov, A.; Kopach, V.; Kopach, O.

Solid-liquid phase transitions in Cd 0.95-xMn xZn 0.05Te alloys with x = 0.20 and 0.30 were investigated by differential thermal analysis (DTA). The heating/cooling rates were 5 and 10 K/min with a melt dwell time of 10, 30 and 60 minutes. Cd 0.95-xMn xZn 0.05Te (x=0.20, 0.30) single-crystal ingots were grown by the vertical Bridgman method guided using the DTA results. Te inclusions (1-20 microns), typical for CdTe and Cd(Zn)Te crystals, were observed in the ingots by infrared transmission microscopy. The measured X-ray diffraction patterns showed that all compositions are found to be in a single phase. Using current-voltage (I-V)more » measurements, the resistivity of the samples from each ingot was estimated to be about 10 5 Ohm·cm. The optical transmission analysis demonstrated that the band-gap width of the investigated ingots increased from 1.77 to 1.88 eV with the increase of the MnTe content from 20 to 30 mol. %.« less

Environmental Management Technology Leveraging Initiative. Topical report, October 1, 1995--September 30, 1996

DOE Office of Scientific and Technical Information (OSTI.GOV)

NONE

1996-12-31

The ``Environmental Management Technology Leveraging Initiative,`` a cooperative agreement between the Global Environment and Technology Foundation and the Department of Energy-Morgantown Energy Technology Center, has completed its second year. This program, referred to as the Global Environmental Technology Enterprise (GETE) is an experiment to bring together the public and private sectors to identify, formulate, promote and refine methods to develop more cost-effective clean-up treatments. Working closely with Department of Energy officials, National Laboratory representatives, business people, academia, community groups, and other stakeholders, this program attempts to commercialize innovative, DOE-developed technologies. The methodology to do so incorporates three elements: business assistance,more » information, and outreach. A key advance this year was the development of a commercialization guidance document which can be used to diagnose the commercialization level and needs for innovative technologies.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ailavajhala, Mahesh S.; Mitkova, Maria; Gonzalez-Velo, Yago

We explore the radiation induced effects in thin films from the Ge-Se to Ge-Te systems accompanied with silver radiation induced diffusion within these films, emphasizing two distinctive compositional representatives from both systems containing a high concentration of chalcogen or high concentration of Ge. The studies are conducted on blanket chalcogenide films or on device structures containing also a silver source. Data about the electrical conductivity as a function of the radiation dose were collected and discussed based on material characterization analysis. Raman Spectroscopy, X-ray Diffraction Spectroscopy, and Energy Dispersive X-ray Spectroscopy provided us with data about the structure, structural changesmore » occurring as a result of radiation, molecular formations after Ag diffusion into the chalcogenide films, Ag lateral diffusion as a function of radiation and the level of oxidation of the studied films. Analysis of the electrical testing suggests application possibilities of the studied devices for radiation sensing for various conditions.« less

Initial Atomic Motion Immediately Following Femtosecond-Laser Excitation in Phase-Change Materials.

PubMed

Matsubara, E; Okada, S; Ichitsubo, T; Kawaguchi, T; Hirata, A; Guan, P F; Tokuda, K; Tanimura, K; Matsunaga, T; Chen, M W; Yamada, N

2016-09-23

Despite the fact that phase-change materials are widely used for data storage, no consensus exists on the unique mechanism of their ultrafast phase change and its accompanied large and rapid optical change. By using the pump-probe observation method combining a femtosecond optical laser and an x-ray free-electron laser, we substantiate experimentally that, in both GeTe and Ge_{2}Sb_{2}Te_{5} crystals, rattling motion of mainly Ge atoms takes place with keeping the off-center position just after femtosecond-optical-laser irradiation, which eventually leads to a higher symmetry or disordered state. This very initial rattling motion in the undistorted lattice can be related to instantaneous optical change due to the loss of resonant bonding that characterizes GeTe-based phase change materials. Based on the amorphous structure derived by first-principles molecular dynamics simulation, we infer a plausible ultrafast amorphization mechanism via nonmelting.

Local structure of the SnTe topological crystalline insulator: Rhombohedral distortions emerging from the rocksalt phase

NASA Astrophysics Data System (ADS)

Mitrofanov, K. V.; Kolobov, A. V.; Fons, P.; Krbal, M.; Shintani, T.; Tominaga, J.; Uruga, T.

2014-10-01

AIVBVI crystals are believed to possess a rhombohedral (ferroelectric) structure at low temperature that changes to the rocksalt (paraelectric) structure above the Curie temperature. For GeTe it has been recently demonstrated that locally the structure retains the subsets of the shorter and longer bonds across the ferroelectric-to-paraelectric transition despite acquiring the cubic structure on average. Nothing is known about the existence of local distortions in SnTe, a prototypical topological crystalline insulator, where the crystal symmetry plays a crucial role. In this work we report the results of x-ray absorption measurements. We find that the structure is locally rhombohedrally distorted, and the distortions increase at T >100K, breaking the rocksalt average symmetry. Our density functional theory simulations performed at 0 K indicate that the role of spin-orbit coupling in the formation of the local structure of SnTe at low temperature is negligibly small. The small stochastic distortions do not affect the intrinsic band inversion of SnTe.

Online aptitude automatic surface quality inspection system for hot rolled strips steel

NASA Astrophysics Data System (ADS)

Lin, Jin; Xie, Zhi-jiang; Wang, Xue; Sun, Nan-Nan

2005-12-01

Defects on the surface of hot rolled steel strips are main factors to evaluate quality of steel strips, an improved image recognition algorithm are used to extract the feature of Defects on the surface of steel strips. Base on the Machine vision and Artificial Neural Networks, establish a defect recognition method to select defect on the surface of steel strips. Base on these research. A surface inspection system and advanced algorithms for image processing to hot rolled strips is developed. Preparing two different fashion to lighting, adopting line blast vidicon of CCD on the surface steel strips on-line. Opening up capacity-diagnose-system with level the surface of steel strips on line, toward the above and undersurface of steel strips with ferric oxide, injure, stamp etc of defects on the surface to analyze and estimate. Miscarriage of justice and alternate of justice rate not preponderate over 5%.Geting hold of applications on some big enterprises of steel at home. Experiment proved that this measure is feasible and effective.

Strain-engineered diffusive atomic switching in two-dimensional crystals

PubMed Central

Kalikka, Janne; Zhou, Xilin; Dilcher, Eric; Wall, Simon; Li, Ju; Simpson, Robert E.

2016-01-01

Strain engineering is an emerging route for tuning the bandgap, carrier mobility, chemical reactivity and diffusivity of materials. Here we show how strain can be used to control atomic diffusion in van der Waals heterostructures of two-dimensional (2D) crystals. We use strain to increase the diffusivity of Ge and Te atoms that are confined to 5 Å thick 2D planes within an Sb2Te3–GeTe van der Waals superlattice. The number of quintuple Sb2Te3 2D crystal layers dictates the strain in the GeTe layers and consequently its diffusive atomic disordering. By identifying four critical rules for the superlattice configuration we lay the foundation for a generalizable approach to the design of switchable van der Waals heterostructures. As Sb2Te3–GeTe is a topological insulator, we envision these rules enabling methods to control spin and topological properties of materials in reversible and energy efficient ways. PMID:27329563

Ultralow-power switching via defect engineering in germanium telluride phase-change memory devices.

PubMed

Nukala, Pavan; Lin, Chia-Chun; Composto, Russell; Agarwal, Ritesh

2016-01-25

Crystal-amorphous transformation achieved via the melt-quench pathway in phase-change memory involves fundamentally inefficient energy conversion events; and this translates to large switching current densities, responsible for chemical segregation and device degradation. Alternatively, introducing defects in the crystalline phase can engineer carrier localization effects enhancing carrier-lattice coupling; and this can efficiently extract work required to introduce bond distortions necessary for amorphization from input electrical energy. Here, by pre-inducing extended defects and thus carrier localization effects in crystalline GeTe via high-energy ion irradiation, we show tremendous improvement in amorphization current densities (0.13-0.6 MA cm(-2)) compared with the melt-quench strategy (∼50 MA cm(-2)). We show scaling behaviour and good reversibility on these devices, and explore several intermediate resistance states that are accessible during both amorphization and recrystallization pathways. Existence of multiple resistance states, along with ultralow-power switching and scaling capabilities, makes this approach promising in context of low-power memory and neuromorphic computation.

Ultralow-power switching via defect engineering in germanium telluride phase-change memory devices

PubMed Central

Nukala, Pavan; Lin, Chia-Chun; Composto, Russell; Agarwal, Ritesh

2016-01-01

Crystal–amorphous transformation achieved via the melt-quench pathway in phase-change memory involves fundamentally inefficient energy conversion events; and this translates to large switching current densities, responsible for chemical segregation and device degradation. Alternatively, introducing defects in the crystalline phase can engineer carrier localization effects enhancing carrier–lattice coupling; and this can efficiently extract work required to introduce bond distortions necessary for amorphization from input electrical energy. Here, by pre-inducing extended defects and thus carrier localization effects in crystalline GeTe via high-energy ion irradiation, we show tremendous improvement in amorphization current densities (0.13–0.6 MA cm−2) compared with the melt-quench strategy (∼50 MA cm−2). We show scaling behaviour and good reversibility on these devices, and explore several intermediate resistance states that are accessible during both amorphization and recrystallization pathways. Existence of multiple resistance states, along with ultralow-power switching and scaling capabilities, makes this approach promising in context of low-power memory and neuromorphic computation. PMID:26805748

Mitochondrial ROS cause motor deficits induced by synaptic inactivity: Implications for synapse pruning.

PubMed

Sidlauskaite, Eva; Gibson, Jack W; Megson, Ian L; Whitfield, Philip D; Tovmasyan, Artak; Batinic-Haberle, Ines; Murphy, Michael P; Moult, Peter R; Cobley, James N

2018-06-01

Developmental synapse pruning refines burgeoning connectomes. The basic mechanisms of mitochondrial reactive oxygen species (ROS) production suggest they select inactive synapses for pruning: whether they do so is unknown. To begin to unravel whether mitochondrial ROS regulate pruning, we made the local consequences of neuromuscular junction (NMJ) pruning detectable as motor deficits by using disparate exogenous and endogenous models to induce synaptic inactivity en masse in developing Xenopus laevis tadpoles. We resolved whether: (1) synaptic inactivity increases mitochondrial ROS; and (2) chemically heterogeneous antioxidants rescue synaptic inactivity induced motor deficits. Regardless of whether it was achieved with muscle (α-bungarotoxin), nerve (α-latrotoxin) targeted neurotoxins or an endogenous pruning cue (SPARC), synaptic inactivity increased mitochondrial ROS in vivo. The manganese porphyrins MnTE-2-PyP 5+ and/or MnTnBuOE-2-PyP 5+ blocked mitochondrial ROS to significantly reduce neurotoxin and endogenous pruning cue induced motor deficits. Selectively inducing mitochondrial ROS-using mitochondria-targeted Paraquat (MitoPQ)-recapitulated synaptic inactivity induced motor deficits; which were significantly reduced by blocking mitochondrial ROS with MnTnBuOE-2-PyP 5+ . We unveil mitochondrial ROS as synaptic activity sentinels that regulate the phenotypical consequences of forced synaptic inactivity at the NMJ. Our novel results are relevant to pruning because synaptic inactivity is one of its defining features. Copyright © 2018 The Authors. Published by Elsevier B.V. All rights reserved.

Enthalpy relaxation kinetics of Ge20Te(80-y)Sey far-infrared glasses in the glass transition range

NASA Astrophysics Data System (ADS)

Svoboda, Roman; Málek, Jiří

2016-06-01

Differential scanning calorimetry was used to study enthalpy relaxation kinetics of the Ge20Te(80-y)Sey infrared chalcogenide glasses for the compositional range y = 0-8. The relaxation behaviour was described in terms of the phenomenological Tool-Narayanaswamy-Moynihan (TNM) model. The direct curve-fitting procedure was used to determine the values of TNM parameters. Compositional evolution of the TNM parameters was interpreted with respect to the involved structural entities and their motions. Based on the joint Raman scattering study, the addition of Se leads to increased amount of edge-shared GeTe4-xSex tetrahedra. While the primary structural basis for the relaxation movements appears not to be affected by addition of Se (constant value of non-linearity), changes of the non-exponentiality parameter indicate increased structural variability occurring within the groups of directly interlinked tetrahedra, which were found to carry the main portion of relaxation movements. Increased activation energy was explained by the presence of significantly stronger Ge-Se bonds and increased amount of edge-shared tetrahedra.

Phase change cellular automata modeling of GeTe, GaSb and SnSe stacked chalcogenide films

NASA Astrophysics Data System (ADS)

Mihai, C.; Velea, A.

2018-06-01

Data storage needs are increasing at a rapid pace across all economic sectors, so the need for new memory technologies with adequate capabilities is also high. Phase change memories (PCMs) are a leading contender in the emerging race for non-volatile memories due to their fast operation speed, high scalability, good reliability and low power consumption. However, in order to meet the present and future storage demands, PCM technologies must further increase the storage density. Here, we employ a probabilistic cellular automata approach to explore the multi-step threshold switching from the reset (off) to the set (on) state in chalcogenide stacked structures. Simulations have shown that in order to obtain multi-step switching with high contrast among different resistance states, the stacked structure needs to contain materials with a large difference among their crystallization temperatures and careful tuning of strata thicknesses. The crystallization dynamics can be controlled through the external energy pulses applied to the system, in such a way that a balance between nucleation and growth in phase change behavior can be achieved, optimized for PCMs.

The crystallization behavior of amorphous Ge2Sb2Te5 films induced by a multi-pulsed nanosecond laser

NASA Astrophysics Data System (ADS)

Fan, T.; Liu, F. R.; Li, W. Q.; Guo, J. C.; Wang, Y. H.; Sun, N. X.; Liu, F.

2017-09-01

In this paper, accumulated crystallization of amorphous Ge2Sb2Te5 (a-GST) films induced by a multi-pulsed nanosecond (ns) excimer laser was investigated by x-ray diffraction (XRD), atomic force microscopy, field-emission scanning electron microscopy, x-ray photoelectron spectroscopy (XPS) and a spectrophotometer. XRD analyses revealed that detectable crystallization was firstly observed in the preferred orientation (200), followed by the orientations (220) and (111) after two pulses. Optical contrast, determined by crystallinity as well as surface roughness, was found to retain a linear relation within the first three pulses. A layered growth mechanism from the top surface to the interior of a-GST films was used to explain the crystallization behavior induced by the multi-pulse ns laser. XPS analyses for bond rearrangement and electronic structure further suggested that the crystallization process was performed by generating new bonds of Ge-Te and Sb-Te after laser irradiations. This paper presents the potential of multi-level devices and tunable thermal emitters based on controllable crystallization of phase-change materials.

Relation between bandgap and resistance drift in amorphous phase change materials

PubMed Central

Rütten, Martin; Kaes, Matthias; Albert, Andreas; Wuttig, Matthias; Salinga, Martin

2015-01-01

Memory based on phase change materials is currently the most promising candidate for bridging the gap in access time between memory and storage in traditional memory hierarchy. However, multilevel storage is still hindered by the so-called resistance drift commonly related to structural relaxation of the amorphous phase. Here, we present the temporal evolution of infrared spectra measured on amorphous thin films of the three phase change materials Ag4In3Sb67Te26, GeTe and the most popular Ge2Sb2Te5. A widening of the bandgap upon annealing accompanied by a decrease of the optical dielectric constant ε∞ is observed for all three materials. Quantitative comparison with experimental data for the apparent activation energy of conduction reveals that the temporal evolution of bandgap and activation energy can be decoupled. The case of Ag4In3Sb67Te26, where the increase of activation energy is significantly smaller than the bandgap widening, demonstrates the possibility to identify new phase change materials with reduced resistance drift. PMID:26621533

Sb2Te3 and Its Superlattices: Optimization by Statistical Design.

PubMed

Behera, Jitendra K; Zhou, Xilin; Ranjan, Alok; Simpson, Robert E

2018-05-02

The objective of this work is to demonstrate the usefulness of fractional factorial design for optimizing the crystal quality of chalcogenide van der Waals (vdW) crystals. We statistically analyze the growth parameters of highly c axis oriented Sb 2 Te 3 crystals and Sb 2 Te 3 -GeTe phase change vdW heterostructured superlattices. The statistical significance of the growth parameters of temperature, pressure, power, buffer materials, and buffer layer thickness was found by fractional factorial design and response surface analysis. Temperature, pressure, power, and their second-order interactions are the major factors that significantly influence the quality of the crystals. Additionally, using tungsten rather than molybdenum as a buffer layer significantly enhances the crystal quality. Fractional factorial design minimizes the number of experiments that are necessary to find the optimal growth conditions, resulting in an order of magnitude improvement in the crystal quality. We highlight that statistical design of experiment methods, which is more commonly used in product design, should be considered more broadly by those designing and optimizing materials.

Effect of gradual ordering of Ge/Sb atoms on chemical bonding: A proposed mechanism for the formation of crystalline Ge2Sb2Te5

NASA Astrophysics Data System (ADS)

Singh, Janpreet; Singh, Gurinder; Kaura, Aman; Tripathi, S. K.

2018-04-01

Using first principle calculations, we study the atomic arrangement and bonding mechanism in the crystalline phase of Ge2Sb2Te5 (GST). It is found that the stability of GST depends on the gradual ordering of Ge/Sb atoms. The configurations with different concentration of Ge/Sb in layers have been analyzed by the partial density of state, electron localization function and Bader charge distribution. The s and p-states of Ge atom alter with different stacking configurations but there is no change in Sb and Te atom states. Our findings show that the bonding between Ge-Te is not only responsible for the stability of GST alloy but can also predict which composition can show generic features of phase change material. As the number of Ge atoms near to vacancy layer decreases, Ge donates more charge. A growth model has been proposed for the formation of crystalline phase which justifies the structure models proposed in the literature.

Tuning magnetic properties in quasi-two-dimensional ferromagnetic Fe3-y Ge1-x As x Te2 (0  ⩽  x  ⩽  0.85)

NASA Astrophysics Data System (ADS)

Yuan, Duanduan; Jin, Shifeng; Liu, Ning; Shen, Shijie; Lin, Zhiping; Li, Kunkun; Chen, Xiaolong

2017-03-01

We report that Fe3GeTe2 can form a wide solid solution by substitution of As for Ge, providing an opportunity to tune the magnetic and electronic properties in this 2D material. The crystal structure, physical properties and electronic structure of iron-deficient solid solution Fe3-y Ge1-x As x Te2 (0  ⩽  x  ⩽  0.85) are studied. We found that the Curie temperature can substantially change from 177 K to 33 K and resistivity decreases by about 30% with the arsenic doping x from 0 to 0.85. First principles calculations demonstrate that the elongation of Fe(1)-Fe(1) dumb-bells along c axis is essentially responsible for decreasing the integrated spin density of states below Fermi level and weakening spin polarization, resulting in a decrease of Curie temperature. Our study reveals the magnetism manipulation can be realized via modification of bondlengths in 2D magnetic materials.

Relation between bandgap and resistance drift in amorphous phase change materials.

PubMed

Rütten, Martin; Kaes, Matthias; Albert, Andreas; Wuttig, Matthias; Salinga, Martin

2015-12-01

Memory based on phase change materials is currently the most promising candidate for bridging the gap in access time between memory and storage in traditional memory hierarchy. However, multilevel storage is still hindered by the so-called resistance drift commonly related to structural relaxation of the amorphous phase. Here, we present the temporal evolution of infrared spectra measured on amorphous thin films of the three phase change materials Ag4In3Sb67Te26, GeTe and the most popular Ge2Sb2Te5. A widening of the bandgap upon annealing accompanied by a decrease of the optical dielectric constant ε∞ is observed for all three materials. Quantitative comparison with experimental data for the apparent activation energy of conduction reveals that the temporal evolution of bandgap and activation energy can be decoupled. The case of Ag4In3Sb67Te26, where the increase of activation energy is significantly smaller than the bandgap widening, demonstrates the possibility to identify new phase change materials with reduced resistance drift.

Baseline serum CXCL10 and IL-12 levels may predict severe asthmatics' responsiveness to omalizumab.

PubMed

Suzukawa, Maho; Matsumoto, Hisako; Ohshima, Nobuharu; Tashimo, Hiroyuki; Asari, Isao; Tajiri, Tomoko; Niimi, Akio; Nagase, Hiroyuki; Matsui, Hirotoshi; Kobayashi, Nobuyuki; Shoji, Shunsuke; Ohta, Ken

2018-01-01

Omalizumab, a humanized anti-IgE monoclonal antibody, is the first molecularly targeted drug for severe asthmatics. However, responses to omalizumab vary widely among patients. This study aimed to assess the potential of baseline serum cytokine levels as predictors of responsiveness to omalizumab. Thirty-one patients with severe, persistent asthma were enrolled in this study and administered omalizumab for at least 1 year. Response to omalizumab was assessed based on the physician's global evaluation of treatment effectiveness (GETE) at 48 weeks of treatment. Blood samples were collected at baseline and 16 and 32 weeks after starting omalizumab and measured for 30 cytokines by Luminex 200 and ELISA. Exhaled nitric oxide (FeNO) levels, peripheral blood eosinophil counts, pre-bronchodilator pulmonary functions and Asthma Quality of Life Questionnaire scores were determined at baseline and 16, 32 and 48 weeks after starting omalizumab. The numbers of clinically significant asthma exacerbations in the previous year and during 48 weeks of treatment with omalizumab were assessed. GETE assessment showed 19 responders (61.3%) and 12 non-responders (38.7%). Responders showed significantly higher levels of CXCL10 and IL-12 at baseline compared to non-responders (CXCL10: responders, 1530.0 ± 315.2 pg/ml vs. non-responders, 1066.0 ± 396.8 pg/ml, P = 0.001; IL-12: responders, 60.2 ± 39.2 pg/ml vs. non-responders, 32.2 ± 26.3 pg/ml, P = 0.04). ROC curves to distinguish responders from non-responders using the baseline serum CXCL10 level showed a good AUC of 0.83. At 32 weeks of omalizumab therapy, serum CXCL10 tended to be increased (1350 ± 412.3 pg/ml at baseline vs. 1529 ± 637.6 pg/ml at 32 weeks, P = 0.16) and serum IL-12 tended to be decreased (49.4 ± 37.0 pg/ml at baseline vs. 43.9 ± 30.9 pg/ml at 32 weeks, P = 0.05). On the other hand, serum IL-5 and PDGF were significantly decreased (IL-5: 54.2 ± 13.8 pg/ml at baseline vs. 49.1 ± 12.5 pg/ml at 32 weeks, P = 0.008; PDGF: 4821 ± 2458 pg/ml at baseline vs. 4219 ± 1951 pg/ml at 32 weeks, P = 0.048). High baseline serum CXCL10 and IL-12 levels may be useful in predicting a good omalizumab response in severe asthmatics. Copyright © 2017 Elsevier Ltd. All rights reserved.

Are we there yet? Assessing achievement of vaccine-preventable disease goals in WHO's Western Pacific Region.

PubMed

Hennessey, Karen; Schluter, W William; Wang, Xiaojun; Boualam, Liliane; Jee, Youngmee; Mendoza-Aldana, Jorge; Roesel, Sigrun; Diorditsa, Sergey; Ehrenberg, John

2014-07-23

Accelerated disease control goals have long been appreciated for their role in galvanizing commitment and bringing a sense of urgency for disease prevention. WHO's Western Pacific Region has 14 on-going communicable disease reduction goals including 1 targeting eradication, 10 targeting elimination, and 3 control initiatives. These goals cover mother-to-child transmission of HIV, congenital syphilis, tuberculosis, leprosy, five parasitic diseases and four vaccine-preventable diseases (VPD). The initiatives have distinct objectives, approaches, and means in which to measure achievement of the goals. Given the long history and experience with VPD initiatives in the Western Pacific Region, this manuscript focuses on the Region's following initiatives: (1) smallpox eradication, (2) polio eradication, (3) measles elimination, (4) maternal and neonatal tetanus elimination (MNTE), and (5) hepatitis B control. There is good consistency across the Region's VPD initiatives yet a pattern of more robust and representative data requirements, stricter evaluation criteria, and more formal evaluation bodies are linked to the intensity of the goal - with eradication being the peak. On the other end of this spectrum, the Regional hepatitis B control initiative has established efficient and low-cost approaches for measuring impact and evaluating if the goals have been met. Even within the confines of VPD initiatives there are some deviations in use of terminology and comparisons across other disease control initiatives in the Region are provided. Copyright © 2014 World Health Organization. Published by Elsevier Ltd.. All rights reserved.

Differential Thermal Analysis of Hg(1-x)Mn(x)Te Alloys in the X=0 to 0.3 Range

NASA Technical Reports Server (NTRS)

Price, M. W.; Scripa, R. N.; Szofran, F. R.; Lehoczky, S. L.; Su, C-H

1998-01-01

Understanding the experimental conditions necessary for the development of radial and axial compositional homogeneity in directionally solidified Hg(0.89)Mn(0.11)Te(MMT) crystals has been difficult due to the lack of segregation coefficient data on the Hg(1-x)Mn(x)Te alloy system in the X = 0 to 0.3 composition range. Determining segregation coefficient data from the available Hg(1-x)Mn(x)Te alloy phase equilibria data is not practical due to discrepancies in the shape of the reported solidus and liquidus curves in the X = 0 to 0.3 range. To resolve these discrepancies and to obtain segregation coefficient data which can be used to understand homogeneity in directionally solidified MMT crystals, the solidus and liquidus temperatures of seven Hg(1-x)Mn(x)Te alloys in the X = 0 to 0.3 range were determined using differential thermal analysis (DTA). The Hg(1-x)Mn(x)Te phase diagram constructed for the X = 0 to 0.3 range of this alloy system from the DTA measurements clarifies the shape of the solidus and liquidus curves in this range. The segregation coefficient for the Hg(1-x)Mn(x)Te system was found to vary from 5 to 4.4 as the solidus composition increased from 0-30 atomic percent MnTe. This information will be useful in the analysis of axial and radial homogeneity of directionally solidified MMT crystals.

Flavonoid-induced glutathione depletion: Potential implications for cancer treatment☆

PubMed Central

Kachadourian, Remy; Day, Brian J.

2014-01-01

The ability of a number of flavonoids to induce glutathione (GSH) depletion was measured in lung (A549), myeloid (HL-60), and prostate (PC-3) human tumor cells. The hydroxychalcone (2′-HC) and the dihydroxychalcones (2′,2-, 2′,3-, 2′,4-, and 2′,5′-DHC) were the most effective in A549 and HL-60 cells, depleting more than 50% of intracellular GSH within 4 h of exposure at 25 µM. In contrast, the flavones chrysin and apigenin were the most effective in PC-3 cells, depleting 50–70% of intracellular GSH within 24 h of exposure at 25 µM. In general, these flavonoids were more effective than three classical substrates of multidrug resistance protein 1 (MK-571, indomethacin, and verapamil). Prototypic flavonoids (2′,5′-DHC and chrysin) were subsequently tested for their abilities to potentiate the toxicities of prooxidants (etoposide, rotenone, 2-methoxyestradiol, and curcumin). In A549 cells, 2′,5′-DHC potentiated the cytotoxicities of rotenone, 2-methoxyestradiol, and curcumin, but not etoposide. In HL-60 and PC-3 cells, chrysin potentiated the cytotoxicity of curcumin, cytotoxicity that was attenuated by the catalytic antioxidant manganese(III) meso-tetrakis(N-ethylpyridinium-2-yl)porphyrin (MnTE-2-PyP). Assessments of mitochondrial GSH levels mitochondrial membrane potential and cytochrome c release showed that the potentiation effects induced by 2′,5′-DHC and chrysin involve mitochondrial dysfunction. PMID:16781454

Multi-level storage and ultra-high speed of superlattice-like Ge50Te50/Ge8Sb92 thin film for phase-change memory application.

PubMed

Wu, Weihua; Chen, Shiyu; Zhai, Jiwei; Liu, Xinyi; Lai, Tianshu; Song, Sannian; Song, Zhitang

2017-10-06

Superlattice-like Ge 50 Te 50 /Ge 8 Sb 92 (SLL GT/GS) thin film was systematically investigated for multi-level storage and ultra-fast switching phase-change memory application. In situ resistance measurement indicates that SLL GT/GS thin film exhibits two distinct resistance steps with elevated temperature. The thermal stability of the amorphous state and intermediate state were evaluated with the Kissinger and Arrhenius plots. The phase-structure evolution revealed that the amorphous SLL GT/GS thin film crystallized into rhombohedral Sb phase first, then the rhombohedral GeTe phase. The microstructure, layered structure, and interface stability of SLL GT/GS thin film was confirmed by using transmission electron microscopy. The transition speed of crystallization and amorphization was measured by the picosecond laser pump-probe system. The volume variation during the crystallization was obtained from x-ray reflectivity. Phase-change memory (PCM) cells based on SLL GT/GS thin film were fabricated to verify the multi-level switching under an electrical pulse as short as 30 ns. These results illustrate that the SLL GT/GS thin film has great potentiality in high-density and high-speed PCM applications.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Levin, E. M.; Iowa State Univ., Ames, IA; Cui, J. -F.

125Te NMR spectra and spin-lattice relaxation times, T 1, have been measured for several GeTe-based materials with Te excess. In this paper, the spectra show inhomogeneous broadening by several thousand ppm and a systematic variation in T 1 relaxation time with resonance frequency. The quadratic dependence of the spin-lattice relaxation rate, 1/T 1, on the Knight shift in the Korringa relation is found to be valid over a wide range of Knight shifts. This result confirms that T 1 relaxation in GeTe-based materials is mostly dominated by hyperfine interaction between nuclei and free charge carriers. In GeTe with 2.5% excessmore » of Te, about 15% of the material exhibits a Knight shift of ≥4500 ppm and a T 1 of only 0.3 ms, indicating a high hole concentration that could correspond to close to 50% vacancies on the Ge sublattice in this component. Lastly, our findings provide a basis for determining the charge carrier concentration and its distribution in complex thermoelectric and phase-change tellurides, which should lead to a better understanding of electronic and thermal transport properties as well as chemical bonding in these materials.« less

Threshold-voltage modulated phase change heterojunction for application of high density memory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yan, Baihan; Tong, Hao, E-mail: tonghao@hust.edu.cn; Qian, Hang

2015-09-28

Phase change random access memory is one of the most important candidates for the next generation non-volatile memory technology. However, the ability to reduce its memory size is compromised by the fundamental limitations inherent in the CMOS technology. While 0T1R configuration without any additional access transistor shows great advantages in improving the storage density, the leakage current and small operation window limit its application in large-scale arrays. In this work, phase change heterojunction based on GeTe and n-Si is fabricated to address those problems. The relationship between threshold voltage and doping concentration is investigated, and energy band diagrams and X-raymore » photoelectron spectroscopy measurements are provided to explain the results. The threshold voltage is modulated to provide a large operational window based on this relationship. The switching performance of the heterojunction is also tested, showing a good reverse characteristic, which could effectively decrease the leakage current. Furthermore, a reliable read-write-erase function is achieved during the tests. Phase change heterojunction is proposed for high-density memory, showing some notable advantages, such as modulated threshold voltage, large operational window, and low leakage current.« less

Anomalous Hall effect in the van der Waals bonded ferromagnet Fe 3 − x GeTe 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Yu; Stavitski, Eli; Attenkofer, Klaus

2018-04-09

Here, we report the anomalous Hall effect (AHE) in single crystals of a quasi-two-dimensional Fe 3–xGeTe 2 (x ≈ 0.36) ferromagnet grown by the flux method which induces defects on the Fe site and bad metallic resistivity. Fe K-edge x-ray absorption spectroscopy was measured to provide information on the local atomic environment in such crystals. The dc and ac magnetic susceptibility measurements indicate a second-stage transition below 119 K in addition to the paramagnetic to ferromagnetic transition at 153 K. A linear scaling behavior between the modified anomalous Hall resistivity ρxy/μ0Heff and longitudinal resistivity ρ 2 xxM/μ 0H eff impliesmore » that the AHE in Fe 3–xGeTe 2 should be dominated by the intrinsic Karplus-Luttinger mechanism rather than the extrinsic skew-scattering and side-jump mechanisms. The observed deviation in the linear- M Hall conductivity σ A xy below 30 K is in line with its transport characteristic at low temperatures, implying the scattering of conduction electrons due to magnetic disorder and the evolution of the Fermi surface induced by a possible spin-reorientation transition.« less

Sub-millisecond 125Te NMR spin-lattice relaxation times and large Knight shifts in complex tellurides: Validation of a quadratic relation across the spectrum

DOE PAGES

Levin, E. M.; Iowa State Univ., Ames, IA; Cui, J. -F.; ...

2016-07-16

125Te NMR spectra and spin-lattice relaxation times, T 1, have been measured for several GeTe-based materials with Te excess. In this paper, the spectra show inhomogeneous broadening by several thousand ppm and a systematic variation in T 1 relaxation time with resonance frequency. The quadratic dependence of the spin-lattice relaxation rate, 1/T 1, on the Knight shift in the Korringa relation is found to be valid over a wide range of Knight shifts. This result confirms that T 1 relaxation in GeTe-based materials is mostly dominated by hyperfine interaction between nuclei and free charge carriers. In GeTe with 2.5% excessmore » of Te, about 15% of the material exhibits a Knight shift of ≥4500 ppm and a T 1 of only 0.3 ms, indicating a high hole concentration that could correspond to close to 50% vacancies on the Ge sublattice in this component. Lastly, our findings provide a basis for determining the charge carrier concentration and its distribution in complex thermoelectric and phase-change tellurides, which should lead to a better understanding of electronic and thermal transport properties as well as chemical bonding in these materials.« less

Life-history stages of natural bloom populations and the bloom dynamics of a tropical Asian ribotype of Alexandrium minutum.

PubMed

Lau, Winnie Lik Sing; Law, Ing Kuo; Liow, Guat Ru; Hii, Kieng Soon; Usup, Gires; Lim, Po Teen; Leaw, Chui Pin

2017-12-01

In 2015, a remarkably high density bloom of Alexandrium minutum occurred in Sungai Geting, a semi-enclosed lagoon situated in the northeast of Peninsular Malaysia, causing severe discoloration and contaminated the benthic clams (Polymesoda). Plankton and water samples were collected to investigate the mechanisms of bloom development of this toxic species. Analysis of bloom samples using flow cytometry indicated that the bloom was initiated by the process of active excystment, as planomycetes (>4C cells) were observed in the early stage of the bloom. Increase in planozygotes (2C cells) was evident during the middle stage of the bloom, coinciding with an abrupt decrease in salinity and increase of temperature. The bloom was sustained through the combination of binary division of vegetative cells, division of planozygotes, and cyst germination through continuous excystment. Nutrient depletion followed by precipitation subsequently caused the bloom to terminate. This study provides the first continuous record of in situ life-cycle stages of a natural bloom population of A. minutum through a complete bloom cycle. The event has provided a fundamental understanding of the pelagic life-cycle stages of this tropical dinoflagellate, and demonstrated a unique bloom development characteristic shared among toxic Alexandrium species in coastal embayments. Copyright © 2017 Elsevier B.V. All rights reserved.

Anomalous Hall effect in the van der Waals bonded ferromagnet Fe 3 - x GeTe 2

DOE PAGES

Liu, Yu; Stavitski, Eli; Attenkofer, Klaus; ...

2018-04-09

Here, we report the anomalous Hall effect (AHE) in single crystals of a quasi-two-dimensional Fe 3–xGeTe 2 (x ≈ 0.36) ferromagnet grown by the flux method which induces defects on the Fe site and bad metallic resistivity. Fe K-edge x-ray absorption spectroscopy was measured to provide information on the local atomic environment in such crystals. The dc and ac magnetic susceptibility measurements indicate a second-stage transition below 119 K in addition to the paramagnetic to ferromagnetic transition at 153 K. A linear scaling behavior between the modified anomalous Hall resistivity ρxy/μ0Heff and longitudinal resistivity ρ 2 xxM/μ 0H eff impliesmore » that the AHE in Fe 3–xGeTe 2 should be dominated by the intrinsic Karplus-Luttinger mechanism rather than the extrinsic skew-scattering and side-jump mechanisms. The observed deviation in the linear- M Hall conductivity σ A xy below 30 K is in line with its transport characteristic at low temperatures, implying the scattering of conduction electrons due to magnetic disorder and the evolution of the Fermi surface induced by a possible spin-reorientation transition.« less

Anomalous Hall effect in the van der Waals bonded ferromagnet Fe 3 - x GeTe 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Yu; Stavitski, Eli; Attenkofer, Klaus

Here, we report the anomalous Hall effect (AHE) in single crystals of a quasi-two-dimensional Fe 3–xGeTe 2 (x ≈ 0.36) ferromagnet grown by the flux method which induces defects on the Fe site and bad metallic resistivity. Fe K-edge x-ray absorption spectroscopy was measured to provide information on the local atomic environment in such crystals. The dc and ac magnetic susceptibility measurements indicate a second-stage transition below 119 K in addition to the paramagnetic to ferromagnetic transition at 153 K. A linear scaling behavior between the modified anomalous Hall resistivity ρxy/μ0Heff and longitudinal resistivity ρ 2 xxM/μ 0H eff impliesmore » that the AHE in Fe 3–xGeTe 2 should be dominated by the intrinsic Karplus-Luttinger mechanism rather than the extrinsic skew-scattering and side-jump mechanisms. The observed deviation in the linear- M Hall conductivity σ A xy below 30 K is in line with its transport characteristic at low temperatures, implying the scattering of conduction electrons due to magnetic disorder and the evolution of the Fermi surface induced by a possible spin-reorientation transition.« less

Strain engineering of van der Waals heterostructures.

PubMed

Vermeulen, Paul A; Mulder, Jefta; Momand, Jamo; Kooi, Bart J

2018-01-18

Modifying the strain state of solids allows control over a plethora of functional properties. The weak interlayer bonding in van der Waals (vdWaals) materials such as graphene, hBN, MoS 2 , and Bi 2 Te 3 might seem to exclude strain engineering, since strain would immediately relax at the vdWaals interfaces. Here we present direct observations of the contrary by showing growth of vdWaals heterostructures with persistent in-plane strains up to 5% and we show that strain relaxation follows a not yet reported process distinctly different from strain relaxation in three-dimensionally bonded (3D) materials. For this, 2D bonded Bi 2 Te 3 -Sb 2 Te 3 and 2D/3D bonded Bi 2 Te 3 -GeTe multilayered films are grown using Pulsed Laser Deposition (PLD) and their structure is monitored in situ using Reflective High Energy Electron Diffraction (RHEED) and post situ analysis is performed using Transmission Electron Microscopy (TEM). Strain relaxation is modeled and found to solely depend on the layer being grown and its initial strain. This insight demonstrates that strain engineering of 2D bonded heterostructures obeys different rules than hold for epitaxial 3D materials and opens the door to precise tuning of the strain state of the individual layers to optimize functional performance of vdWaals heterostructures.

Electro-optical 1 x 2, 1 x N and N x N fiber-optic and free-space switching over 1.55 to 3.0 μm using a Ge-Ge(2)Sb(2)Te(5)-Ge prism structure.

PubMed

Hendrickson, Joshua; Soref, Richard; Sweet, Julian; Majumdar, Arka

2015-01-12

New device designs are proposed and theoretical simulations are performed on electro-optical routing switches in which light beams enter and exit the device either from free space or from lensed fibers. The active medium is a ~100 nm layer of phase change material (Ge(2)Sb(2)Te(5) or GeTe) that is electrically "triggered" to change its phase, giving "self-holding" behavior in each of two phases. Electrical current is supplied to that film by a pair of transparent highly doped conducting Ge prisms on both sides of the layer. For S-polarized light incident at ~80° on the film, a three-layer Fabry-Perot analysis, including dielectric loss, predicts good 1 x 2 and 2 x 2 switch performance at infrared wavelengths of 1.55, 2.1 and 3.0 μm, although the performance at 1.55 μm is degraded by material loss and prism mismatch. Proposals for in-plane and volumetric 1 x 4 and 4 x 4 switches are also presented. An unpolarized 1 x 2 switch projects good performance at mid infrared.

Ginger extract protects rat's kidneys against oxidative damage after chronic ethanol administration.

PubMed

Shirpoor, Aireza; Rezaei, Farzaneh; Fard, Amin Abdollahzade; Afshari, Ali Taghizadeh; Gharalari, Farzaneh Hosseini; Rasmi, Yousef

2016-12-01

Chronic alcohol ingestion is associated with pronounced detrimental effects on the renal system. In the current study, the protective effect of ginger extract on ethanol-induced damage was evaluated through determining 8-OHdG, cystatin C, glomerular filtration rate, and pathological changes such as cell proliferation and fibrosis in rats' kidneys. Male wistar rats were randomly divided into three groups and were treated as follows: (1) control, (2) ethanol and (3) ginger extract treated ethanolic (GETE) groups. After a six weeks period of treatment, the results revealed proliferation of glomerular and tubular cells, fibrosis in glomerular and peritubular and a significant rise in the level of 8-OHdG, cystatin C, plasma urea and creatinine. Moreover, compared to the control group, the ethanol group showed a significant decrease in the urine creatinine and creatinine clearance. In addition, significant amelioration of changes in the structure of kidneys, along with restoration of the biochemical alterations were found in the ginger extract treated ethanolic group, compared to the ethanol group. These findings indicate that ethanol induces kidneys abnormality by oxidative DNA damage and oxidative stress, and that these effects can be alleviated using ginger as an antioxidant and anti-inflammatory agent. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

RISK CHARACTERIZATION OF MATERNAL AND NEONATAL TETANUS IN VIEW OF TETANUS VACCINATION CAMPAIGNS IN PAKISTAN.

PubMed

Khan, Ejaz A; Khan, Rownak; Iqbal, Muhammad Tariq; Hasan, Quamrul; Farrukh, Saadia; Rana, Muhammad Safdar; Khan, Wasiq Mehmood

2015-01-01

Pakistan is one of the remaining 24 countries which have not yet achieved Maternal and Neonatal Tetanus Elimination (MNTE), The country adopted high-risk approach for 56 out of 119 districts with country-wide Tetanus Toxoid (TT) provision in Routine Immunization (RI) during early 2000-2003. The TT's mass campaigns could only cover 13% of high risk districts for 2009- 2011, and mostly for the Punjab province. To achieve MNT elimination, the country needs risk mapping for cost-effective intervention. We used both the quantitative and qualitative methods to conduct risk characterization. All the three available data sets (Reported EPI coverage data, PDHS 2012-13, and PSLM 2010-11) were assessed. A mix of core and surrogate indicators-for risk categorization was used through ranking and scoring the aggregated data and considering the past tetanus campaigns' coverage. Tetanus Toxoid (TT2+)-coverage of pregnant women and delivery in health facility, both received more weightage in scoring. We based the higher and lower cuts off points for each indicator on data ranges. The districts with higher scores, i.e., 10.5 and above were ranked good followed by medium (5.5-10.4) and low performing (less than 5.5). Consultations with the national and provincial field officers were utilized to understand the local context. In Pakistan, there are 139 districts out of which, 60 are the high risk districts for tetanus. Highest percentage is for Baluchistan (83%) followed by Sindh (52%), and Khyber Pakhtunkhwa (40%). Most of the Punjab is at medium risk (55%), followed by KP (52%), and Sindh (39%). Pakistan is at medium to high risk of MNT with a great variation at the sub-national level. Campaigns aiming to these districts may bring the country closer to MNT elimination target.

The Transcriptional Regulator CpsY Is Important for Innate Immune Evasion in Streptococcus pyogenes

PubMed Central

Vega, Luis A.; Valdes, Kayla M.; Sundar, Ganesh S.; Belew, Ashton T.; Islam, Emrul; Berge, Jacob; Curry, Patrick; Chen, Steven

2016-01-01

ABSTRACT As an exclusively human pathogen, Streptococcus pyogenes (the group A streptococcus [GAS]) has specifically adapted to evade host innate immunity and survive in multiple tissue niches, including blood. GAS can overcome the metabolic constraints of the blood environment and expresses various immunomodulatory factors necessary for survival and immune cell resistance. Here we present our investigation of one such factor, the predicted LysR family transcriptional regulator CpsY. The encoding gene, cpsY, was initially identified as being required for GAS survival in a transposon-site hybridization (TraSH) screen in whole human blood. CpsY is homologous with transcriptional regulators of Streptococcus mutans (MetR), Streptococcus iniae (CpsY), and Streptococcus agalactiae (MtaR) that regulate methionine transport, amino acid metabolism, resistance to neutrophil-mediated killing, and survival in vivo. Our investigation indicated that CpsY is involved in GAS resistance to innate immune cells of its human host. However, GAS CpsY does not manifest the in vitro phenotypes of its homologs in other streptococcal species. GAS CpsY appears to regulate a small set of genes that is markedly different from the regulons of its homologs. The differential expression of these genes depends on the growth medium, and CpsY modestly influences their expression. The GAS CpsY regulon includes known virulence factors (mntE, speB, spd, nga [spn], prtS [SpyCEP], and sse) and cell surface-associated factors of GAS (emm1, mur1.2, sibA [cdhA], and M5005_Spy0500). Intriguingly, the loss of CpsY in GAS does not result in virulence defects in murine models of infection, suggesting that CpsY function in immune evasion is specific to the human host. PMID:27993974

Using Ge Secondary Phases to Enhance the Power Factor and Figure of Merit of Ge17Sb2Te20

NASA Astrophysics Data System (ADS)

Williams, Jared B.; Morelli, Donald T.

2017-05-01

Thermoelectric materials are the leading candidate today for applications in solid-state waste-heat recovery/cooling applications. Research and engineering has pushed the ZT, and overall conversion efficiency, of these materials to values which can be deemed practical for commercialization. However, many of the state-of-the-art thermoelectric materials of today utilize elements which are toxic, such as Ag, Pb, Tl, and Cd. Alloys of GeTe and Sb2Te3 were first explored for their applications in phase-change memory, because of their ability to rapidly alternate between crystalline and amorphous phases. Recently, these materials have been identified as materials with ZT ( S 2 T/ ρκ, where S is the Seebeck coefficient, ρ is the electrical resistivity, T is the operating temperature, and κ is the thermal conductivity) much greater than unity. In this work, the influence of elemental Ge as a secondary phase on transport in Ge17Sb2Te20 was explored. It was found that Ge introduces an additional scattering mechanism, which leads to increased electrical resistivity, Seebeck coefficient, and power factor values as high as 36 μW cm-1 K-2. The thermal conductivity was slightly reduced and the ZT was enhanced across the entire temperature range of measurement, with peak values greater than 2.

Research on Occupational Safety, Health Management and Risk Control Technology in Coal Mines.

PubMed

Zhou, Lu-Jie; Cao, Qing-Gui; Yu, Kai; Wang, Lin-Lin; Wang, Hai-Bin

2018-04-26

This paper studies the occupational safety and health management methods as well as risk control technology associated with the coal mining industry, including daily management of occupational safety and health, identification and assessment of risks, early warning and dynamic monitoring of risks, etc.; also, a B/S mode software (Geting Coal Mine, Jining, Shandong, China), i.e., Coal Mine Occupational Safety and Health Management and Risk Control System, is developed to attain the aforementioned objectives, namely promoting the coal mine occupational safety and health management based on early warning and dynamic monitoring of risks. Furthermore, the practical effectiveness and the associated pattern for applying this software package to coal mining is analyzed. The study indicates that the presently developed coal mine occupational safety and health management and risk control technology and the associated software can support the occupational safety and health management efforts in coal mines in a standardized and effective manner. It can also control the accident risks scientifically and effectively; its effective implementation can further improve the coal mine occupational safety and health management mechanism, and further enhance the risk management approaches. Besides, its implementation indicates that the occupational safety and health management and risk control technology has been established based on a benign cycle involving dynamic feedback and scientific development, which can provide a reliable assurance to the safe operation of coal mines.

Research on Occupational Safety, Health Management and Risk Control Technology in Coal Mines

PubMed Central

Zhou, Lu-jie; Cao, Qing-gui; Yu, Kai; Wang, Lin-lin; Wang, Hai-bin

2018-01-01

This paper studies the occupational safety and health management methods as well as risk control technology associated with the coal mining industry, including daily management of occupational safety and health, identification and assessment of risks, early warning and dynamic monitoring of risks, etc.; also, a B/S mode software (Geting Coal Mine, Jining, Shandong, China), i.e., Coal Mine Occupational Safety and Health Management and Risk Control System, is developed to attain the aforementioned objectives, namely promoting the coal mine occupational safety and health management based on early warning and dynamic monitoring of risks. Furthermore, the practical effectiveness and the associated pattern for applying this software package to coal mining is analyzed. The study indicates that the presently developed coal mine occupational safety and health management and risk control technology and the associated software can support the occupational safety and health management efforts in coal mines in a standardized and effective manner. It can also control the accident risks scientifically and effectively; its effective implementation can further improve the coal mine occupational safety and health management mechanism, and further enhance the risk management approaches. Besides, its implementation indicates that the occupational safety and health management and risk control technology has been established based on a benign cycle involving dynamic feedback and scientific development, which can provide a reliable assurance to the safe operation of coal mines. PMID:29701715

Microstructure and Thermo-Hydro-Mechanical effects as an explanation for rate dependency during seismic slip

NASA Astrophysics Data System (ADS)

Stefanou, I.; Rattez, H.; Sulem, J.

2017-12-01

Rapid shear tests of granulated fault gouges show pronounced rate-dependency. For this reason rate-dependent constitutive laws are frequently used for describing fault friction.Here we propose a micromechanical, physics-based continuum approach by considering the characteristic size of the microstructure and the thermal- and pore-pressure-diffusion mechanisms that take place in the fault gouge during rapid shearing. It is shown that even for rate-independent materials, the apparent, macroscopic behavior of the system is rate-dependent. This is due to the competition of the characteristic lengths and time scales introduced indirectly by the microstructure and the thermal and hydraulic diffusivities.Both weakening and shear band thickness are rate dependent, despite the fact that the constitutive description of the material was considered rate-independent. Moreover the size of the microstructure, which here is identified with the grain size of the fault gouge (D50), plays an important role in the slope of the softening branch of the shear stress-strain response curve and consequently in the transition from aseismic to seismic slip.References Dieterich, J. H. (1979). Modeling of rock friction: 1. Experimental results and constitutive equations. Journal of Geophysical Research, 84(B5), 2161. http://doi.org/10.1029/JB084iB05p02161 Scholz, C. H. (2002). The mechanics of earthquakes and faulting (Second). Cambridge. Sulem, J., & Stefanou, I. (2016). Thermal and chemical effects in shear and compaction bands. Geomechanics for Energy and the Environment, 6, 4-21. http://doi.org/10.1016/j.gete.2015.12.004

Critical behavior of the van der Waals bonded ferromagnet Fe 3 - x GeTe 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Yu; Ivanovski, V. N.; Petrovic, C.

The critical properties of the single-crystalline van der Waals bonded ferromagnet Fe 3-xGeTe 2 were investigated by bulk dc magnetization around the paramagnetic to ferromagnetic (FM) phase transition. The Fe 3-xGeTe 2 single crystals grown by self-flux method with Fe deficiency x ≈ 0.36 exhibit bulk FM ordering below T c = 152 K. The Mössbauer spectroscopy was used to provide information on defects and local atomic environment in such crystals. Critical exponents β = 0.372(4) with a critical temperature T c= 151.25(5) K and γ = 1.265(15) with T c = 151.17(12) K are obtained by the Kouvel-Fisher method,more » whereas δ = 4.50 ( 1 ) is obtained by a critical isotherm analysis at T c = 151 K. These critical exponents obey the Widom scaling relation δ = 1 + γ / β , indicating self-consistency of the obtained values. With these critical exponents the isotherm M(H) curves below and above the critical temperatures collapse into two independent universal branches, obeying the single scaling equation m = f±(h), where m and h are renormalized magnetization and field, respectively. The exponents determined in this study are close to those calculated from the results of the renormalization group approach for a heuristic model of three-dimensional Heisenberg (d = 3,n = 3) spins coupled with the attractive long-range interactions between spins that decay as J(r) ≈ r -(3+σ) with σ = 1.89.« less

Critical behavior of the van der Waals bonded ferromagnet Fe 3 - x GeTe 2

DOE PAGES

Liu, Yu; Ivanovski, V. N.; Petrovic, C.

2017-10-29

The critical properties of the single-crystalline van der Waals bonded ferromagnet Fe 3-xGeTe 2 were investigated by bulk dc magnetization around the paramagnetic to ferromagnetic (FM) phase transition. The Fe 3-xGeTe 2 single crystals grown by self-flux method with Fe deficiency x ≈ 0.36 exhibit bulk FM ordering below T c = 152 K. The Mössbauer spectroscopy was used to provide information on defects and local atomic environment in such crystals. Critical exponents β = 0.372(4) with a critical temperature T c= 151.25(5) K and γ = 1.265(15) with T c = 151.17(12) K are obtained by the Kouvel-Fisher method,more » whereas δ = 4.50 ( 1 ) is obtained by a critical isotherm analysis at T c = 151 K. These critical exponents obey the Widom scaling relation δ = 1 + γ / β , indicating self-consistency of the obtained values. With these critical exponents the isotherm M(H) curves below and above the critical temperatures collapse into two independent universal branches, obeying the single scaling equation m = f±(h), where m and h are renormalized magnetization and field, respectively. The exponents determined in this study are close to those calculated from the results of the renormalization group approach for a heuristic model of three-dimensional Heisenberg (d = 3,n = 3) spins coupled with the attractive long-range interactions between spins that decay as J(r) ≈ r -(3+σ) with σ = 1.89.« less

Ginger extract mitigates ethanol-induced changes of alpha and beta - myosin heavy chain isoforms gene expression and oxidative stress in the heart of male wistar rats.

PubMed

Shirpoor, Alireza; Zerehpoosh, Mitra; Ansari, Mohammad Hasan Khadem; Kheradmand, Fatemeh; Rasmi, Yousef

2017-09-01

The association between ethanol consumption and heart abnormalities, such as chamber dilation, myocyte damage, ventricular hypertrophy, and hypertension is well known. However, underlying molecular mediators involved in ethanol-induced heart abnormalities remain elusive. The aim of this study was to investigate the effect of chronic ethanol exposure on alpha and beta - myosin heavy chain (MHC) isoforms gene expression transition and oxidative stress in rats' heart. It was also planned to find out whether ginger extract mitigated the abnormalities induced by ethanol in rats' heart. Male wistar rats were divided into three groups of eight animals as follows: Control, ethanol, and ginger extract treated ethanolic (GETE) groups. After six weeks of treatment, the results revealed a significant increase in the β-MHC gene expression, 8- OHdG amount, and NADPH oxidase level. Furthermore, a significant decrease in the ratio of α-MHC/β-MHC gene expression to the amount of paraoxonase enzyme in the ethanol group compared to the control group was found. The consumption of Ginger extract along with ethanol ameliorated the changes in MHC isoforms gene expression and reduced the elevated amount of 8-OHdG and NADPH oxidase. Moreover, compared to the consumption of ethanol alone, it increased the paraoxonase level significantly. These findings indicate that ethanol-induced heart abnormalities may in part be associated with MHC isoforms changes mediated by oxidative stress, and that these effects can be alleviated by using ginger extract as an antioxidant molecule. Copyright © 2017 Elsevier B.V. All rights reserved.

Increased hepatic FAT/CD36, PTP1B and decreased HNF4A expression contributes to dyslipidemia associated with ethanol-induced liver dysfunction: Rescue effect of ginger extract.

PubMed

Shirpoor, Alireza; Heshmati, Elaheh; Kheradmand, Fatemeh; Gharalari, Farzaneh Hosseini; Chodari, Leila; Naderi, Roya; Majd, Farideh Nezami; Samadi, Mahrokh

2018-05-28

The association between chronic alcohol consumption and the development of alcpholic liver disease is a very well known phenomenon, but the precise underlying molecular mediators involved in ethanol-induced liver disease remain elusive. This study aimed to characterize the lipid metabolism alterations and the molecular mediators which are related to lipid metabolism in liver under the heavy ethanol exposure alone or combined with ginger extract. Twenty-four male wistar rats were assigned into three groups, namely control, ethanol, and ginger extract treated ethanol (GETE) groups. Six weeks after the treatment, the ethanol group showed a significant increase in fatty acid translocase (FAT)/CD36, protein tyrosine phosphatase 1B (PTP1B) and decrease hepatocyte nuclear factor 4 Alpha (HNF4A) genes expressions compared to the control group. The ethanol administration also significantly increased plasma LDL, cholesterol, triglyceride, alanine aminotransferase (ALT) and aspartate aminotransferase (AST) compared to the control group. Moreover, compared to the control group, the ethanol group showed liver histhological changes, such as fibrosis, focal microvesicular steatosis, some apoptotic hepatocytes, spotty necrosis, portal lymphocytic inflammation, mallory-denk bodies, giant mitochondria, piecemeal necrosis. Consumption of ginger extract along with ethanol, partially ameliorated gene expression alteration and histological changes, improved undesirable lipid profile and liver enzymes changes compare to those in the ethanol group. These findings indicate that ethanol-induced liver abnormalities may in part be associated with lipid homeostasis changes mediated by overexpression of FAT/CD36, PTP1B and downexpressionof HNF4A genes. It also show that these effects can be reduced by using ginger extract as an antioxidant and anti-inflammatory agent. Copyright © 2018 Elsevier Masson SAS. All rights reserved.

Synthesis and Screening of Phase Change Chalcogenide Thin Film Materials for Data Storage.

PubMed

Guerin, Samuel; Hayden, Brian; Hewak, Daniel W; Vian, Chris

2017-07-10

A combinatorial synthetic methodology based on evaporation sources under an ultrahigh vacuum has been used to directly synthesize compositional gradient thin film libraries of the amorphous phases of GeSbTe alloys at room temperature over a wide compositional range. An optical screen is described that allows rapid parallel mapping of the amorphous-to-crystalline phase transition temperature and optical contrast associated with the phase change on such libraries. The results are shown to be consistent with the literature for compositions where published data are available along the Sb 2 Te 3 -GeTe tie line. The results reveal a minimum in the crystallization temperature along the Sb 2 Te 3 -Ge 2 Te 3 tie line, and the method is able to resolve subsequent cubic-to-hexagonal phase transitions in the GST crystalline phase. HT-XRD has been used to map the phases at sequentially higher temperatures, and the results are reconciled with the literature and trends in crystallization temperatures. The results clearly delineate compositions that crystallize to pure GST phases and those that cocrystallize Te. High-throughput measurement of the resistivity of the amorphous and crystalline phases has allowed the compositional and structural correlation of the resistivity contrast associated with the amorphous-to-crystalline transition, which range from 5-to-8 orders of magnitude for the compositions investigated. The results are discussed in terms of the compromises in the selection of these materials for phase change memory applications and the potential for further exploration through more detailed secondary screening of doped GST or similar classes of phase change materials designed for the demands of future memory devices.

High-Performance Three-Stage Cascade Thermoelectric Devices with 20% Efficiency

NASA Astrophysics Data System (ADS)

Cook, B. A.; Chan, T. E.; Dezsi, G.; Thomas, P.; Koch, C. C.; Poon, J.; Tritt, T.; Venkatasubramanian, R.

2015-06-01

The use of advanced materials has resulted in a significant improvement in thermoelectric device conversion efficiency. Three-stage cascade devices were assembled, consisting of nano-bulk Bi2Te3-based materials on the cold side, PbTe and enhanced TAGS-85 [(AgSbTe2)15(GeTe)85] for the mid-stage, and half-Heusler alloys for the high-temperature top stage. In addition, an area aspect ratio optimization process was applied in order to account for asymmetric thermal transport down the individual n- and p-legs. The n- and p-type chalcogenide alloy materials were prepared by high-energy mechanical ball-milling and/or cryogenic ball-milling of elementary powders, with subsequent consolidation by high-pressure uniaxial hot-pressing. The low-temperature stage materials, nano-bulk Bi2Te3- x Sb x and Bi2Te3- x Se x , exhibit a unique mixture of nanoscale features that leads to an enhanced Seebeck coefficient and reduced lattice thermal conductivity, thereby achieving an average ZT of ~1.26 and ~1.7 in the 27°C to 100°C range for the n-type and p-type materials, respectively. Also, the addition of small amounts of selected rare earth elements has been shown to improve the ZT of TAGS-85 by 25%, compared with conventional or neat TAGS-85, resulting in a ZT = 1.5 at 400°C. The incorporation of these improved materials resulted in a peak device conversion efficiency of ~20% at a temperature difference of 750°C when corrected for radiation heat losses and thermal conduction losses through the lead wires. These high-efficiency results were shown to be reproducible across multiple cascade devices.

Novel germanetellones: XYGe=Te (X, Y = H, F, Cl, Br, I and CN) - structures and energetics. Comparison with the first synthetic successes.

PubMed

Jaufeerally, Naziah B; Abdallah, Hassan H; Ramasami, Ponnadurai; Schaefer, Henry F

2014-03-14

No stable germanetellone was described until Tbt(Dis)Ge=Te and Tbt(Tip)Ge=Te (Tbt = 2,4,6-tris[bis(trimethylsilyl)methyl]phenyl, Dis = bis(trimethylsilyl)methyl and Tip = 2,4,6-triisopropylphenyl) were reported in 1997. Following these initial experiments, there has arisen considerable interest in Ge[double bond, length as m-dash]Te systems. An obvious question is: why have the simple XYGe=Te (X, Y = H, F, Cl, Br, I and CN) molecules not yet been isolated? In view of the present situation, theoretical information may be of great help for further advances in germanetellone chemistry. A systematic investigation of the XYGe=Te molecules is carried out using the second order Møller-Plesset perturbation theory (MP2) and density functional theory (DFT). The structures and energetics, including ionization potentials (IPad and IPad(ZPVE)), four different forms of neutral-anion separations (EAad, EAad(ZPVE), VEA and VDE) and the singlet-triplet gaps, are reported. The electronegativity (χ) reactivity descriptor for the halogens (F, Cl, Br and I) and the natural charge separations of the Ge=Te moiety are used to assess the interrelated properties of germanetellone and its derivatives. The results are analyzed, discussed and compared with analogous studies of telluroformaldehyde, silanetellone and their derivatives. The thermodynamic viabilities of some of the novel germanetellones have also been evaluated in terms of the bond dissociation enthalpies of Tbt(Dis)Ge=Te and Tbt(Tip)Ge=Te. The simple mono-substituted germanetellones appear to be slightly more thermodynamically favored than Tbt(Dis)Ge=Te and Tbt(Tip)Ge=Te, since the bond dissociation enthalpies of these kinetically stabilized germanetellones are about 28 and 51 kcal mol(-1) lower, respectively.

Photo- and Thermo-Induced Changes in Optical Constants and Structure of Thin Films from GeSe2-GeTe-ZnTe System

NASA Astrophysics Data System (ADS)

Petkov, Kiril; Todorov, Rossen; Vassilev, Venceslav; Aljihmani, Lilia

We examined the condition of preparation of thin films from GeSe2-GeTe-ZnTe system by thermal evaporation and changes in their optical properties after exposure to light and thermal annealing. The results for composition analysis of thin films showed absence of Zn independently of the composition of the bulk glass. By X-ray diffraction (XRD) analysis it was found that a reduction of ZnTe in ZnSe in bulk materials takes of place during the film deposition. A residual from ZnSe was observed in the boat after thin film deposition. Optical constants (refractive index, n and absorption coefficient, α) and thickness, d as well as the optical band gap, Eg, depending of the content of Te in ternary Ge-Se-Te system are determined from specrophotometric measurements in the spectral range 400-2500 nm applying the Swanepoel's envelope method and Tauc's procedure. With the increase of Te content in the layers the absorption edge is shifted to the longer wavelengths, refractive index increases while the optical band gap decreases from 2.02 eV for GeSe2 to 1.26 eV for Ge34Se42Te24. The values of the refractive index decrease after annealing of all composition and Eg increase, respectively. Thin films with composition of Ge27Se47Te9Zn17 and Ge28Se49Te10Zn13 were prepared by co-evaporation of (GeSe2)78(GeTe)22 and Zn from a boat and a crucible and their optical properties, surface morphology and structure were investigated. The existence of a correlation between the optical band gap and the copostion of thin films from the system studied was demonstrated.

Theoretical and experimental investigations of the properties of Ge2Sb2Te5 and indium-doped Ge2Sb2Te5 phase change material

NASA Astrophysics Data System (ADS)

Singh, Gurinder; Kaura, Aman; Mukul, Monika; Singh, Janpreet; Tripathi, S. K.

2014-06-01

We have carried out comprehensive computational and experimental study on the face-centered cubic Ge2Sb2Te5 (GST) and indium (In)-doped GST phase change materials. Structural calculations, total density of states and crystal orbital Hamilton population have been calculated using first-principle calculation. 5 at.% doping of In weakens the Ge-Te, Sb-Te and Te-Te bond lengths. In element substitutes Sb to form In-Te-like structure in the GST system. In-Te has a weaker bond strength compared with the Sb-Te bond. However, both GST and doped alloy remain in rock salt structure. It is more favorable to replace Sb with In than with any other atomic position. X-ray diffraction (XRD) analysis has been carried out on thin film of In-doped GST phase change materials. XRD graph reveals that In-doped phase change materials have rock salt structure with the formation of In2Te3 crystallites in the material. Temperature dependence of impedance spectra has been calculated for thin films of GST and doped material. Thickness of the as-deposited films is calculated from Swanepoel method. Absorption coefficient (α) has been calculated for amorphous and crystalline thin films of the alloys. The optical gap (indirect band gap) energy of the amorphous and crystalline thin films has also been calculated by the equation α hν = β (hν - E_{{g }} )2 . Optical contrast (C) of pure and doped phase change materials have also been calculated. Sufficient optical contrast has been found for pure and doped phase change materials.

Chronic ethanol increases calcium/calmodulin-dependent protein kinaseIIδ gene expression and decreases monoamine oxidase amount in rat heart muscles: Rescue effect of Zingiber officinale (ginger) extract.

PubMed

Heshmati, Elaheh; Shirpoor, Alireza; Kheradmand, Fatemeh; Alizadeh, Mohammad; Gharalari, Farzaneh Hosseini

2018-01-01

Association between chronic alcohol intake and cardiac abnormality is well known; however, the precise underlying molecular mediators involved in ethanol-induced heart abnormalities remain elusive. This study investigated the effect of chronic ethanol exposure on calcium/calmodulin-dependent protein kinase IIδ (CaMKIIδ) gene expression and monoamine oxidase (MAO) levels and histological changes in rat heart. It was also planned to find out whether Zingiber officinale (ginger) extract mitigated the abnormalities induced by ethanol in rat heart. Male wistar rats were divided into three groups of eight animals each: control, ethanol, and ginger extract treated-ethanol (GETE) groups. After 6 weeks of treatment, the results revealed a significant increase in CaMKIIδtotal and isoforms δ2 and δ3 of CaMKIIδ gene expression as well as a significant decrease in the MAO levels in the ethanol group compared to that in the control group. Moreover, compared to the control group, the ethanol group showed histological changes, such as fibrosis, heart muscle cells proliferation, myocyte hypertrophy, vacuolization, and focal lymphocytic infiltration. Consumption of ginger extract along with ethanol ameliorated CaMKIIδtotal. In addition, compared to the ethanol group, isoforms gene expression changed and increased the reduced MAO levels and mitigated heart structural changes. These findings indicate that ethanol-induced heart abnormalities may, in part, be associated with Ca 2+ homeostasis changes mediated by overexpression of CaMKIIδ gene and the decrease of MAO levels and that these effects can be alleviated by using ginger extract as an antioxidant and anti-inflammatory agent.

Needle twins and right-angled twins in minerals: comparison between experiment and theory

USGS Publications Warehouse

Salje, E.K.H.; Buckley, A.; Van Tendeloo, G.; Ishibashi, Y.; Nord, G.L.

1998-01-01

Transformation twinning in minerals forms isolated twin walls, intesecting walls with corner junctions, and wedge-shaped twins as elements of hierarchical patterns. When cut perpendicular to the twin walls, the twins have characteristic shapes, right-angled and needle-shaped wall traces, which can be observed by transmission electron microscopy or by optical microscopy. Theoretical geometries of wall shapes recently derived for strain-related systems should hold for most displacive and order-disorder type phase transitions: 1) right-angled twins show curved junctions; 2) needle-shaped twins contain flat wall segments near the needle tip if the elastic behaviour of the mineral is dominated by its anisotroyp; 3) additional bending forces and pinning effects lead to curved walls near the junction that make the needle tip appear more blunt. Bent right-angled twins were analyzed in Gd2(MoO4)3. Linear needle tips were found in WO3, [N(CH3)4]2.ZnBr4 CrAl, BiVO4, GdBa2Cu3O7, and PbZrO. Parabolic tips occur in K2Ba(NO2)4, and GeTe whereas exponential curvatures appear in BaTiO3, KSCN, Pb3(PO4)2, CaTiO3, alkali feldspars, YBa2Cu3O7, and MnAl. The size and shape of the twin microstructure relates to its formation during the phase transition and the subsequent annealing history. The mobility of the twin walls after formation depends not only on the thermal activation but also on the structure of the wall, which may be pinned to impurities on a favorable structural site. Depinnign energies are often large compared with thermal energies for diffusion. This leads to kinetic time scales for twin coarsening that are comparable to geological time scales. Therefore, transformation twins that exhibit needle domains not only indicate that the mineral underwent a structural phase transition but also contain information about its subsequent geological history.

Effect of inhaled corticosteroids on bronchial asthma in Japanese athletes.

PubMed

Hoshino, Yoshifumi; Koya, Toshiyuki; Kagamu, Hiroshi; Tsukioka, Keisuke; Toyama, Mio; Sakagami, Takuro; Hasegawa, Takashi; Narita, Ichiei; Arakawa, Masaaki; Suzuki, Eiichi

2015-04-01

Asthma has a higher prevalence in athlete populations such as Olympic athletes than in the general population. Correct diagnosis and management of asthma in athletes is important for symptom control and avoidance of doping accusations. However, few reports are available on asthma treatment in the athlete population in clinical practice. In this study, we focused on the clinical efficacy of inhaled corticosteroid (ICS) for asthma in a Japanese athlete population. The study subjects included athletes who visited the Niigata Institute for Health and Sports Medicine, Niigata, Japan for athletic tests and who were diagnosed with asthma on the basis of respiratory symptoms and positive results in a bronchodilator or bronchial provocation test such as exercise, hypertonic saline, or methacholine provocation. The athletes received ICS alone for at least 3 months, and the clinical background, sports type, and treatment efficacy were analyzed. The study population comprised 80 athletes (59 men and 21 women) with a median age of 16.0 years. Regarding sports type, 28 athletes engaged in winter sports (35%), 22 in endurance sports (27.5%), and 25 in indoor sports (31.3%). Although ICS is the primary treatment in athlete asthma, 16.3% of the athletes showed an unsatisfactory response to treatment according to the Global Evaluation of Treatment Effectiveness (GETE). These subjects were characterized by a decreased response to methacholine and lower values for FEV1/FVC and type 2 helper T cell (Th2)-associated biomarkers relative to responsive athletes. In multivariate analysis, FEV1/FVC and the logarithm to the base 10 of the IgE level were independently associated with the ICS response. These data suggest that ICS is effective for asthma in most athletes. However, certain asthmatic athletes are less responsive to ICS than expected. The pathogenesis in these subjects may differ from that of conventional asthma characterized by chronic allergic airway inflammation. Copyright © 2014 Japanese Society of Allergology. Production and hosting by Elsevier B.V. All rights reserved.

Vaporization thermodynamic studies by high-temperature mass spectrometry on some three-phase regions over the MnO-TeO2 binary line in the Mn-Te-O ternary system.

PubMed

Narasimhan, T S Lakshmi; Sai Baba, M; Viswanathan, R

2006-12-28

Knudsen effusion mass spectrometric measurements have been performed in the temperature range of 850-950 K over four three-phase mixtures, each phase mixture having at least one phase lying on the MnO-TeO2 binary line of the Mn-Te-O phase diagram, and the rest of the phases lying above this binary line. The three-phase mixtures investigated are Mn3O4 + MnO + Mn6Te5O16; Mn3O4 + Mn6Te5O16 + MnTeO3; Mn3O4 + Mn3TeO6 + MnTeO3; and Mn3TeO6 + MnTeO3 + Mn2Te3O8. The vapor pressures of the gaseous species TeO2, TeO, and Te2 over these three-phase mixtures were measured, and various heterogeneous solid-gas reactions were evaluated along with the homogeneous gas-phase reaction TeO2(g) + 0.5Te2(g) = 2 TeO(g). The enthalpy and Gibbs free energy of formation of the four ternary Mn-Te-O phases were deduced at T = 900 K. These values (in kJ.mol-1), along with the estimated uncertainties in them are Delta(f)H(o)m = 4150 +/- 19, 752 +/- 11, 1710 +/- 11, 1924 +/- 40, and Delta(f)G(o)m= 2835 +/- 28, 511 +/- 11, 1254 +/- 19, 1238 +/- 38, for Mn6Te5O16, MnTeO3, Mn3TeO6, and Mn2Te3O8, respectively. A thermochemical assessment was made to examine the conditions under which the ternary Mn-Te-O phases could be formed on a stainless steel clad of mixed-oxide-fueled (MO2; M = U + Pu) fast breeder nuclear reactors. The phase Mn3TeO6 could be formed when the fuel is even slightly hyperstoichiometric (O/M = 2.0002) and the phase Mn6Te5O16 could also be formed when O/M = 2.0004. The threshold tellurium potential for the formation of Mn3TeO6 is higher than that for MnTe0.80 and CrTe1.10, but is comparable to that for MoTe1.10, and even lower than that for FeTe0.81 or NiTe0.63.

TUNGSTEN BRONZE RELATED NON-NOBLE ELECTROCATALYSTS.

DTIC Science & Technology

FUEL CELLS, *CATALYSTS), (*OXYGEN, *ELECTRODES), (* SILICIDES , ELECTRODES), (*CARBIDES, ELECTRODES), (*TUNGSTEN COMPOUNDS, *ELECTROCHEMISTRY...CATALYSTS, TITANIUM COMPOUNDS, ZIRCONIUM COMPOUNDS, VANADIUM COMPOUNDS, NIOBIUM COMPOUNDS, TUNGSTEN COMPOUNDS, TANTALUM COMPOUNDS, MOLYBDENUM COMPOUNDS, SULFURIC ACID, CRYSTAL GROWTH, SODIUM COMPOUNDS

Pharmacists' Perceptions of the Economic Value of Compounded Pharmaceuticals: A Comparison of Compounded and Commercial Pharmaceuticals in Select Disease States.

PubMed

Lobb, William B; Wilkin, Noel E; Holmes, Erin R

2015-01-01

Studies have been conducted to assess patient satisfaction with compounded pharmaceuticals and to directly compare compounded pharmaceuticals with their comparable commercial pharmaceuticals. Yet, the economic value of or potential for economic value derived from compounded pharmaceuticals relative to commercial pharmaceuticals is still not known. Therefore, the purpose of this study was to assess and compare compounding and non-compounding pharmacists' perceptions of the economic value of compounded preparations relative to commercial products. In-depth interviews with 10 compounding pharmacists and physicians who prescribe compounded prescription pharmaceutical preparations were conducted to help develop a self-administered questionnaire distributed to 50 compounding and 50 non-compounding pharmacists. Compounding and non-compounding pharmacists' perceptions differed most often in the context of compounded pharmaceuticals for pediatric patients. However, both groups responded with moderate agreement that compounded prescription treatments are more profitable for the pharmacy than commercial prescription treatments in most therapeutic areas. This research sought to understand the perception of pharmacists of areas for potential direct and indirect economic cost savings as a result of compounding. For all items whereby compounding and non-compounding pharmacists' ratings were significantly different, compounding pharmacists more strongly believed that compounding pharmaceuticals offered benefit and vice versa. The differences in ratings that were most common were those that directly compared the economic value of compounding and commercial pharmaceuticals, with compounding pharmacists more strongly agreeing with the potential cost savings associated with compounded pharmaceuticals. Based on these findings, prescription compounds are believed to have a benefit to the health system by those who provide them. Future research should proactively explore the economic benefit of compounded preparations compared to conventionally manufactured products to determine the economic value of compounded pharmaceuticals for patients, pharmacies, physicians, and the healthcare system.

Glass formation and short-range order structures in the BaS + La 2S 3 + GeS 2 system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Roth, Josh R.; Martin, Steve W.; Ballato, John

Here, infrared (IR) optical materials have enabled a broad range of optical sensing and measurement applications in the mid-wave and long-wave IR. Many IR transmitting glasses are based on covalently-bonded selenides and tellurides, such as As 2Se 3 and GeTe 2, which typically have relatively low glass transition temperatures ( T g) on the order of 200 to 350 °C. Many applications have working temperatures above the T g of these materials, which compels the development of new IR materials. This work studies the underlying short-range order (SRO) structure and glass formability of a new family of ionically-bonded sulfide glasses,more » xBaS + yLa 2S 3 + (1 – x – y)GeS 2, to develop high T g optical materials with a broad IR transmission range. These sulfide glasses were produced by melting sulfide materials inside evacuated and sealed carbon-coated silica ampoules at 1150 °C for 12 h and quenching to room temperature to form glass. Glass samples were then characterized by IR and Raman spectroscopies and differential thermal analysis (DTA). It was found that by increasing the modifier concentration, the predominantly Ge 4 SRO units, the superscript defines the number of bridging sulfur (BS) ions in the tetrahedral network found in GeS 2 glasses, are ultimately converted to Ge 0 units at >40 mol% network modifier content through the generation of non-bridging sulfur (NBS) ions. These molecular ionic units still form a glassy network, with some of the highest reported T g values to date for a pure sulfide glass. This suggests that this composition has strong ionic bonds between negatively-charged tetrahedral SRO units and the positively-charged modifier cations. While the glass network is depolymerized in the high modifier content glasses though the formation of a high concentration of molecular ionic Ge 0 SRO groups, they are, nevertheless, homogeneous glassy materials that exhibit the largest T g and Δ T (difference between crystallization temperature, T c, and T g) values of glasses in this system, making them the optimal glasses for high T g IR optical components, including, potentially, refractory IR optical fibers.« less

Glass formation and short-range order structures in the BaS + La 2S 3 + GeS 2 system

DOE PAGES

Roth, Josh R.; Martin, Steve W.; Ballato, John; ...

2018-06-01

Here, infrared (IR) optical materials have enabled a broad range of optical sensing and measurement applications in the mid-wave and long-wave IR. Many IR transmitting glasses are based on covalently-bonded selenides and tellurides, such as As 2Se 3 and GeTe 2, which typically have relatively low glass transition temperatures ( T g) on the order of 200 to 350 °C. Many applications have working temperatures above the T g of these materials, which compels the development of new IR materials. This work studies the underlying short-range order (SRO) structure and glass formability of a new family of ionically-bonded sulfide glasses,more » xBaS + yLa 2S 3 + (1 – x – y)GeS 2, to develop high T g optical materials with a broad IR transmission range. These sulfide glasses were produced by melting sulfide materials inside evacuated and sealed carbon-coated silica ampoules at 1150 °C for 12 h and quenching to room temperature to form glass. Glass samples were then characterized by IR and Raman spectroscopies and differential thermal analysis (DTA). It was found that by increasing the modifier concentration, the predominantly Ge 4 SRO units, the superscript defines the number of bridging sulfur (BS) ions in the tetrahedral network found in GeS 2 glasses, are ultimately converted to Ge 0 units at >40 mol% network modifier content through the generation of non-bridging sulfur (NBS) ions. These molecular ionic units still form a glassy network, with some of the highest reported T g values to date for a pure sulfide glass. This suggests that this composition has strong ionic bonds between negatively-charged tetrahedral SRO units and the positively-charged modifier cations. While the glass network is depolymerized in the high modifier content glasses though the formation of a high concentration of molecular ionic Ge 0 SRO groups, they are, nevertheless, homogeneous glassy materials that exhibit the largest T g and Δ T (difference between crystallization temperature, T c, and T g) values of glasses in this system, making them the optimal glasses for high T g IR optical components, including, potentially, refractory IR optical fibers.« less

Transport and first-principles study of novel thermoelectric materials

NASA Astrophysics Data System (ADS)

Chi, Hang

Thermoelectric materials can recover waste industrial heat and convert it to electricity as well as provide efficient local cooling of electronic devices. The efficiency of such environmentally responsible and exceptionally reliable solid state energy conversion is determined by the dimensionless figure-of-merit ZT = alpha2 sigmaT/kappa, where alpha is the Seebeck coefficient, sigma is the electrical conductivity, kappa is the thermal conductivity, and T is the absolute temperature. The goal of the thesis is to (i) illustrate the physics to achieve high ZT of advanced thermoelectric materials and (ii) explore fundamental structure and transport properties in novel condensed matter systems, via an approach combining comprehensive experimental techniques and state-of-the-art first-principles simulation methods. Thermo-galvanomagnetic transport coefficients are derived from Onsager's reciprocal relations and evaluated via solving Boltzmann transport equation using Fermi-Dirac statistics, under the relaxation time approximation. Such understanding provides insights on enhancing ZT through two physically intuitive and very effective routes: (i) improving power factor PF = alpha2sigma; and (ii) reducing thermal conductivity kappa, as demonstrated in the cases of Mg2Si1-xSnx solid solution and Ge/Te double substituted skutterudites CoSb3(1-x)Ge1.5x Te1.5x, respectively. Motivated by recent theoretical predictions of enhanced thermoelectric performance in highly mismatched alloys, ZnTe:N molecular beam epitaxy (MBE) films deposited on GaAs (100) substrates are carefully examined, which leads to a surprising discovery of significant phonon-drag thermopower (reaching 1-2 mV/K-1) at ~13 K. Further systematic study in Bi2Te3 MBE thin films grown on sapphire (0001) and/or BaF2 (111) substrates, reveal that the peak of phonon drag can be tuned by the choice of substrates with different Debye temperatures. Moreover, the detailed transport and structure studies of Bi2-xTl xTe3 single crystals demonstrate that thallium doping leads to a bulk insulating state for such a topological insulator, which opens an avenue for further investigations of transport phenomena related to surface states. Finally, using the combined theoretical and experimental approaches, a new layered transition metal dichalcogenide type of ground state of Cu 2Se is proposed, which exhibits extraordinary weak anti-localization type of magnetoresistance at liquid helium temperatures.

Energy efficient synthesis of boranes

DOEpatents

Thorn, David L [Los Alamos, NM; Tumas, William [Los Alamos, NM; Schwarz, Daniel E [Los Alamos, NM; Burrell, Anthony K [Los Alamos, NM

2012-01-24

The reaction of halo-boron compounds (B--X compounds, compounds having one or more boron-halogen bonds) with silanes provides boranes (B--H compounds, compounds having one or more B--H bonds) and halosilanes. Inorganic hydrides, such as surface-bound silane hydrides (Si--H) react with B--X compounds to form B--H compounds and surface-bound halosilanes. The surface bound halosilanes are converted back to surface-bound silanes electrochemically. Halo-boron compounds react with stannanes (tin compounds having a Sn--H bond) to form boranes and halostannanes (tin compounds having a Sn--X bond). The halostannanes are converted back to stannanes electrochemically or by the thermolysis of Sn-formate compounds. When the halo-boron compound is BCl.sub.3, the B--H compound is B.sub.2H.sub.6, and where the reducing potential is provided electrochemically or by the thermolysis of formate.

Energy efficient synthesis of boranes

DOEpatents

Thorn, David L.; Tumas, William; Schwarz, Daniel E.; Burrell, Anthony K.

2010-11-23

The reaction of halo-boron compounds (B--X compounds, compounds having one or more boron-halogen bonds) with silanes provides boranes (B--H compounds, compounds having one or more B--H bonds) and halosilanes. Inorganic hydrides, such as surface-bound silane hydrides (Si--H) react with B--X compounds to form B--H compounds and surface-bound halosilanes. The surface bound halosilanes are converted back to surface-bound silanes electrochemically. Halo-boron compounds react with stannanes (tin compounds having a Sn--H bond) to form boranes and halostannanes (tin compounds having a Sn--X bond). The halostannanes are converted back to stannanes electrochemically or by the thermolysis of Sn-formate compounds. When the halo-boron compound is BCl.sub.3, the B--H compound is B.sub.2H.sub.6, and where the reducing potential is provided electrochemically or by the thermolysis of formate.

Arylglycerol-γ-Formyl Ester as an Aromatic Ring Cleavage Product of Nonphenolic β-O-4 Lignin Substructure Model Compounds Degraded by Coriolus versicolor†

PubMed Central

Kawai, Shingo; Umezawa, Toshiaki; Higuchi, Takayoshi

1985-01-01

4-Ethoxy-3-methoxyphenylglycerol-γ-formyl ester (compound IV) was identified as a degradation product of both 4-ethoxy-3-methoxyphenylglycerol-β-syringaldehyde ether (compound I) and 4-ethoxy-3-methoxyphenylglycerol-β-2,6-dimethoxyphenyl ether (compound II) by a ligninolytic culture of Coriolus versicolor. An isotopic experiment with a 13C-labeled compound (compound II′) indicated that the formyl group of compound IV was derived from the β-phenoxyl group of β-O-4 dimer as an aromatic ring cleavage fragment. However, compound IV was not formed from 4-ethoxy-3-methoxyphenylglycerol-β-guaiacyl ether (compound III). γ-Formyl arylglycerol (compound IV) could be a precursor of 4-ethoxy-3-methoxyphenylglycerol (compound VI), because 3-(4-ethoxy-3-methoxyphenyl)-1-formyloxy propane (compound VII) was cleaved to give 3-(4-ethoxy-3-methoxyphenyl)-1-propanol (compound VIII) by C. versicolor. 4-Ethoxy-3-methoxyphenylglycerol-β,γ-cyclic carbonate (compound V), previously found as a degradation product of compound III by Phanerochaete chrysosporium (T. Umezawa, and T. Higuchi, FEBS Lett., 25:123-126, 1985), was also identified from the cultures with compound I, II, and III and degraded to give the arylglycerol (compound VI). An isotopic experiment with 13C-labeled compounds II′ and III′ indicated that the carbonate carbon of compound V was derived from the β-phenoxyl groups of β-O-4 substructure. PMID:16346950

Developing a novel dual PI3K–mTOR inhibitor from the prodrug of a metabolite

PubMed Central

Zhou, Yan; Zhang, Genyan; Wang, Feng; Wang, Jin; Ding, Yanwei; Li, Xinyu; Shi, Chongtie; Li, Jiakui; Shih, Chengkon; You, Song

2017-01-01

This study presents a process of developing a novel PI3K–mTOR inhibitor through the prodrug of a metabolite. The lead compound (compound 1) was identified with similar efficacy as that of NVP-BEZ235 in a tumor xenograft model, but the exposure of compound 1 was much lower than that of NVP-BEZ235. After reanalysis of the blood sample, a major metabolite (compound 2) was identified. Compound 2 exerted similar in vitro activity as compound 1, which indicated that compound 2 was an active metabolite and that the in vivo efficacy in the animal model came from compound 2 instead of compound 1. However, compound 1 was metabolized into compound 2 predominantly in the liver microsomes of mouse, but not in the liver microsomes of rat, dog, or human. In order to translate the efficacy in the animal model into clinical development or predict the pharmacokinetic/pharmacodynamic parameters in the clinical study using a preclinical model, we developed the metabolite (compound 2) instead of compound 1. Due to the low bioavailability of compound 2, its prodrug (compound 3) was designed and synthesized to improve the solubility. The prodrug was quickly converted to compound 2 through both intravenous and oral administrations. Because the prodrug (compound 3) did not improve the oral exposure of compound 2, developing compound 3 as an intravenous drug was considered by our team, and the latest results will be reported in the future. PMID:29118584

THE DIFFERENTIAL THERMAL ANALYSIS OF CYANO-TRANSITION METAL COMPLEXES

DTIC Science & Technology

COMPOUNDS, CHROMATES, COBALT COMPOUNDS, CYANIDES, CYANOGEN, DYES, FERRATES , GASES, HEAT, HYDROXIDES, LITHIUM COMPOUNDS, MOLYBDATES, NICKELATES, NITRATES...OXIDATION REDUCTION REACTIONS, POTASSIUM COMPOUNDS, SILVER COMPOUNDS, SODIUM COMPOUNDS, VANADATES

Preparation of cuxinygazsen precursor films and powders by electroless deposition

DOEpatents

Bhattacharya, Raghu N.; Batchelor, Wendi Kay; Wiesner, Holm; Ramanathan, Kannan; Noufi, Rommel

1999-01-01

A method for electroless deposition of Cu.sub.x In.sub.y Ga.sub.z Se.sub.n (x=0-2, y=0-2, z=0-2, n=0-3) precursor films and powders onto a metallic substrate comprising: preparing an aqueous bath solution of compounds selected from the group consisting of: I) a copper compound, a selenium compound, an indium compound and gallium compound; II) a copper compound, a selenium compound and an indium compound; III) a selenium compound, and indium compound and a gallium compound; IV) a selenium compound and a indium compound; and V) a copper compound and selenium compound; each compound being present in sufficient quantity to react with each other to produce Cu.sub.x In.sub.y Ga.sub.z Se.sub.n (x=0-2, y=0-2, z=0-2, n=0-3); adjusting the pH of the aqueous bath solution to an acidic value by the addition of a dilute acid; and initiating an electroless reaction with an oxidizing counterelectrode for a sufficient time to cause a deposit of Cu.sub.x In.sub.y Ga.sub.z Se.sub.n (x=0-2, y=0-2, z=0-2, n=0-3) from the aqueous bath solution onto a metallic substrate.

Carbon Dioxide Utilization by the Five-Membered Ring Products of Cyclometalation Reactions

PubMed Central

Omae, Iwao

2016-01-01

In carbon dioxide utilization by cyclometalated five-membered ring products, the following compounds are used in four types of applications: 1. 2-Phenylpyrazole iridium compounds, pincer phosphine iridium compounds and 2-phenylimidazoline iridium compounds are used as catalysts for both formic acid production from CO2 and H2, and hydrogen production from the formic acid. This formic acid can be a useful agent for H2 production and storage for fuel cell electric vehicles. 2. Other chemicals, e.g., dimethyl carbonate, methane, methanol and CO, are produced with dimethylaminomethylphenyltin compounds, pincer phosphine iridium compounds, pincer phosphine nickel compound and ruthenium carbene compound or 2-phenylpyridine iridium compounds, and phenylbenzothiazole iridium compounds as the catalysts for the reactions with CO2. 3. The five-membered ring intermediates of cyclometalation reactions with the conventional substrates react with carbon dioxide to afford their many types of carboxylic acid derivatives. 4. Carbon dioxide is easily immobilized at room temperature with immobilizing agents such as pincer phosphine nickel compounds, pincer phosphine palladium compounds, pincer N,N-dimethylaminomethyltin compounds and tris(2-pyridylthio)methane zinc compounds. PMID:28503084

Carbon Dioxide Utilization by the Five-Membered Ring Products of Cyclometalation Reactions.

PubMed

Omae, Iwao

2016-04-01

In carbon dioxide utilization by cyclometalated five-membered ring products, the following compounds are used in four types of applications: 1. 2-Phenylpyrazole iridium compounds, pincer phosphine iridium compounds and 2-phenylimidazoline iridium compounds are used as catalysts for both formic acid production from CO 2 and H 2 , and hydrogen production from the formic acid. This formic acid can be a useful agent for H 2 production and storage for fuel cell electric vehicles. 2. Other chemicals, e.g. , dimethyl carbonate, methane, methanol and CO, are produced with dimethylaminomethylphenyltin compounds, pincer phosphine iridium compounds, pincer phosphine nickel compound and ruthenium carbene compound or 2-phenylpyridine iridium compounds, and phenylbenzothiazole iridium compounds as the catalysts for the reactions with CO 2 . 3. The five-membered ring intermediates of cyclometalation reactions with the conventional substrates react with carbon dioxide to afford their many types of carboxylic acid derivatives. 4. Carbon dioxide is easily immobilized at room temperature with immobilizing agents such as pincer phosphine nickel compounds, pincer phosphine palladium compounds, pincer N , N -dimethylaminomethyltin compounds and tris(2-pyridylthio)methane zinc compounds.

Ionic Fluorine Chemistry.

DTIC Science & Technology

SOLID ROCKET OXIDIZERS, *LIQUID ROCKET OXIDIZERS, CHLORATES, FLUORIDES, ACETONES, CHLORINE COMPOUNDS, NITROSO COMPOUNDS, *HALOGEN COMPOUNDS, ADDITION REACTIONS, CESIUM COMPOUNDS, CHLORIDES, COMPLEX COMPOUNDS

Independent Community Pharmacists' Perspectives on Compounding in Contemporary Pharmacy Education

PubMed Central

McPherson, Timothy B.; Fontane, Patrick E.; Berry, Tricia; Chereson, Rasma; Bilger, Rhonda

2009-01-01

Objectives To identify compounding practices of independent community pharmacy practitioners in order to make recommendations for the development of curricular objectives for doctor of pharmacy (PharmD) programs. Methods Independent community practitioners were asked about compounding regarding their motivations, common activities, educational exposures, and recommendations for PharmD education. Results Most respondents (69%) accepted compounding as a component of pharmaceutical care and compounded dermatological preparations for local effects, oral solutions, and suspensions at least once a week. Ninety-five percent were exposed to compounding in required pharmacy school courses and most (98%) who identified compounding as a professional service offered in their pharmacy sought additional postgraduate compounding education. Regardless of the extent of compounding emphasis in the practices surveyed, 84% stated that PharmD curricula should include compounding. Conclusions Pharmacy schools should define compounding curricular objectives and develop compounding abilities in a required laboratory course to prepare graduates for pharmaceutical care practice. PMID:19564997

Reductive precipitation of metals photosensitized by tin and antimony porphyrins

DOEpatents

Shelnutt, John A.; Gong, Weiliang; Abdelouas, Abdesselam; Lutze, Werner

2003-09-30

A method for reducing metals using a tin or antimony porphyrin by forming an aqueous solution of a tin or antimony porphyrin, an electron donor, such as ethylenediaminetetraaceticacid, triethylamine, triethanolamine, and sodium nitrite, and at least one metal compound selected from a uranium-containing compound, a mercury-containing compound, a copper-containing compound, a lead-containing compound, a gold-containing compound, a silver-containing compound, and a platinum-containing compound through irradiating the aqueous solution with light.

Volatile flavor compounds in yogurt: a review.

PubMed

Cheng, Hefa

2010-11-01

Considerable knowledge has been accumulated on the volatile compounds contributing to the aroma and flavor of yogurt. This review outlines the production of the major flavor compounds in yogurt fermentation and the analysis techniques, both instrumental and sensory, for quantifying the volatile compounds in yogurt. The volatile compounds that have been identified in plain yogurt are summarized, with the few key aroma compounds described in detail. Most flavor compounds in yogurt are produced from lipolysis of milkfat and microbiological transformations of lactose and citrate. More than 100 volatiles, including carbonyl compounds, alcohols, acids, esters, hydrocarbons, aromatic compounds, sulfur-containing compounds, and heterocyclic compounds, are found in yogurt at low to trace concentrations. Besides lactic acid, acetaldehyde, diacetyl, acetoin, acetone, and 2-butanone contribute most to the typical aroma and flavor of yogurt. Extended storage of yogurt causes off-flavor development, which is mainly attributed to the production of undesired aldehydes and fatty acids during lipid oxidation. Further work on studying the volatile flavor compounds-matrix interactions, flavor release mechanisms, and the synergistic effect of flavor compounds, and on correlating the sensory properties of yogurt with the compositions of volatile flavor compounds are needed to fully elucidate yogurt aroma and flavor.

DEVELOPMENT OF IMPROVED TITANIUM ORGANIC COMPOUNDS FOR USE AS HYDRAULIC FLUIDS

DTIC Science & Technology

HYDRAULIC FLUIDS, *METALORGANIC COMPOUNDS, *TITANATES, *TITANIUM COMPOUNDS, ALKYL RADICALS, CATALYSTS , CHLORIDES, COMPLEX COMPOUNDS, FLUIDS, PHOSPHORIC ACIDS, PROPYL RADICALS, VISCOSITY, ZINC COMPOUNDS

Understanding the mental lexicon through neglect dyslexia: a study on compound noun reading.

PubMed

Marelli, Marco; Aggujaro, Silvia; Molteni, Franco; Luzzatti, Claudio

2013-04-01

The present study employs neglect dyslexia (ND) as an experimental model to study compound-word processing; in particular, it investigates whether compound constituents are hierarchically organized at mental level and addresses the possibility of whole-word representation. Seven Italian-speaking patients suffering from ND participated in a word naming task. Both left-headed (pescespada, swordfish) and right-headed (astronave, spaceship) Italian compound nouns were used as stimuli. Non-existent compounds, which were generated by substituting the leftmost constituent of a compound with an orthographically similar word (e.g., *pestespada, *plaguesword), were also employed. A significant headedness effect emerged in the group analysis: patients read left-headed compounds better than right-headed compounds. A significant lexicality effect was also found: the participants read real compounds better than their non-existent compound pairs. Moreover, logit mixed-effects analyses indicated a left-hand constituent frequency effect. Results are discussed in terms of hierarchical representation of compounds and direct access to compound lemma nodes.

Clandestine grave detector

DOEpatents

Andrews, Jr., William H.; Thompson, Cyril V [Knoxville, TN; Vass, Arpad A [Oak Ridge, TN; Smith, Rob R [Knoxville, TN

2011-12-13

An apparatus and a method for detecting a burial site of human remains are disclosed. An air stream is drawn through an air intake conduit from locations near potential burial sites of human remains. The air stream is monitored by one or more chemical sensors to determine whether the air stream includes one or more indicator compounds selected from halogenated compounds, hydrocarbons, nitrogen-containing compounds, sulfur-containing compounds, acid/ester compounds, oxygen-containing compounds, and naphthalene-containing compounds. When it is determined that an indicator compound is present in the air stream, this indicates that a burial site of human remains is below or nearby. Each sensor may be in electrical communication with an indicator that signals when the sensor has detected the presence of the indicator compound in the air stream. In one form, the indicator compound is a halogenated compound and/or a hydrocarbon, and the presence of the halogenated compound and/or the hydrocarbon in the air stream indicates that a burial site of human remains is below or nearby.

[Studies on metabolites from marine microorganism Aspergillus terreus collected from nature reserve region of mangrove].

PubMed

Shen, Yi; Zou, Jianhua; Dai, Jungui

2011-09-01

To search for new antitumor active lead compounds from marine microorganism. A marine strain, Aspergillus terreus, was cultured and up-scaled in artificial seawater media, from which the metabolites were isolated and elucidated by using modern spectroscopy techniques. Twelve compounds were isolated from mycelia and fermentation broth of A. terreus. Compounds 1-4 were steroids, compounds 5-8 were organic acids and esters, compound 9 was an alkaloid, compound 10 was an isocoumarin, compound 11 was ceramide, compound 12 was propenyl cyclic pentanediol.

Basics of compounding: Tips and hints: powders, capsules, tablets, suppositories, and sticks, part 1.

PubMed

Allen, Loyd V

2014-01-01

No matter the profession, professionals should never stop learning. This is especially true and important in the profession of compounding pharmacy. Compounding pharmacists are continuously faced with the challenge of finding new and inventive ways to assist patients with their individual and specific drug requirements. As compounding pharmacists learn, be it through formal continuing education or experience, they should be willing to share their knowledge with other compounders. In our goal of providing compounding pharmacists with additional knowledge to improve their skills in the art and practice of compounding, this article, which provides tips and hits on compounding with powders, capsules, tablets, suppositories, and sticks, represents the first in a series of articles to assist compounding pharmacists in the preparation of compounded medications.

Design and synthesis of aloe-emodin derivatives as potent anti-tyrosinase, antibacterial and anti-inflammatory agents.

PubMed

Liu, Jinbing; Wu, Fengyan; Chen, Changhong

2015-11-15

Twenty aloe-emodin derivatives were designed, synthesized, and their biological activities were evaluated. Some compounds displayed potent tyrosinase inhibitory activities, especially, compounds with thiosemicarbazide moiety showed more potent inhibitory effects than the other compounds. The structure-activity relationships (SARs) were preliminarily discussed. The inhibition mechanism of selected compounds 1 and 13 were investigated. The results showed compound 1 was reversible inhibitor, however, compound 13 was irreversible. Kinetic analysis indicated that compound 1 was competitive tyrosinase inhibitor. Furthermore, the antibacterial activities and anti-inflammatory activities of some selected compounds were also screened. The results showed that compound 3 exhibited more potent antibacterial activity than the aloe-emodin, compounds 5 and 6 possessed more potent anti-inflammatory activities than the diacerein. Copyright © 2015 Elsevier Ltd. All rights reserved.

[Detection of organic compounds on Mars].

PubMed

Kobayashi, K

1997-03-01

McKay et al. detected polycyclic aromatic hydrocarbons (PAHs) in Martian meteorite ALH 84001 by two-step laser mass spectrometry. From the presence of PAHs, together with other results, they concluded that there were past life of Mars. On the other hands, no organisms nor organic compounds were detected in Martian regolith in Viking experiments in 1976. In order to obtain solid evidence for organisms or bioorganic compounds compounds on Mars, further analyses of Martian samples are required. There may be four classes of organic compounds on Mars, which are (i) organic compounds abiotically formed from primitive Mars atmosphere, (ii) Organic compounds delivered out of Mars, (iii) Organic compounds biotically formed by Mars organisms, and (iv) Organic compounds abiotically formed from the present Mars atmosphere. Possible organic compounds on Mars and analytical methods for them are discussed.

ION COMPOSITION ELUCIDATION (ICE): A HIGH ...

EPA Pesticide Factsheets

Unidentified Organic Compounds. For target analytes, standards are purchased, extraction and clean-up procedures are optimized, and mass spectra and retention times for the chromatographic separation are obtained for comparison to the target compounds in environmental sample extracts. This is an efficient approach and selective extraction and clean-up can decrease detection limits for the target compounds relative to analyzing a raw extract containing compounds that yield mass interferences. But selection of a class of compounds for study ignores many potentially toxic compounds. All compounds should be considered, because even trace amounts of compounds found to be endocrine disrupting chemicals might influence embryonic development. Before the toxicology of the hundreds of compounds found in sewage treatment effluents and water reservoirs can be studied alone and in mixtures, they must first be identified. A given compound might be one of the 3800 high production volume chemicals used commercially, a human or microorganism metabolite of such a compound, a photochemical degradation, hydrolysis, or thermal decomposition product, a chlorination or ozonolysis byproduct for drinking water samples, or a naturally occurring compound. Numerous researchers targeting assorted classes of analytes could easily overlook or be unable to identify many of these compounds. Most non-targeted compounds will not be in mass spectral libraries and can seldom be tentatively identifi

Defense Technical Information Center Thesaurus

DTIC Science & Technology

2000-10-01

acquisition radar 4 + Indicates existence of further generic levels of the term DTIC Thesaurus Actuators Acridines Actinide series (cont.) Activated sintering...BT Heterocyclic compounds+ Uranium+ BT Sintering Acrilan Actinide series compounds Activated sludge process use Acrylonitrile polymers RT Actinide...Waste treatment+ Protactinium compounds Acronyms Thorium compounds+ Activation use Abbreviations Transuranium compounds+ UF Energizing Uranium compounds

A kinase-focused compound collection: compilation and screening strategy.

PubMed

Sun, Dongyu; Chuaqui, Claudio; Deng, Zhan; Bowes, Scott; Chin, Donovan; Singh, Juswinder; Cullen, Patrick; Hankins, Gretchen; Lee, Wen-Cherng; Donnelly, Jason; Friedman, Jessica; Josiah, Serene

2006-06-01

Lead identification by high-throughput screening of large compound libraries has been supplemented with virtual screening and focused compound libraries. To complement existing approaches for lead identification at Biogen Idec, a kinase-focused compound collection was designed, developed and validated. Two strategies were adopted to populate the compound collection: a ligand shape-based virtual screening and a receptor-based approach (structural interaction fingerprint). Compounds selected with the two approaches were cherry-picked from an existing high-throughput screening compound library, ordered from suppliers and supplemented with specific medicinal compounds from internal programs. Promising hits and leads have been generated from the kinase-focused compound collection against multiple kinase targets. The principle of the collection design and screening strategy was validated and the use of the kinase-focused compound collection for lead identification has been added to existing strategies.

Isolation, identification and antioxidant activity of bound phenolic compounds present in rice bran.

PubMed

Wang, Wei; Guo, Jia; Zhang, Junnan; Peng, Jie; Liu, Tianxing; Xin, Zhihong

2015-03-15

The bound phenolic compounds in rice bran were released and extracted with ethyl acetate based on alkaline digestion. An investigation of the chemical constituents of EtOAc extract has led to the isolation of a new compound, para-hydroxy methyl benzoate glucoside (8), together with nine known compounds, cycloeucalenol cis-ferulate (1), cycloeucalenol trans-ferulate (2), trans-ferulic acid (3), trans-ferulic acid methyl ester (4), cis-ferulic acid (5), cis-ferulic acid methyl ester (6), methyl caffeate (7), vanillic aldehyde (9) and para-hydroxy benzaldehyde (10). The structures of these compounds were determined using a combination of spectroscopic methods and chemical analysis. Among the compounds isolated, compound 3, 5 and 7 exhibited strong DPPH and ABTS(+) radical scavenging activities, followed by compounds 4 and 6. Compound 1 and 2 showed potent DPPH and ABTS(+) radical scavenging activities, compound 8 displayed moderate antioxidant activity against ABTS(+) radical, whereas compound 9 and 10 showed weak antioxidant activity. Copyright © 2014 Elsevier Ltd. All rights reserved.

Polymers containing borane or carborane cage compounds and related applications

DOEpatents

Bowen, III, Daniel E; Eastwood, Eric A

2013-04-23

Polymers comprising residues of cage compound monomers having at least one polyalkoxy silyl substituent are provided. The cage compound monomers are selected from borane cage compound monomers comprising at least 7 cage atoms and/or carborane cage compound monomers comprising 7 to 11 cage compound monomers. Such polymers can further comprise one or more reactive matrices and/or co-monomers covalently bound with the cage compound monomer residues. Articles of manufacture comprising such polymers are also disclosed.

Word Syntax of Nominal Compounds: Internal and Aphasiological Evidence from Turkish

ERIC Educational Resources Information Center

Tat, Deniz

2013-01-01

This dissertation is an analysis of two types of nominal compounds in Turkish, primary compounds and synthetic compounds within the framework of Distributed Morphology. A nominal primary compound is formed by two nouns, and its meaning is largely determined by world knowledge. A synthetic compound, on the other hand, is formed by a noun and a…

Formulations for neutralization of chemical and biological toxants

DOEpatents

Tadros, Maher E.; Tucker, Mark D.

2003-05-20

A formulation and method of making that neutralizes the adverse health effects of both chemical and biological compounds, especially chemical warfare (CW) and biological warfare (BW) agents. The formulation of the present invention non-toxic and non-corrosive and can be delivered by a variety of means and in different phases. The formulation provides solubilizing compounds that serve to effectively render the chemical and biological compounds, particularly CW and BW compounds, susceptible to attack and at least one reactive compound that serves to attack (and detoxify or kill) the compound. The at least one reactive compound can be an oxidizing compound, a nucleophilic compound or a mixture of both. The formulation can kill up to 99.99999% of bacterial spores within one hour of exposure.

Therapeutic Phytogenic Compounds for Obesity and Diabetes

PubMed Central

Jung, Hee Soong; Lim, Yun; Kim, Eun-Kyoung

2014-01-01

Natural compounds have been used to develop drugs for many decades. Vast diversities and minimum side effects make natural compounds a good source for drug development. However, the composition and concentrations of natural compounds can vary. Despite this inconsistency, half of the Food and Drug Administration (FDA)-approved pharmaceuticals are natural compounds or their derivatives. Therefore, it is essential to continuously investigate natural compounds as sources of new pharmaceuticals. This review provides comprehensive information and analysis on natural compounds from plants (phytogenic compounds) that may serve as anti-obesity and/or anti-diabetes therapeutics. Our growing understanding and further exploration of the mechanisms of action of the phytogenic compounds may afford opportunities for development of therapeutic interventions in metabolic diseases. PMID:25421245

Dehydrogenation of liquid fuel in microchannel catalytic reactor

DOEpatents

Toseland, Bernard Allen; Pez, Guido Peter; Puri, Pushpinder Singh

2010-08-03

The present invention is an improved process for the storage and delivery of hydrogen by the reversible hydrogenation/dehydrogenation of an organic compound wherein the organic compound is initially in its hydrogenated state. The improvement in the route to generating hydrogen is in the dehydrogenation step and recovery of the dehydrogenated organic compound resides in the following steps: introducing a hydrogenated organic compound to a microchannel reactor incorporating a dehydrogenation catalyst; effecting dehydrogenation of said hydrogenated organic compound under conditions whereby said hydrogenated organic compound is present as a liquid phase; generating a reaction product comprised of a liquid phase dehydrogenated organic compound and gaseous hydrogen; separating the liquid phase dehydrogenated organic compound from gaseous hydrogen; and, recovering the hydrogen and liquid phase dehydrogenated organic compound.

Dehydrogenation of liquid fuel in microchannel catalytic reactor

DOEpatents

Toseland, Bernard Allen [Allentown, PA; Pez, Guido Peter [Allentown, PA; Puri, Pushpinder Singh [Emmaus, PA

2009-02-03

The present invention is an improved process for the storage and delivery of hydrogen by the reversible hydrogenation/dehydrogenation of an organic compound wherein the organic compound is initially in its hydrogenated state. The improvement in the route to generating hydrogen is in the dehydrogenation step and recovery of the dehydrogenated organic compound resides in the following steps: introducing a hydrogenated organic compound to a microchannel reactor incorporating a dehydrogenation catalyst; effecting dehydrogenation of said hydrogenated organic compound under conditions whereby said hydrogenated organic compound is present as a liquid phase; generating a reaction product comprised of a liquid phase dehydrogenated organic compound and gaseous hydrogen; separating the liquid phase dehydrogenated organic compound from gaseous hydrogen; and, recovering the hydrogen and liquid phase dehydrogenated organic compound.

History of sterile compounding in U.S. hospitals: learning from the tragic lessons of the past.

PubMed

Myers, Charles E

2013-08-15

The evolution of sterile compounding in the context of hospital patient care, the evolution of related technology, past incidents of morbidity and mortality associated with preparations compounded in various settings, and efforts over the years to improve compounding practices are reviewed. Tightened United States Pharmacopeial Convention standards (since 2004) for sterile compounding made it difficult for hospitals to achieve all of the sterile compounding necessary for patient care. Shortages of manufactured injections added to the need for compounding. Non-hospital-based compounding pharmacies increased sterile compounding to meet the needs. Gaps in federal and state laws and regulations about compounding pharmacies led to deficiencies in their regulation. Lapses in sterility led to injuries and deaths. Perspectives offered include potential actions, including changes in practitioner education, better surveillance of sterile compounding, regulatory reforms, reexamination of the causes of drug shortages, and the development of new technologies. Over the years, there have been numerous exhortations for voluntary better performance in sterile compounding. In addition, professional leadership has been vigorous and extensive in the form of guidance, publications, education, enforceable standards, and development of various associations and organizations dealing with safe compounding practices. Yet problems continue to occur. We must engage in diligent learning from the injuries and tragedies that have occurred. Assuming that we are already doing all we can to avoid problems would be an abdication of the professional mission of pharmacists. It would be wrong thinking to assume that the recent problems in large-scale compounding pharmacies are the only problems that warrant attention. It is time for a systematic assessment of the nature and the dimensions of the problems in every type of setting where sterile compounding occurs. It also is time for some innovative thinking about ensuring safety in sterile compounding.

Organic compounds in produced waters from coalbed natural gas wells in the Powder River Basin, Wyoming, USA

USGS Publications Warehouse

Orem, W.H.; Tatu, C.A.; Lerch, H.E.; Rice, C.A.; Bartos, T.T.; Bates, A.L.; Tewalt, S.; Corum, M.D.

2007-01-01

The organic composition of produced water samples from coalbed natural gas (CBNG) wells in the Powder River Basin, WY, sampled in 2001 and 2002 are reported as part of a larger study of the potential health and environmental effects of organic compounds derived from coal. The quality of CBNG produced waters is a potential environmental concern and disposal problem for CBNG producers, and no previous studies of organic compounds in CBNG produced water have been published. Organic compounds identified in the produced water samples included: phenols, biphenyls, N-, O-, and S-containing heterocyclic compounds, polycyclic aromatic hydrocarbons (PAHs), aromatic amines, various non-aromatic compounds, and phthalates. Many of the identified organic compounds (phenols, heterocyclic compounds, PAHs) are probably coal-derived. PAHs represented the group of organic compounds most commonly observed. Concentrations of total PAHs ranged up to 23 ??g/L. Concentrations of individual compounds ranged from about 18 to <0.01 ??g/L. Temporal variability of organic compound concentrations was documented, as two wells with relatively high organic compound contents in produced water in 2001 had much lower concentrations in 2002. In many areas, including the PRB, coal strata provide aquifers for drinking water wells. Organic compounds observed in produced water are also likely present in drinking water supplied from wells in the coal. Some of the organic compounds identified in the produced water samples are potentially toxic, but at the levels measured in these samples are unlikely to have acute health effects. The human health effects of low-level, chronic exposure to coal-derived organic compounds in drinking water are currently unknown. Continuing studies will evaluate possible toxic effects from low level, chronic exposure to coal-derived organic compounds in drinking water supplies.

Mutagenic Azo Dyes, Rather Than Flame Retardants, Are the Predominant Brominated Compounds in House Dust.

PubMed

Peng, Hui; Saunders, David M V; Sun, Jianxian; Jones, Paul D; Wong, Chris K C; Liu, Hongling; Giesy, John P

2016-12-06

Characterization of toxicological profiles by use of traditional targeted strategies might underestimate the risk of environmental mixtures. Unbiased identification of prioritized compounds provides a promising strategy for meeting regulatory needs. In this study, untargeted screening of brominated compounds in house dust was conducted using a data-independent precursor isolation and characteristic fragment (DIPIC-Frag) approach, which used data-independent acquisition (DIA) and a chemometric strategy to detect peaks and align precursor ions. A total of 1008 brominated compound peaks were identified in 23 house dust samples. Precursor ions and formulas were identified for 738 (73%) of the brominated compounds. A correlation matrix was used to cluster brominated compounds; three large groups were found for the 140 high-abundance brominated compounds, and only 24 (17%) of these compounds were previously known flame retardants. The predominant class of unknown brominated compounds was predicted to consist of nitrogen-containing compounds. Following further validation by authentic standards, these compounds (56%) were determined to be novel brominated azo dyes. The mutagenicity of one major component was investigated, and mutagenicity was observed at environmentally relevant concentrations. Results of this study demonstrated the existence of numerous unknown brominated compounds in house dust, with mutagenic azo dyes unexpectedly being identified as the predominant compounds.

Functional Group Analysis.

ERIC Educational Resources Information Center

Smith, Walter T., Jr.; Patterson, John M.

1984-01-01

Literature on analytical methods related to the functional groups of 17 chemical compounds is reviewed. These compounds include acids, acid azides, alcohols, aldehydes, ketones, amino acids, aromatic hydrocarbons, carbodiimides, carbohydrates, ethers, nitro compounds, nitrosamines, organometallic compounds, peroxides, phenols, silicon compounds,…

Applying Quality by Design Concepts to Pharmacy Compounding.

PubMed

Timko, Robert J

2015-01-01

Compounding of medications is an important part of the practice of the pharmacy profession. Because compounded medications do not have U.S. Food and Drug Administration approval, a pharmacist has the responsibility to ensure that compounded medications are of suitable quality, safety, and efficacy. The Federal Government and numerous states have updated their laws and regulations regarding pharmacy compounding as a result of recent quality issues. Compounding pharmacists are expected to follow good preparation prodecures in their compounding practices in much the same way pharmaceutical manufacturers are required to follow Current Good Manufacturing Procedures as detailed in the United States Code of Federal Regulations. Application of Quality by Design concepts to the preparation process for a compounded medication can help in understanding the potential pitfalls and the means to mitigate their impact. The goal is to build quality into the compounding process to ensure that the resultant compounded prescription meets the human or animal patients' requirements.

Chemistry WebBook

National Institute of Standards and Technology Data Gateway

SRD 69 NIST Chemistry WebBook (Web, free access)   The NIST Chemistry WebBook contains: Thermochemical data for over 7000 organic and small inorganic compounds; thermochemistry data for over 8000 reactions; IR spectra for over 16,000 compounds; mass spectra for over 33,000 compounds; UV/Vis spectra for over 1600 compounds; electronic and vibrational spectra for over 5000 compounds; constants of diatomic molecules(spectroscopic data) for over 600 compounds; ion energetics data for over 16,000 compounds; thermophysical property data for 74 fluids.

The nature of compounds: a psychocentric perspective.

PubMed

Libben, Gary

2014-01-01

Although compound words often seem to be words that themselves contain words, this paper argues that this is not the case for the vast majority of lexicalized compounds. Rather, it is claimed that as a result of acts of lexical processing, the constituents of compound words develop into new lexical representations. These representations are bound to specific morphological roles and positions (e.g., head, modifier) within a compound word. The development of these positionally bound compound constituents creates a rich network of lexical knowledge that facilitates compound processing and also creates some of the well-documented patterns in the psycholinguistic and neurolinguistic study of compounding.

Veterinary Compounding: Regulation, Challenges, and Resources

PubMed Central

Davidson, Gigi

2017-01-01

The spectrum of therapeutic need in veterinary medicine is large, and the availability of approved drug products for all veterinary species and indications is relatively small. For this reason, extemporaneous preparation, or compounding, of drugs is commonly employed to provide veterinary medical therapies. The scope of veterinary compounding is broad and focused primarily on meeting the therapeutic needs of companion animals and not food-producing animals in order to avoid human exposure to drug residues. As beneficial as compounded medical therapies may be to animal patients, these therapies are not without risks, and serious adverse events may occur from poor quality compounds or excipients that are uniquely toxic when administered to a given species. Other challenges in extemporaneous compounding for animals include significant regulatory variation across the global veterinary community, a relative lack of validated compounding formulas for use in animals, and poor adherence by compounders to established compounding standards. The information presented in this article is intended to provide an overview of the current landscape of compounding for animals; a discussion on associated benefits, risks, and challenges; and resources to aid compounders in preparing animal compounds of the highest possible quality. PMID:28075379

Influence of mastication rate on dynamic flavour release analysed by combined model mouth/proton transfer reaction-mass spectrometry

NASA Astrophysics Data System (ADS)

van Ruth, Saskia M.; Buhr, Katja

2004-12-01

The influence of mastication rate on the dynamic release of seven volatile flavour compounds from sunflower oil was evaluated by combined model mouth/proton transfer reaction-mass spectrometry (PTR-MS). Air/oil partition coefficients were measured by static headspace gas chromatography. The dynamic release of the seven volatile flavour compounds from sunflower oil was significantly affected by the compounds' hydrophobicity and the mastication rate employed in the model mouth. The more hydrophobic compounds were released at a higher rate than their hydrophilic counterparts. Increase in mastication rate increased the maximum concentration measured by 36% on average, and the time to reach this maximum by 35% on average. Mastication affected particularly the release of the hydrophilic compounds. The maximum concentration of the compounds correlated significantly with the compounds' air/oil partition coefficients. The initial release rates over the first 15 s were affected by the type of compound, but not by the mastication rate. During the course of release, the proportions of the hydrophilic compounds to the overall flavour mixture in air decreased. The contribution of the hydrophobic compounds increased. Higher mastication rates, however, increased the proportions of the hydrophilic compounds and decreased those of the hydrophobic compounds.

Surface-water-quality assessment of the Yakima River basin, Washington; distribution of pesticides and other organic compounds in water, sediment, and aquatic biota, 1987-91; with a section on dissolved organic carbon in the Yakima River basin

USGS Publications Warehouse

Rinella, Joseph F.; McKenzie, Stuart W.; Crawford, J. Kent; Foreman, William T.; Fuhrer, Gregory J.; Morace, Jennifer L.; Aiken, George R.

1999-01-01

During 1987-91, chemical data were collected for pesticides and other organic compounds in surface water, streambed sediment, suspended sediment, agricultural soil, and aquatic biota to determine the occurrence, distribution, transport, and fate of organic compounds in the Yakima River basin in Washington. The report describes the chemical and physical properties of the compounds most frequently detected in the water column; organochlorine compounds including DDT, organophosphorus compounds, thiocarbamate and sulfite compounds, acetamide and triazine compounds, and chlorophenoxy-acetic acid and benzoic compounds. Concentrations are evaluated relative to chronic-toxicity water quality criteria and guidelines for the protection of human health and freshwater aquatic life.

Phenethyl ester and amide of Ferulic Acids: Synthesis and bioactivity against P388 Leukemia Murine Cells

NASA Astrophysics Data System (ADS)

Firdaus; Soekamto, N. H.; Seniwati; Islam, M. F.; Sultan

2018-03-01

Bioactivity of a compound is closely related to the molecular structure of the compound concerned, its strength being the quantitative relation of the strength of the activity of the group it possesses. The combining of moieties of the active compounds will produce more active compounds. Most phenolic compounds as well as compounds containing moiety phenethyl groups have potential activity as anticancer. Combining phenolic groups and phenethyl groups in a compound will result in compounds having strong anticancer bioactivity. This study aims to combine the feruloyl and phenethyl groups to form esters and amides by synthesize of phenethyl trans-3-(4-hydroxy-3-methoxyphenyl)acrylate (5) and trans-3-(4- hydroxy-3-methoxyphenyl)-N-phenethylacrylamide (6) from ferulic acid with phenethyl alcohol and phenethylamine, and to study their bioactivity as anticancer. The synthesis of both compounds was conducted via indirect reaction, including acetylation, chlorination, esterfication/amidation, and deacetylation. Structures of products were characterized by FTIR and NMR data, and their bioactivity assay of the compounds against P388 Leukemia Murine Cells was conducted by an MTT method. Results showed that the compound 5 was obtained as a yellow gel with the IC50 of 10.79 μg/mL (36.21 μΜ), and the compound 6 was a yellowish solid with a melting point of 118-120°C and the IC50 of 29.14 μg/mL (97.79 μΜ). These compounds were more active than the analog compounds.

Encapsulation of bioactive compound from extracted jasmine flower using β-Cyclodextrin via electrospray

NASA Astrophysics Data System (ADS)

Rahmam., S.; Naim., M. N.; Ng., E.; Mokhtar, M. Nn; Abu Bakar, N. F.

2016-06-01

The ability of electrospray to encapsulate the bioactive compound extracted from Jasmine flower with β-Cyclodextrion (β-CD) without any thermal-assisted processing was demonstrated in this study. The extraction of Jasmine compound were conducted using sonicator at 70 000 Hz, for 10 minutes and followed by mixing of the filtered compound with β-CD. Then, the mixture was electrosprayed under a stable Taylor cone jet mode at the voltage of 4 - 5 kV, with flow rate of 0.2 ml/hour. The aluminum substrate that used for collecting the deposit was placed at 30 cm from the needle's tip to allow the occurrence of evaporation and droplet fission until the droplet transform to solid particles. Characteristics of solidified bioactive compound from Jasmine flower (non-encapsulated compound) and solidified bioactive compound with β-CD (encapsulated compound) were studied in this work. From SEM images, it can be observed that the particles size distribution of encapsulated compound deposits have better deposition array and did not aggregate with each other compared to the non-encapsulated compound. FE-SEM images of encapsulated compound deposits indicate more solid crystal looks while non-encapsulated compound was obtained in the porous form. The electrospray process in this work has successfully encapsulated the Jasmine compound with β-CD without any thermal-assisted process. The encapsulation occurrence was determined using FTIR analysis. Identical peaks that referred to the β-CD were found on the encapsulated compound demonstrated that most deposits were encapsulated with β-CD.

Compound C induces protective autophagy in human cholangiocarcinoma cells via Akt/mTOR-independent pathway.

PubMed

Zhao, Xiaofang; Luo, Guosong; Cheng, Ying; Yu, Wenjing; Chen, Run; Xiao, Bin; Xiang, Yuancai; Feng, Chunhong; Fu, Wenguang; Duan, Chunyan; Yao, Fuli; Xia, Xianming; Tao, Qinghua; Wei, Mei; Dai, Rongyang

2018-07-01

Compound C, a well-known inhibitor of AMP-activated protein kinase (AMPK), has been reported to exert antitumor activities in some types of cells. Whether compound C can exert antitumor effects in human cholangiocarcinoma (CCA) remains unknown. Here, we demonstrated that compound C is a potent inducer of cell death and autophagy in human CCA cells. Autophagy inhibitors increased the cytotoxicity of compound C towards human CCA cells, as confirmed by increased LDH release, and PARP cleavage. It is notable that compound C treatment increased phosphorylated Akt, sustained high levels of phosphorylated p70S6K, and decreased mTOR regulated p-ULK1 (ser757). Based on the data that blocking PI3K/Akt or mTOR had no apparent influence on autophagic response, we suggest that compound C induces autophagy independent of Akt/mTOR signaling in human CCA cells. Further study demonstrated that compound C inhibited the phosphorylation of JNK and its target c-Jun. Blocking JNK by SP600125 or siRNA suppressed autophagy induction upon compound C treatment. Moreover, compound C induced p38 MAPK activation, and its inhibition promoted autophagy induction via JNK activation. In addition, compound C induced p53 expression, and its inhibition attenuated compound C-induced autophagic response. Thus, compound C triggers autophagy, at least in part, via the JNK and p53 pathways in human CCA cells. In conclusion, suppresses autophagy could increase compound C sensitivity in human CCA. © 2018 Wiley Periodicals, Inc.

Characterization of ToxCast Phase II compounds disruption of ...

EPA Pesticide Factsheets

The development of multi-well microelectrode array (mwMEA) systems has increased in vitro screening throughput making them an effective method to screen and prioritize large sets of compounds for potential neurotoxicity. In the present experiments, a multiplexed approach was used to determine compound effects on both neural function and cell health in primary cortical networks grown on mwMEA plates following exposure to ~1100 compounds from EPA’s Phase II ToxCast libraries. On DIV 13, baseline activity (40 min) was recorded prior to exposure to each compound at 40 µM. DMSO and the GABAA antagonist bicuculline (BIC) were included as controls on each mwMEA plate. Changes in spontaneous network activity (mean firing rate; MFR) and cell viability (lactate dehydrogenase; LDH and CellTiter Blue; CTB) were assessed within the same well following compound exposure. Activity calls (“hits”) were established using the 90th and 20th percentiles of the compound-induced change in MFR (medians of triplicates) across all tested compounds; compounds above (top 10% of compounds increasing MFR), and below (bottom 20% of compounds decreasing MFR) these thresholds, respectively were considered hits. MFR was altered beyond one of these thresholds by 322 compounds. Four compound categories accounted for 66% of the hits, including: insecticides (e.g. abamectin, lindane, prallethrin), pharmaceuticals (e.g. haloperidol, reserpine), fungicides (e.g. hexaconazole, fenamidone), and h

Combination of cheminformatics and bioinformatics to explore the chemical basis of the rhizomes and aerial parts of Dioscorea nipponica Makino.

PubMed

Li, Xu-Zhao; Zhang, Shuai-Nan; Yang, Xu-Yan

2017-12-01

This study was aimed to explore the chemical basis of the rhizomes and aerial parts of Dioscorea nipponica Makino (DN). The pharmacokinetic profiles of the compounds from DN were calculated via ACD/I-Lab and PreADMET program. Their potential therapeutic and toxicity targets were screened through the DrugBank's or T3DB's ChemQuery structure search. Eleven of 48 compounds in the rhizomes and over half of the compounds in the aerial parts had moderate or good human oral bioavailability. Twenty-three of 48 compounds in the rhizomes and 40/43 compounds from the aerial parts had moderate or good permeability to intestinal cells. Forty-three of 48 compounds from the rhizomes and 18/43 compounds in the aerial parts bound weakly to the plasma proteins. Eleven of 48 compounds in the rhizomes and 36/43 compounds of the aerial parts might pass across the blood-brain barrier. Forty-three 48 compounds in the rhizomes and 18/43 compounds from the aerial parts showed low renal excretion ability. The compounds in the rhizomes possessed 391 potential therapeutic targets and 216 potential toxicity targets. Additionally, the compounds from the aerial parts possessed 101 potential therapeutic targets and 183 potential toxicity targets. These findings indicated that combination of cheminformatics and bioinformatics may facilitate achieving the objectives of this study. © 2017 Royal Pharmaceutical Society.

Competition between the compound and the pre-compound emission processes in α-induced reactions at near astrophysical energy to well above it

NASA Astrophysics Data System (ADS)

Sharma, Manoj Kumar; Sharma, Vijay Raj; Yadav, Abhiskek; Singh, Pushpendra P.; Singh, B. P.; Prasad, R.

2016-04-01

The study of pre-compound emission in α-induced reactions, particularly at the low incident energies, is of considerable interest as the pre-compound emission is more likely to occur at higher energies. With a view to study the competition between the compound and the pre-compound emission processes in α-induced reactions at different energies and with different targets, a systematics for neutron emission channels in targets 51V, 55Mn, 93Nb, 121, 123Sb and 141Pr at energy ranging from astrophysical interest to well above it, has been developed. The off-line γ-ray-spectrometry based activation technique has been adopted to measure the excitation functions. The experimental excitation functions have been analysed within the framework of the compound nucleus mechanism based on the Weisskopf-Ewing model and the pre-compound emission calculations based on the geometry dependent hybrid model. The analysis of the data shows that experimental excitation functions could be reproduced only when the pre-compound emission, simulated theoretically, is taken into account. The strength of pre-compound emission process for each system has been obtained by deducing the pre-compound fraction. Analysis of data indicates that in α-induced reactions, the pre-compound emission process plays an important role, particularly at the low incident energies, where the pure compound nucleus process is likely to dominate.

Method for halogenating or radiohalogenating a chemical compound

DOEpatents

Kabalka, George W.

2006-05-09

A method for obtaining a halogenated organic compound, whereby an organotrifluoroborate compound is reacted with a halide ion in the presence of an oxidizing agent to produce the corresponding halogenated organic compound. The method may be used for producing radiohalogenated organic compounds.

Ultrabright fluorescent OLEDS using triplet sinks

DOEpatents

Zhang, Yifan; Forrest, Stephen R; Thompson, Mark

2013-06-04

A first device is provided. The first device further comprises an organic light emitting device. The organic light emitting device further comprises an anode, a cathode, and an emissive layer disposed between the anode and the cathode. The emissive layer further comprises an organic host compound, an organic emitting compound capable of fluorescent emission at room temperature, and an organic dopant compound. The triplet energy of the dopant compound is lower than the triplet energy of the host compound. The dopant compound does not strongly absorb the fluorescent emission of the emitting compound.

Investigation on modes of toxic action to rats based on aliphatic and aromatic compounds and comparison with fish toxicity based on exposure routes.

PubMed

He, Jia; Li, Jin J; Wen, Yang; Tai, Hong W; Yu, Yang; Qin, Wei C; Su, Li M; Zhao, Yuan H

2015-06-01

The modes of toxic action (MOAs) play an important role in the assessment of the ecotoxicity of organic pollutants. However, few studies have been reported on the MOAs in rat toxicity. In this paper, the toxic contributions of functional groups in 1255 aromatic compounds were calculated from regression and were then compared with the toxic contributions in aliphatic compounds. The results show that some functional groups have same toxic contributions both in aromatic and aliphatic compounds, but some have not. To investigate the MOAs in rat toxicity, the distribution of toxic ratio (TR) was examined for well-known baseline and less inert compounds and thresholds of log TR=0.3 and 0.5 were used to classify baseline, less inert and reactive compounds. The results showed that some compounds identified as baseline compounds in fish toxicity were also classified as baseline compounds in rat toxicity. Except for phenols and anilines which were identified as less inert compounds in fish toxicity, aromatic compounds with functional groups such as ether, nitrile, nitrophenol, isocyanatoe and chloro were identified as less inert chemicals in rat toxicity. Reactive compounds identified in fish toxicity exhibit greater toxicity to rats. These compounds can undergo nucleophilic substitution, acylation and Schiff base formation with biological macromolecules. The critical body residues (CBRs) calculated from absorption and bioconcentration show that log 1/CBRs in rat toxicity are not equal to that in fish for some compounds. It suggests that the exposure route can affect the identification of MOAs between these two species for these compounds. Copyright © 2015 Elsevier Ltd. All rights reserved.

Potential Compounds for Oral Cancer Treatment: Resveratrol, Nimbolide, Lovastatin, Bortezomib, Vorinostat, Berberine, Pterostilbene, Deguelin, Andrographolide, and Colchicine

PubMed Central

Bundela, Saurabh; Sharma, Anjana; Bisen, Prakash S.

2015-01-01

Oral cancer is one of the main causes of cancer-related deaths in South-Asian countries. There are very limited treatment options available for oral cancer. Research endeavors focused on discovery and development of novel therapies for oral cancer, is necessary to control the ever rising oral cancer related mortalities. We mined the large pool of compounds from the publicly available compound databases, to identify potential therapeutic compounds for oral cancer. Over 84 million compounds were screened for the possible anti-cancer activity by custom build SVM classifier. The molecular targets of the predicted anti-cancer compounds were mined from reliable sources like experimental bioassays studies associated with the compound, and from protein-compound interaction databases. Therapeutic compounds from DrugBank, and a list of natural anti-cancer compounds derived from literature mining of published studies, were used for building partial least squares regression model. The regression model thus built, was used for the estimation of oral cancer specific weights based on the molecular targets. These weights were used to compute scores for screening the predicted anti-cancer compounds for their potential to treat oral cancer. The list of potential compounds was annotated with corresponding physicochemical properties, cancer specific bioactivity evidences, and literature evidences. In all, 288 compounds with the potential to treat oral cancer were identified in the current study. The majority of the compounds in this list are natural products, which are well-tolerated and have minimal side-effects compared to the synthetic counterparts. Some of the potential therapeutic compounds identified in the current study are resveratrol, nimbolide, lovastatin, bortezomib, vorinostat, berberine, pterostilbene, deguelin, andrographolide, and colchicine. PMID:26536350

Drugs as habitable planets in the space of dark chemical matter.

PubMed

Siramshetty, Vishal B; Preissner, Robert

2018-03-01

A recent study demonstrated antifungal activity of dark chemical matter (DCM) compounds that were otherwise inactive in more than 100 HTS assays. These compounds were proposed to possess unique activity and 'clean' safety profiles. Here, we present an outlook of the promiscuity and safety of these compounds by retrospectively comparing their chemical and biological spaces with those of drugs. Significant amounts of marketed drugs (16%), withdrawn drugs (16.5%) and natural compounds (3.5%) share structural identity with DCM. Compound promiscuity assessment indicates that dark matter compounds could potentially interact with multiple biological targets. Further, thousands of DCM compounds showed presence of frequent-hitting pan-assay interference compound (PAINS) substructures. In light of these observations, filtering these compounds from screening libraries can be an irrevocable loss. Copyright © 2017 Elsevier Ltd. All rights reserved.

The Mu.Ta.Lig. Chemotheca: A community-populated molecular database for multi-target ligands identification and compound-repurposing

NASA Astrophysics Data System (ADS)

Ortuso, Francesco; Bagetta, Donatella; Maruca, Annalisa; Talarico, Carmine; Bolognesi, Maria L.; Haider, Norbert; Borges, Fernanda; Bryant, Sharon; Langer, Thierry; Senderowitz, Hanoch; Alcaro, Stefano

2018-04-01

Abstract For every lead compound developed in medicinal chemistry research, numerous other inactive or less active candidates are synthetized/isolated and tested. The majority of these compounds will not be selected for further development due to a sub-optimal pharmacological profile. However, some poorly active or even inactive compounds could live a second life if tested against other targets. Thus, new therapeutic opportunities could emerge and synergistic activities could be identified and exploited for existing compounds by sharing information between researchers who are working on different targets. The Mu.Ta.Lig (Multi-Target Ligand) Chemotheca database aims to offer such opportunities by facilitating information exchange among researchers worldwide. After a preliminary registration, users can (a) virtually upload structures and activity data for their compounds with corresponding, and eventually known activity data, and (b) search for other available compounds uploaded by the users community. Each piece of information about given compounds is owned by the user who initially uploaded it and multiple ownership is possible (occurs if different users uploaded the same compounds or information pertaining to the same compounds). A web-based graphical user interface has been developed to assist compound uploading, compounds searching and data retrieval. Physico-chemical and ADME properties as well as substructure-based PAINS evaluations are computed on the fly for each uploaded compound. Samples of compounds that match a set of search criteria and additional data on these compounds could be requested directly from their owners with no mediation by the Mu.Ta.Lig Chemotheca team. Guest access provides a simplified search interface to retrieve only basic information such as compound IDs and related 2D or 3D chemical structures. Moreover, some compounds can be hidden from Guest users according to an owner’s decision. In contrast, registered users have full access to all of the Chemotheca data including the permission to upload new compounds and/or update experimental/theoretical data (e.g., activities against new targets tested) related to already stored compounds. In order to facilitate scientific collaborations, all available data are connected to the corresponding owner’s email address (available for registered users only). The Chemotheca web site is accessible at http://chemotheca.unicz.it.

The Mu.Ta.Lig. Chemotheca: A Community-Populated Molecular Database for Multi-Target Ligands Identification and Compound-Repurposing.

PubMed

Ortuso, Francesco; Bagetta, Donatella; Maruca, Annalisa; Talarico, Carmine; Bolognesi, Maria L; Haider, Norbert; Borges, Fernanda; Bryant, Sharon; Langer, Thierry; Senderowitz, Hanoch; Alcaro, Stefano

2018-01-01

For every lead compound developed in medicinal chemistry research, numerous other inactive or less active candidates are synthetized/isolated and tested. The majority of these compounds will not be selected for further development due to a sub-optimal pharmacological profile. However, some poorly active or even inactive compounds could live a second life if tested against other targets. Thus, new therapeutic opportunities could emerge and synergistic activities could be identified and exploited for existing compounds by sharing information between researchers who are working on different targets. The Mu.Ta.Lig (Multi-Target Ligand) Chemotheca database aims to offer such opportunities by facilitating information exchange among researchers worldwide. After a preliminary registration, users can (a) virtually upload structures and activity data for their compounds with corresponding, and eventually known activity data, and (b) search for other available compounds uploaded by the users community. Each piece of information about given compounds is owned by the user who initially uploaded it and multiple ownership is possible (this occurs if different users uploaded the same compounds or information pertaining to the same compounds). A web-based graphical user interface has been developed to assist compound uploading, compounds searching and data retrieval. Physico-chemical and ADME properties as well as substructure-based PAINS evaluations are computed on the fly for each uploaded compound. Samples of compounds that match a set of search criteria and additional data on these compounds could be requested directly from their owners with no mediation by the Mu.Ta.Lig Chemotheca team. Guest access provides a simplified search interface to retrieve only basic information such as compound IDs and related 2D or 3D chemical structures. Moreover, some compounds can be hidden to Guest users according to an owner's decision. In contrast, registered users have full access to all of the Chemotheca data including the permission to upload new compounds and/or update experimental/theoretical data (e.g., activities against new targets tested) related to already stored compounds. In order to facilitate scientific collaborations, all available data are connected to the corresponding owner's email address (available for registered users only). The Chemotheca web site is accessible at http://chemotheca.unicz.it.

Discovery of Novel Anti-prion Compounds Using In Silico and In Vitro Approaches

PubMed Central

Hyeon, Jae Wook; Choi, Jiwon; Kim, Su Yeon; Govindaraj, Rajiv Gandhi; Jam Hwang, Kyu; Lee, Yeong Seon; An, Seong Soo A.; Lee, Myung Koo; Joung, Jong Young; No, Kyoung Tai; Lee, Jeongmin

2015-01-01

Prion diseases are associated with the conformational conversion of the physiological form of cellular prion protein (PrPC) to the pathogenic form, PrPSc. Compounds that inhibit this process by blocking conversion to the PrPSc could provide useful anti-prion therapies. However, no suitable drugs have been identified to date. To identify novel anti-prion compounds, we developed a combined structure- and ligand-based virtual screening system in silico. Virtual screening of a 700,000-compound database, followed by cluster analysis, identified 37 compounds with strong interactions with essential hotspot PrP residues identified in a previous study of PrPC interaction with a known anti-prion compound (GN8). These compounds were tested in vitro using a multimer detection system, cell-based assays, and surface plasmon resonance. Some compounds effectively reduced PrPSc levels and one of these compounds also showed a high binding affinity for PrPC. These results provide a promising starting point for the development of anti-prion compounds. PMID:26449325

High-Temperature Syntheses of New, Thermally-Stable Chemical Compounds.

DTIC Science & Technology

SYNTHESIS(CHEMISTRY), HEAT RESISTANT PLASTICS, NITRILES, FLUORINE COMPOUNDS, COMPLEX COMPOUNDS, NITROGEN, SULFIDES, ORGANOMETALLIC COMPOUNDS, ORGANOBORANES, BORIDES, SPINEL, CARBIDES, NITRIDES, SILICIDES .

Response of Bioluminescent Bacteria to Alkyltin Compounds.

DTIC Science & Technology

1987-12-01

found in the butyltiri series of compounds; tributyltin was (’Stimes more toxic than dibutyltin and (- 50 times more toxic than (mono)butyltin. When...correlations between compounds, tributyltin was -35 tine more Kicrotxit and fish bLoessays for pure toxic than dibutyltin end -750 times More compounds and...the compounds as a decrease in toxicity (5) tributyltin compounds ea -150 tines more and a method to study synergistic andtoxic than trinethyltia

Identification and quantification of volatile organic compounds using systematic single-ion chromatograms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tsuchiya, Yoshio; Kanabus-Kaminska, J.M.

1996-12-31

In order to determine the background level of volatile organic compounds (VOCs) in Canadian indoor air, a method of identification and quantification at a level of 0.3 {micro}g/m{sup 3} using systematic single-ion chromatograms (SICs) has been developed. The compounds selected for measurement included several halogenated compounds, oxygen compounds, terpenes, and C8 to C16 n-alkanes. Air samples were taken in 3-layered sorbent tubes and trapped compounds were thermally desorbed into the helium stream of a gas chromatograph/mass spectrometer (GC/MS) analytical system. Total quantities of volatile organic compounds (TVOCs) were measured using a flame ionization detector (FID). Individual compounds were analyzed bymore » a GC/MS. For the identification of compounds in the main stream GC effluent, both the specific GC retention and mass spectra were used. About 50 selected SICs were routinely extracted from a total ion chromatogram (TIC) to detect and quantify compounds. For each compound, a single representative ion was selected. The specific retention was calculated from the elution time on the SIC. For quantification, ion counts under a peak in the SIC were measured. The single-ion MS response factor for some of the compounds was experimentally determined using a dynamic reference procedure.« less

Analysis and Identification of Aptamer-Compound Interactions with a Maximum Relevance Minimum Redundancy and Nearest Neighbor Algorithm

PubMed Central

Wang, ShaoPeng; Zhang, Yu-Hang; Lu, Jing; Cui, Weiren; Hu, Jerry; Cai, Yu-Dong

2016-01-01

The development of biochemistry and molecular biology has revealed an increasingly important role of compounds in several biological processes. Like the aptamer-protein interaction, aptamer-compound interaction attracts increasing attention. However, it is time-consuming to select proper aptamers against compounds using traditional methods, such as exponential enrichment. Thus, there is an urgent need to design effective computational methods for searching effective aptamers against compounds. This study attempted to extract important features for aptamer-compound interactions using feature selection methods, such as Maximum Relevance Minimum Redundancy, as well as incremental feature selection. Each aptamer-compound pair was represented by properties derived from the aptamer and compound, including frequencies of single nucleotides and dinucleotides for the aptamer, as well as the constitutional, electrostatic, quantum-chemical, and space conformational descriptors of the compounds. As a result, some important features were obtained. To confirm the importance of the obtained features, we further discussed the associations between them and aptamer-compound interactions. Simultaneously, an optimal prediction model based on the nearest neighbor algorithm was built to identify aptamer-compound interactions, which has the potential to be a useful tool for the identification of novel aptamer-compound interactions. The program is available upon the request. PMID:26955638

Pharmacological Evaluation and Preparation of Nonsteroidal Anti-Inflammatory Drugs Containing an N-Acyl Hydrazone Subunit

PubMed Central

de Melo, Thais Regina Ferreira; Chelucci, Rafael Consolin; Pires, Maria Elisa Lopes; Dutra, Luiz Antonio; Barbieri, Karina Pereira; Bosquesi, Priscila Longhin; Trossini, Gustavo Henrique Goulart; Chung, Man Chin; dos Santos, Jean Leandro

2014-01-01

A series of anti-inflammatory derivatives containing an N-acyl hydrazone subunit (4a–e) were synthesized and characterized. Docking studies were performed that suggest that compounds 4a–e bind to cyclooxygenase (COX)-1 and COX-2 isoforms, but with higher affinity for COX-2. The compounds display similar anti-inflammatory activities in vivo, although compound 4c is the most effective compound for inhibiting rat paw edema, with a reduction in the extent of inflammation of 35.9% and 52.8% at 2 and 4 h, respectively. The anti-inflammatory activity of N-acyl hydrazone derivatives was inferior to their respective parent drugs, except for compound 4c after 5 h. Ulcerogenic studies revealed that compounds 4a–e are less gastrotoxic than the respective parent drug. Compounds 4b–e demonstrated mucosal damage comparable to celecoxib. The in vivo analgesic activities of the compounds are higher than the respective parent drug for compounds 4a–b and 4d–e. Compound 4a was more active than dipyrone in reducing acetic-acid-induced abdominal constrictions. Our results indicate that compounds 4a–e are anti-inflammatory and analgesic compounds with reduced gastrotoxicity compared to their respective parent non-steroidal anti-inflammatory drugs. PMID:24714090

Analysis and Identification of Aptamer-Compound Interactions with a Maximum Relevance Minimum Redundancy and Nearest Neighbor Algorithm.

PubMed

Wang, ShaoPeng; Zhang, Yu-Hang; Lu, Jing; Cui, Weiren; Hu, Jerry; Cai, Yu-Dong

2016-01-01

The development of biochemistry and molecular biology has revealed an increasingly important role of compounds in several biological processes. Like the aptamer-protein interaction, aptamer-compound interaction attracts increasing attention. However, it is time-consuming to select proper aptamers against compounds using traditional methods, such as exponential enrichment. Thus, there is an urgent need to design effective computational methods for searching effective aptamers against compounds. This study attempted to extract important features for aptamer-compound interactions using feature selection methods, such as Maximum Relevance Minimum Redundancy, as well as incremental feature selection. Each aptamer-compound pair was represented by properties derived from the aptamer and compound, including frequencies of single nucleotides and dinucleotides for the aptamer, as well as the constitutional, electrostatic, quantum-chemical, and space conformational descriptors of the compounds. As a result, some important features were obtained. To confirm the importance of the obtained features, we further discussed the associations between them and aptamer-compound interactions. Simultaneously, an optimal prediction model based on the nearest neighbor algorithm was built to identify aptamer-compound interactions, which has the potential to be a useful tool for the identification of novel aptamer-compound interactions. The program is available upon the request.

Monomers, polymers and articles containing the same from sugar derived compounds

DOEpatents

Gallagher, James; Reineke, Theresa; Hillmyer, Marc A.

2016-11-29

Disclosed herein are monomers formed by reacting a sugar derived compound(s) comprising a lactone and two hydroxyls with a compound(s) comprising an isocyanate and an acrylate or methacrylate. Polymers formed from such monomers, and articles formed from the polymers are also disclosed.

MANUFACTURING METHODS FOR PHASE SHIFTERS.

DTIC Science & Technology

MANUFACTURING), (*PHASE SHIFT CIRCUITS, FERRITES, GARNET , DIGITAL SYSTEMS, X BAND, C BAND, S BAND, RADAR EQUIPMENT, MAGNETIC MATERIALS, YTTRIUM COMPOUNDS, GADOLINIUM COMPOUNDS, ALUMINUM COMPOUNDS, IRON COMPOUNDS, OXIDES.

Compound Nouns and Category Structure in Young Children.

ERIC Educational Resources Information Center

Clark, Eve V.; And Others

1985-01-01

In two experiments 96 children and eight adults were tested for comprehension of the modifier-head relation in compounds such as apple-knife or were asked to label objects with compounds. Results show that by age three children reliably interpret novel compounds and made use of novel compounds to subcategorize. (RH)

Compounding in Ukraine.

PubMed

Zdoryk, Oleksandr A; Georgiyants, Victoriya A; Gryzodub, Oleksandr I; Schnatz, Rick

2013-01-01

Pharmaceutical compounding in modern Ukraine has a rich history and goes back to ancient times. Today in the Ukraine, there is a revival of compounding practice, the opening of private compounding pharmacies, updating of legislative framework and requirements of the State Pharmacopeia of Ukraine for compounding preparations, and the introduction of Good Pharmaceutical Practice.

Analytic Methods Used in Quality Control in a Compounding Pharmacy.

PubMed

Allen, Loyd V

2017-01-01

Analytical testing will no doubt become a more important part of pharmaceutical compounding as the public and regulatory agencies demand increasing documentation of the quality of compounded preparations. Compounding pharmacists must decide what types of testing and what amount of testing to include in their quality-control programs, and whether testing should be done in-house or outsourced. Like pharmaceutical compounding, analytical testing should be performed only by those who are appropriately trained and qualified. This article discusses the analytical methods that are used in quality control in a compounding pharmacy. Copyright© by International Journal of Pharmaceutical Compounding, Inc.

Fig volatile compounds--a first comparative study.

PubMed

Grison-Pigé, Laure; Hossaert-McKey, Martine; Greeff, Jaco M; Bessière, Jean-Marie

2002-09-01

We analysed the compounds of volatile blends released by receptive figs of twenty Ficus species to attract their specific pollinating wasps. In all, 99 different compounds were identified. The compounds are mainly terpenoids, aliphatic compounds and products from the shikimic acid pathway. In each species blend, there are few major compounds, which are generally common among floral fragrances. Most species blends also include rare compounds, but generally their proportion in the blend is low. A possible basis for species-specificity of Ficus-wasp interactions is discussed in relation to the patterns of volatiles found in this interspecies comparison. Copyright 2002 Elsevier Science Ltd.

Phytochemical Investigations of Three Rhodocodon (Hyacinthaceae Sensu APG II) Species.

PubMed

Schwikkard, Sianne; Alqahtani, Alaa; Knirsch, Walter; Wetschnig, Wolfgang; Jaksevicius, Andrius; Opara, Elizabeth I; Langat, Moses K; Andriantiana, Jackie L; Mulholland, Dulcie A

2017-01-27

The genus Rhodocodon (Hyacinthaceae sensu APG II) is endemic to Madagascar, and its phytochemistry has not been described previously. The phytochemistry of three species in this genus has been investigated, and eight compounds, including three bufadienolides (compounds 1, 4, and 5), a norlignan (2), and four homoisoflavonoids (compounds 3 and 6-8), have been isolated and identified. Compounds 1-3 and 6-8 have not been described previously. The COX-2 inhibitory activity of compound 6 and compound 7 acetate (compound 7A) was investigated on isolated colorectal cancer cells. Compounds 6 and 7A inhibited COX-2 by 10% and 8%, respectively, at a concentration of 12.5 μM compared to 12% for 1 mM aspirin (the positive control).

Chemical vapor deposition of group IIIB metals

DOEpatents

Erbil, A.

1989-11-21

Coatings of Group IIIB metals and compounds thereof are formed by chemical vapor deposition, in which a heat decomposable organometallic compound of the formula given in the patent where M is a Group IIIB metal, such as lanthanum or yttrium and R is a lower alkyl or alkenyl radical containing from 2 to about 6 carbon atoms, with a heated substrate which is above the decomposition temperature of the organometallic compound. The pure metal is obtained when the compound of the formula 1 is the sole heat decomposable compound present and deposition is carried out under nonoxidizing conditions. Intermetallic compounds such as lanthanum telluride can be deposited from a lanthanum compound of formula 1 and a heat decomposable tellurium compound under nonoxidizing conditions.

Chemical vapor deposition of group IIIB metals

DOEpatents

Erbil, Ahmet

1989-01-01

Coatings of Group IIIB metals and compounds thereof are formed by chemical vapor deposition, in which a heat decomposable organometallic compound of the formula (I) ##STR1## where M is a Group IIIB metal, such as lanthanum or yttrium and R is a lower alkyl or alkenyl radical containing from 2 to about 6 carbon atoms, with a heated substrate which is above the decomposition temperature of the organometallic compound. The pure metal is obtained when the compound of the formula I is the sole heat decomposable compound present and deposition is carried out under nonoxidizing conditions. Intermetallic compounds such as lanthanum telluride can be deposited from a lanthanum compound of formula I and a heat decomposable tellurium compound under nonoxidizing conditions.

Biotransformation of natural gas and oil compounds associated with marine oil discharges.

PubMed

Brakstad, Odd Gunnar; Almås, Inger K; Krause, Daniel Franklin

2017-09-01

Field data from the Deepwater Horizon (DWH) oil spill in the Gulf of Mexico (GoM) suggested that oxidation of gas compounds stimulated biodegradation of oil compounds in the deep sea plume. We performed experiments with local seawater from a Norwegian fjord to examine if the presence of dissolved gas compounds (methane, ethane and propane) affected biodegradation of volatile oil compounds, and if oil compounds likewise affected gas compound oxidation. The results from the experiment showed comparable oil compound biotransformation rates in seawater at 5 °C between seawater with and without soluble gases. Gas oxidation was not affected by the presence of volatile oil compounds. Contrary to DWH deep sea plume data, propane oxidation was not faster than methane oxidation. These data may reflect variations between biodegradation of oil and gas in seawater environments with different history of oil and gas exposure. Copyright © 2017 Elsevier Ltd. All rights reserved.

Bilingual reading of compound words.

PubMed

Ko, In Yeong; Wang, Min; Kim, Say Young

2011-02-01

The present study investigated whether bilingual readers activate constituents of compound words in one language while processing compound words in the other language via decomposition. Two experiments using a lexical decision task were conducted with adult Korean-English bilingual readers. In Experiment 1, the lexical decision of real English compound words was more accurate when the translated compounds (the combination of the translation equivalents of the constituents) in Korean (the nontarget language) were real words than when they were nonwords. In Experiment 2, when the frequency of the second constituents of compound words in English (the target language) was manipulated, the effect of lexical status of the translated compounds was greater on the compounds with high-frequency second constituents than on those with low-frequency second constituents in the target language. Together, these results provided evidence for morphological decomposition and cross-language activation in bilingual reading of compound words.

Pharmaceutical compounding or pharmaceutical manufacturing? A regulatory perspective.

PubMed

Timko, Robert J; Crooker, Philip E M

2014-01-01

At one time, nearly all prescriptions were compounded preparations. There is an ongoing demand for compounded prescription medications because manufacturers cannot fulfill the needs of all individual patients. Compounding pharmacies are a long standing yet less frequently discussed element in the complex matrix of prescription drug manufacturing, distribution, and patient use. The drug shortage situation for many necessary and life-saving drug products is a complicating factor that has led to the numerous quality issues that currently plague large-scale compounding pharmacies. The states are the primary regulator of pharmacies, including community drug stores, large chains, and specialty pharmacies. Pharmacies making and distributing drugs in a way that is outside the bounds of traditional pharmacy compounding are of great concern to the U.S. Food and Drug Administration. The U.S. Congress has recently passed the Drug Quality and Security Act. This legislation establishes a clear boundary between traditional compounders and compounding manufacturers. It clarifies a national, uniform set of rules for compounding manufacturers while preserving the states' primary role in traditional pharmacy regulation. It clarifies the U.S. Food and Drug Administration's authority over the compounding of human drugs while requiring the Agency to engage and coordinate with states to ensure the safety of compounded drugs.

Crystallographic site swapping of La3+ ion in BaA'LaTeO6 (A' = Na, K, Rb) double perovskite type compounds: diffraction and photoluminescence evidence for the site swapping.

PubMed

Phatak, R; Gupta, S K; Krishnan, K; Sali, S K; Godbole, S V; Das, A

2014-02-28

Double perovskite type compounds of the formula BaA'LaTeO6 (A' = Na, K, Rb) were synthesized by solid state route and their crystal structures were determined by Rietveld analysis using powder X-ray diffraction and neutron diffraction data. Na compound crystallizes in the monoclinic system with P2₁/n space group whereas, K and Rb compounds crystallize in Fm3m space group. All the three compounds show rock salt type ordering at B site. Crystal structure analysis shows that La ion occupies A site in Na compound whereas, it occupies B site in K and Rb compounds according to the general formula of AA'BB'O6 for a double perovskite type compound. Effect of this crystallographic site swapping of the La ion was also observed in the photoluminescence study by doping Eu(3+) in La(3+) site. The large decrease in the intensity of the electric dipole ((5)D0-(7)F2) transition in the Rb compound compared to the Na compound indicates that Eu(3+) ion resides in the centrosymmetric octahedral environment in the Rb compound.

Estimating the densities of benzene-derived explosives using atomic volumes.

PubMed

Ghule, Vikas D; Nirwan, Ayushi; Devi, Alka

2018-02-09

The application of average atomic volumes to predict the crystal densities of benzene-derived energetic compounds of general formula C a H b N c O d is presented, along with the reliability of this method. The densities of 119 neutral nitrobenzenes, energetic salts, and cocrystals with diverse compositions were estimated and compared with experimental data. Of the 74 nitrobenzenes for which direct comparisons could be made, the % error in the estimated density was within 0-3% for 54 compounds, 3-5% for 12 compounds, and 5-8% for the remaining 8 compounds. Among 45 energetic salts and cocrystals, the % error in the estimated density was within 0-3% for 25 compounds, 3-5% for 13 compounds, and 5-7.4% for 7 compounds. The absolute error surpassed 0.05 g/cm 3 for 27 of the 119 compounds (22%). The largest errors occurred for compounds containing fused rings and for compounds with three -NH 2 or -OH groups. Overall, the present approach for estimating the densities of benzene-derived explosives with different functional groups was found to be reliable. Graphical abstract Application and reliability of average atom volume in the crystal density prediction of energetic compounds containing benzene ring.

Pre-compound emission in low-energy heavy-ion interactions

NASA Astrophysics Data System (ADS)

Sharma, Manoj Kumar; Shuaib, Mohd.; Sharma, Vijay R.; Yadav, Abhishek; Singh, Pushpendra P.; Singh, Devendra P.; Unnati; Singh, B. P.; Prasad, R.

2017-11-01

Recent experimental studies have shown the presence of pre-compound emission component in heavy ion reactions at low projectile energy ranging from 4 to 7 MeV/nucleons. In earlier measurements strength of the pre-compound component has been estimated from the difference in forward-backward distributions of emitted particles. Present measurement is a part of an ongoing program on the study of reaction dynamics of heavy ion interactions at low energies aimed at investigating the effect of momentum transfer in compound, precompound, complete and incomplete fusion processes in heavy ion reactions. In the present work on the basis of momentum transfer the measurement of the recoil range distributions of heavy residues has been used to decipher the components of compound and pre-compound emission processes in the fusion of 16O projectile with 159Tb and 169Tm targets. The analysis of recoil range distribution measurements show two distinct linear momentum transfer components corresponding to pre-compound and compound nucleus processes are involved. In order to obtain the mean input angular momentum associated with compound and pre-compound emission processes, an online measurement of the spin distributions of the residues has been performed. The analysis of spin distribution indicate that the mean input angular momentum associated with pre-compound products is found to be relatively lower than that associated with compound nucleus process. The pre-compound components obtained from the present analysis are consistent with those obtained from the analysis of excitation functions.

[Determination of flavor compounds in foxtail millet wine by gas chromatography-mass spectrometry coupled with headspace solid phase microextraction].

PubMed

Liu, Jingke; Zhang, Aixia; Li, Shaohui; Zhao, Wei; Zhang, Yuzong; Xing, Guosheng

2017-11-08

To comprehensively understand flavor compounds and aroma characteristics of foxtail millet wine, extraction conditions were optimized with 85 μm polyacrylate (PA), 100 μm polydimethylsiloxane (PDMS), 75 μm carboxen (CAR)/PDMS and 50/30 μm divinylbenzene (DVB)/CAR/PDMS fibers. The flavor compounds in foxtail millet wine were investigated by gas chromatography-mass spectrometry (GC-MS) coupled with headspace solid phase microextraction (HS-SPME), and the odor characteristics and intensity were analyzed by odor active values (OAVs). The samples of 8 mL were placed in headspace vials with 1.5 g NaCl, then the headspace vials were heated at 60℃ for 40 min. Using HS-SPME with different fibers, a total of 55 flavor compounds were identified from the samples, including alcohols, esters, benzene derivatives, hydrocarbons, acids, aldehydes, ketones, terpenes, phenols and heterocycle compounds. The main flavor compounds were alcohols compounds. According to their OAVs, phenylethyl alcohol, styrene, 1-methyl-naphthalene, 2-methyl-naphthalene, benzaldehyde, benzeneacetaldehyde and 2-methoxy-phenol were established to be odor-active compounds. Phenylethyl alcohol and benzeneacetaldehyde were the most prominent odor-active compounds. PA and PDMS fibers had good extraction effect for polar and nonpolar compounds, respectively. CAR/PDMS and DVB/CAR/PDMS provided a similar compounds profile for moderate polar compounds. This research comprehensively determined flavor compounds of foxtail millet wine, and provided theoretical basis for product development and quality control.

Automated compound classification using a chemical ontology.

PubMed

Bobach, Claudia; Böhme, Timo; Laube, Ulf; Püschel, Anett; Weber, Lutz

2012-12-29

Classification of chemical compounds into compound classes by using structure derived descriptors is a well-established method to aid the evaluation and abstraction of compound properties in chemical compound databases. MeSH and recently ChEBI are examples of chemical ontologies that provide a hierarchical classification of compounds into general compound classes of biological interest based on their structural as well as property or use features. In these ontologies, compounds have been assigned manually to their respective classes. However, with the ever increasing possibilities to extract new compounds from text documents using name-to-structure tools and considering the large number of compounds deposited in databases, automated and comprehensive chemical classification methods are needed to avoid the error prone and time consuming manual classification of compounds. In the present work we implement principles and methods to construct a chemical ontology of classes that shall support the automated, high-quality compound classification in chemical databases or text documents. While SMARTS expressions have already been used to define chemical structure class concepts, in the present work we have extended the expressive power of such class definitions by expanding their structure-based reasoning logic. Thus, to achieve the required precision and granularity of chemical class definitions, sets of SMARTS class definitions are connected by OR and NOT logical operators. In addition, AND logic has been implemented to allow the concomitant use of flexible atom lists and stereochemistry definitions. The resulting chemical ontology is a multi-hierarchical taxonomy of concept nodes connected by directed, transitive relationships. A proposal for a rule based definition of chemical classes has been made that allows to define chemical compound classes more precisely than before. The proposed structure-based reasoning logic allows to translate chemistry expert knowledge into a computer interpretable form, preventing erroneous compound assignments and allowing automatic compound classification. The automated assignment of compounds in databases, compound structure files or text documents to their related ontology classes is possible through the integration with a chemical structure search engine. As an application example, the annotation of chemical structure files with a prototypic ontology is demonstrated.

Automated compound classification using a chemical ontology

PubMed Central

2012-01-01

Background Classification of chemical compounds into compound classes by using structure derived descriptors is a well-established method to aid the evaluation and abstraction of compound properties in chemical compound databases. MeSH and recently ChEBI are examples of chemical ontologies that provide a hierarchical classification of compounds into general compound classes of biological interest based on their structural as well as property or use features. In these ontologies, compounds have been assigned manually to their respective classes. However, with the ever increasing possibilities to extract new compounds from text documents using name-to-structure tools and considering the large number of compounds deposited in databases, automated and comprehensive chemical classification methods are needed to avoid the error prone and time consuming manual classification of compounds. Results In the present work we implement principles and methods to construct a chemical ontology of classes that shall support the automated, high-quality compound classification in chemical databases or text documents. While SMARTS expressions have already been used to define chemical structure class concepts, in the present work we have extended the expressive power of such class definitions by expanding their structure-based reasoning logic. Thus, to achieve the required precision and granularity of chemical class definitions, sets of SMARTS class definitions are connected by OR and NOT logical operators. In addition, AND logic has been implemented to allow the concomitant use of flexible atom lists and stereochemistry definitions. The resulting chemical ontology is a multi-hierarchical taxonomy of concept nodes connected by directed, transitive relationships. Conclusions A proposal for a rule based definition of chemical classes has been made that allows to define chemical compound classes more precisely than before. The proposed structure-based reasoning logic allows to translate chemistry expert knowledge into a computer interpretable form, preventing erroneous compound assignments and allowing automatic compound classification. The automated assignment of compounds in databases, compound structure files or text documents to their related ontology classes is possible through the integration with a chemical structure search engine. As an application example, the annotation of chemical structure files with a prototypic ontology is demonstrated. PMID:23273256

Gasoline-Related Compounds in Lakes Mead and Mohave, Nevada, 2004-06

USGS Publications Warehouse

Lico, Michael S.; Johnson, B. Thomas

2007-01-01

The distribution of man-made organic compounds, specifically gasoline-derived compounds, was investigated from 2004 to 2006 in Lakes Mead and Mohave and one of its tributary streams, Las Vegas Wash. Compounds contained in raw gasoline (benzene, toluene, ethylbenzene, xylenes; also known as BTEX compounds) and those produced during combustion of gasoline (polycyclic aromatic hydrocarbon compounds; also known as PAH compounds) were detected at every site sampled in Lakes Mead and Mohave. Water-quality analyses of samples collected during 2004-06 indicate that motorized watercraft are the major source of these organic compounds to the lakes. Concentrations of BTEX increase as the boating season progresses and decrease to less than detectable levels during the winter when few boats are on the water. Volatilization and microbial degradation most likely are the primary removal mechanisms for BTEX compounds in the lakes. Concentrations of BTEX compounds were highest at sampling points near marinas or popular launching areas. Methyl tert-butyl ether (MTBE) was detected during 2004 but concentrations decreased to less than the detection level during the latter part of the study; most likely due to the removal of MTBE from gasoline purchased in California. Distribution of PAH compounds was similar to that of BTEX compounds, in that, concentrations were highest at popular boating areas and lowest in areas where fewer boats traveled. PAH concentrations were highest at Katherine Landing and North Telephone Cove in Lake Mohave where many personal watercraft with carbureted two-stroke engines ply the waters. Lake-bottom sediment is not a sink for PAH as indicated by the low concentrations detected in sediment samples from both lakes. PAH compounds most likely are removed from the lakes by photochemical degradation. PAH compounds in Las Vegas Wash, which drains the greater Las Vegas metropolitan area, were present in relatively high concentrations in sediment from the upstream reaches. Concentrations of PAH compounds were low in water and sediment samples collected farther downstream, thus the bottom sediment in the upstream part of the wash may be an effective trap for these compounds. Bioavailable PAH compounds were present in all samples as determined using the Fluoroscan method. Microtox acute toxicity profiles indicated that Callville Bay in Lake Mead and the two Lake Mohave sites had only minor evidence that toxic compounds are present.

A strategy to find novel candidate anti-Alzheimer's disease drugs by constructing interaction networks between drug targets and natural compounds in medical plants.

PubMed

Chen, Bi-Wen; Li, Wen-Xing; Wang, Guang-Hui; Li, Gong-Hua; Liu, Jia-Qian; Zheng, Jun-Juan; Wang, Qian; Li, Hui-Juan; Dai, Shao-Xing; Huang, Jing-Fei

2018-01-01

Alzheimer' disease (AD) is an ultimately fatal degenerative brain disorder that has an increasingly large burden on health and social care systems. There are only five drugs for AD on the market, and no new effective medicines have been discovered for many years. Chinese medicinal plants have been used to treat diseases for thousands of years, and screening herbal remedies is a way to develop new drugs. We used molecular docking to screen 30,438 compounds from Traditional Chinese Medicine (TCM) against a comprehensive list of AD target proteins. TCM compounds in the top 0.5% of binding affinity scores for each target protein were selected as our research objects. Structural similarities between existing drugs from DrugBank database and selected TCM compounds as well as the druggability of our candidate compounds were studied. Finally, we searched the CNKI database to obtain studies on anti-AD Chinese plants from 2007 to 2017, and only clinical studies were included. A total of 1,476 compounds (top 0.5%) were selected as drug candidates. Most of these compounds are abundantly found in plants used for treating AD in China, especially the plants from two genera Panax and Morus. We classified the compounds by single target and multiple targets and analyzed the interactions between target proteins and compounds. Analysis of structural similarity revealed that 17 candidate anti-AD compounds were structurally identical to 14 existing approved drugs. Most of them have been reported to have a positive effect in AD. After filtering for compound druggability, we identified 11 anti-AD compounds with favorable properties, seven of which are found in anti-AD Chinese plants. Of 11 anti-AD compounds, four compounds 5,862, 5,863, 5,868, 5,869 have anti-inflammatory activity. The compound 28,814 mainly has immunoregulatory activity. The other six compounds have not yet been reported for any biology activity at present. Natural compounds from TCM provide a broad prospect for the screening of anti-AD drugs. In this work, we established networks to systematically study the connections among natural compounds, approved drugs, TCM plants and AD target proteins with the goal of identifying promising drug candidates. We hope that our study will facilitate in-depth research for the treatment of AD in Chinese medicine.

Identification of compound-protein interactions through the analysis of gene ontology, KEGG enrichment for proteins and molecular fragments of compounds.

PubMed

Chen, Lei; Zhang, Yu-Hang; Zheng, Mingyue; Huang, Tao; Cai, Yu-Dong

2016-12-01

Compound-protein interactions play important roles in every cell via the recognition and regulation of specific functional proteins. The correct identification of compound-protein interactions can lead to a good comprehension of this complicated system and provide useful input for the investigation of various attributes of compounds and proteins. In this study, we attempted to understand this system by extracting properties from both proteins and compounds, in which proteins were represented by gene ontology and KEGG pathway enrichment scores and compounds were represented by molecular fragments. Advanced feature selection methods, including minimum redundancy maximum relevance, incremental feature selection, and the basic machine learning algorithm random forest, were used to analyze these properties and extract core factors for the determination of actual compound-protein interactions. Compound-protein interactions reported in The Binding Databases were used as positive samples. To improve the reliability of the results, the analytic procedure was executed five times using different negative samples. Simultaneously, five optimal prediction methods based on a random forest and yielding maximum MCCs of approximately 77.55 % were constructed and may be useful tools for the prediction of compound-protein interactions. This work provides new clues to understanding the system of compound-protein interactions by analyzing extracted core features. Our results indicate that compound-protein interactions are related to biological processes involving immune, developmental and hormone-associated pathways.

Potential of the octanol-water partition coefficient (logP) to predict the dermal penetration behaviour of amphiphilic compounds in aqueous solutions.

PubMed

Korinth, Gintautas; Wellner, Tanja; Schaller, Karl Heinz; Drexler, Hans

2012-11-23

Aqueous amphiphilic compounds may exhibit enhanced skin penetration compared with neat compounds. Conventional models do not predict this percutaneous penetration behaviour. We investigated the potential of the octanol-water partition coefficient (logP) to predict dermal fluxes for eight compounds applied neat and as 50% aqueous solutions in diffusion cell experiments using human skin. Data for seven other compounds were accessed from literature. In total, seven glycol ethers, three alcohols, two glycols, and three other chemicals were considered. Of these 15 compounds, 10 penetrated faster through the skin as aqueous solutions than as neat compounds. The other five compounds exhibited larger fluxes as neat applications. For 13 of the 15 compounds, a consistent relationship was identified between the percutaneous penetration behaviour and the logP. Compared with the neat applications, positive logP were associated with larger fluxes for eight of the diluted compounds, and negative logP were associated with smaller fluxes for five of the diluted compounds. Our study demonstrates that decreases or enhancements in dermal penetration upon aqueous dilution can be predicted for many compounds from the sign of logP (i.e., positive or negative). This approach may be suitable as a first approximation in risk assessments of dermal exposure. Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.

Large Constituent Families Help Children Parse Compounds

ERIC Educational Resources Information Center

Krott, Andrea; Nicoladis, Elena

2005-01-01

The family size of the constituents of compound words, or the number of compounds sharing the constituents, has been shown to affect adults' access to compound words in the mental lexicon. The present study was designed to see if family size would affect children's segmentation of compounds. Twenty-five English-speaking children between 3;7 and…

Boron-containing amino carboxylic acid compounds and uses thereof

DOEpatents

Kabalka, George W.; Srivastava, Rajiv R.

2000-03-14

Novel compounds which are useful for boron neutron capture therapy (BNCT) are disclosed. The compounds comprise a stable boron-containing group and an aminocycloalkane carboxylic acid group or a boronated acyclic hydrocarbon-linked amino carboxylic acid. Methods for synthesis of the compounds and for use of the compounds in BNCT are disclosed.

Process for preparing a chemical compound enriched in isotope content

DOEpatents

Michaels, Edward D.

1982-01-01

A process to prepare a chemical enriched in isotope content which includes: (a) A chemical exchange reaction between a first and second compound which yields an isotopically enriched first compound and an isotopically depleted second compound; (b) the removal of a portion of the first compound as product and the removal of a portion of the second compound as spent material; (c) the conversion of the remainder of the first compound to the second compound for reflux at the product end of the chemical exchange reaction region; (d) the conversion of the remainder of the second compound to the first compound for reflux at the spent material end of the chemical exchange region; and the cycling of the additional chemicals produced by one conversion reaction to the other conversion reaction, for consumption therein. One of the conversion reactions is an oxidation reaction, and the energy that it yields is used to drive the other conversion reaction, a reduction. The reduction reaction is carried out in a solid polymer electrolyte electrolytic reactor. The overall process is energy efficient and yields no waste by-products.

Soil Organic Chemistry.

ERIC Educational Resources Information Center

Anderson, G.

1979-01-01

A brief review is presented of some of the organic compounds and reactions that occur in soil. Included are nitrogenous compounds, compounds of phosphorus and sulfur, carbohydrates, phenolic compounds, and aliphatic acids. (BB)

Rare Earth Laser Engineering Program. Part II.

DTIC Science & Technology

YTTRIUM ALUMINUM GARNET , NEAR INFRARED RADIATION, CONCENTRATION(CHEMISTRY), YTTRIUM COMPOUNDS, ALUMINUM COMPOUNDS, OXIDES, RELAXATION, RATES...VANADATES, DOPING, LANTHANUM, ERBIUM, HOLMIUM, GADOLINIUM COMPOUNDS, GARNET , TRANSPORT PROPERTIES, OSCILLATORS, LANTHANUM COMPOUNDS, FLUORIDES.

Characterization of the key aroma compounds in pork soup stock by using an aroma extract dilution analysis.

PubMed

Takakura, Yukiko; Osanai, Hiroki; Masuzawa, Takuya; Wakabayashi, Hidehiko; Nishimura, Toshihide

2014-01-01

The aroma extract dilution analysis of an extract prepared from pork stock and subsequent experiments led to the identification of 15 aroma-active compounds in the flavor dilution factor range of 64-2048. Omission experiments to select the most aroma-active compounds from the 15 odor compounds suggested acetol, octanoic acid, δ-decalactone, and decanoic acid as the main active compounds contributing to the aroma of pork stock. Aroma recombination, addition, and omission experiments of these four aroma compounds in taste-reconstituted pork stock showed that each compound had an individual aroma profile. A comparison of the overall aroma between this recombined mixture and pork stock showed strong similarity, suggesting that the key aroma compounds had been successfully identified.

Design and simulation of a superposition compound eye system based on hybrid diffractive-refractive lenses.

PubMed

Zhang, Shuqing; Zhou, Luyang; Xue, Changxi; Wang, Lei

2017-09-10

Compound eyes offer a promising field of miniaturized imaging systems. In one application of a compound eye, superposition of compound eye systems forms a composite image by superposing the images produced by different channels. The geometric configuration of superposition compound eye systems is achieved by three micro-lens arrays with different pitches and focal lengths. High resolution is indispensable for the practicability of superposition compound eye systems. In this paper, hybrid diffractive-refractive lenses are introduced into the design of a compound eye system for this purpose. With the help of ZEMAX, two superposition compound eye systems with and without hybrid diffractive-refractive lenses were separately designed. Then, we demonstrate the effectiveness of using a hybrid diffractive-refractive lens to improve the image quality.

Phytochemical Investigations on Chemical Constituents of Achillea tenuifolia Lam

PubMed Central

Moradkhani, Shirin; Kobarfard, Farzad; Ayatollahi, Seyed Abdol Majid

2014-01-01

Achillea tenuifolia Lam. (Asteraceae) afforded a methanolic extract from which after fractionation in solvents with different polarities, two known flavones 3’, 5- dihydroxy- 4’, 6, 7- trimethoxy flavone (eupatorine, compound 3), 5- hydroxy- 3’,4’, 6, 7- tetramethoxyflavone (compound 4), besides stearic acid (compound 1), lupeol (compound 2), daucosterol (β- sitosterol 3-O- β- D- glucopyranoside, compound 5), 2, 4- dihydroxy methyl benzoate (compound 6) were isolated for the first time. The structure of isolated compounds was elucidated by means of different spectroscopic methods such as UV, IR, Mass and 1H- NMR (1D and 2D) and 13C-NMR. For further confirming the structures of isolated compounds, comparison of the spectral data of them with those reported in the litratures have been done. PMID:25276207

Synthesis, Antiinflammatory and Antimicrobial Activity of Some New 1-(3-Phenyl-3,4-Dihydro-2H-1,3-Benzoxazin-6-yl)-Ethanone Derivatives.

PubMed

Akhter, Mymoona; Husain, A; Akhter, N; Khan, M S Y

2011-01-01

Synthesis of title compounds (4a-j) was carried out by following aminomethylation Mannich reaction. Test compounds were effective in inhibiting edema induced by carrageenan. The percent inhibition obseved was in the range of 25-83.3%. Compound (4c, e, h and j) were also tested for analgesic effect and showed percent protection ranging between 57-65%. All the synthesized compounds were active against E. coli and S. aureus but only compounds (4 b, c, e, i and j) were active against B. subtilis. All these compound were also found active against A. niger. Compound 4j was the most active compound with 83.3% inhibition of edema, 65.35% percent protection and inhibited all the three bacterial strains.

Characterization and origin of the 'B' and 'C' compounds in the acid/neutral forensic signatures of heroin - products from the acylation of porphyroxine and subsequent hydrolysis.

PubMed

Casale, John F; Casale, Ellen S; Toske, Steven G; Hays, Patrick A; Panicker, Sini

2017-03-01

Two significant compounds often found in the gas chromatographic analysis of the acid/neutral extracts from illicit heroin have remained uncharacterized for 30 years. The unknown compounds are referred to as the 'B' and 'C' compounds. It has been postulated that these compounds arise from acetylation of porphyroxine, a rhoeadine alkaloid found at trace levels in the opium poppy, Papaver somniferum. Porphyroxine was isolated from opium and acetylated to produce N,O 8 -diacetylporphyroxine. Mild hydrolysis produced N,O 8 -diacetyl-O 14 -desmethyl-epi-porphyroxine (the C compound) and N-acetyl-O 14 -desmethyl-epi-porphyroxine (the B compound). Both N,O 8 -diacetyl-O 14 -desmethyl-epi-porphyroxine and N-acetyl-O 14 -desmethyl-epi-porphyroxine were determined to be C-14 epimers of porphyroxine and N,O 8 -diacetylporphyroxine. The non-epimerized isomers of the B and C compounds were also detected in illicit heroin, but at much lower levels. Chromatographic and spectroscopic data are presented for the aforementioned compounds. The presence/absence and relative concentrations of these compounds is presented for the four types of heroin (Southwest Asian, South American, Southeast Asian, and Mexican). The prevalence of detection for the B and C compounds are Southwest Asian = 92-93%, South American = 64-72%, Southeast Asian = 45-49%, and Mexican ≤ 3%. When detected, the overall trend of relative concentrations of dicaetylporhyroxine, the B-compound, and C-compound is Southwest Asian > South American > Southeast Asian, each by an order of magnitude. These compounds were rarely detected in Mexican heroin. The presence/absence and relative concentrations of these compounds provide pertinent forensic signature characteristics that significantly enhance the final regional classifications. Copyright © 2015 John Wiley & Sons, Ltd. Copyright © 2015 John Wiley & Sons, Ltd.

Inhibitory Effect of Furanic and Phenolic Compounds on Exoelectrogenesis in a Microbial Electrolysis Cell Bioanode

DOE PAGES

Zeng, Xiaofei; Borole, Abhijeet P.; Pavlostathis, Spyros G.

2016-09-09

Furanic and phenolic compounds are 20 lignocellulose-derived compounds known to inhibit to H2- and ethanol- producing microorganisms in dark fermentation. Bioelectrochemical conversion of furanic and phenolic compounds to electricity or H2 has recently been demonstrated as a productive method to use these compounds. However, potential inhibitory effect of furanic and phenolic compounds on exoelectrogenesis in bioelectrochemical systems is not well understood. This study systematically investigated the inhibitory effect of furfural (FF), 5-hydroxymethylfurfural (HMF), syringic acid (SA), vanillic acid (VA), and 4-hydroxybenzoic acid (HBA) on exoelectrogenesis in the bioanode of a microbial electrolysis cell. A mixture of these five compounds atmore » an increasing initial total concentration from 0.8 to 8.0 g/L resulted in current decrease up to 91%. The observed inhibition primarily affected exoelectrogenesis, instead of non-exoelectrogenic biotransformation pathways (e.g., fermentation) of the five compounds. Furthermore, the parent compounds at a high concentration, as opposed to their biotransformation products, were responsible for the observed inhibition. Tests with individual compounds show that all five parent compounds contributed to the observed inhibition by the mixture. The IC50 (concentration resulting in 50% current decrease) was estimated as 2.7 g/L for FF, 3.0 g/L for HMF, 1.9 g/L for SA, 2.1 g/L for VA and 2.0 g/L for HBA. Nevertheless, these compounds below their non-inhibitory concentrations jointly resulted in significant inhibition as a mixture. Catechol and phenol, which were persistent biotransformation products of the mixture, inhibited exoelectrogens at high concentrations, but to a lesser extent than the parent compounds. Recovery of exoelectrogenesis from inhibition by all compounds was observed, except for catechol, which resulted in irreversible inhibition. The reversibility of inhibition, as well as the observed difference in recovery rates, suggest different modes of exoelectrogenesis inhibition, related to the hydrophobicity of the inhibiting compounds.« less

Literature-based compound profiling: application to toxicogenomics.

PubMed

Frijters, Raoul; Verhoeven, Stefan; Alkema, Wynand; van Schaik, René; Polman, Jan

2007-11-01

To reduce continuously increasing costs in drug development, adverse effects of drugs need to be detected as early as possible in the process. In recent years, compound-induced gene expression profiling methodologies have been developed to assess compound toxicity, including Gene Ontology term and pathway over-representation analyses. The objective of this study was to introduce an additional approach, in which literature information is used for compound profiling to evaluate compound toxicity and mode of toxicity. Gene annotations were built by text mining in Medline abstracts for retrieval of co-publications between genes, pathology terms, biological processes and pathways. This literature information was used to generate compound-specific keyword fingerprints, representing over-represented keywords calculated in a set of regulated genes after compound administration. To see whether keyword fingerprints can be used for assessment of compound toxicity, we analyzed microarray data sets of rat liver treated with 11 hepatotoxicants. Analysis of keyword fingerprints of two genotoxic carcinogens, two nongenotoxic carcinogens, two peroxisome proliferators and two randomly generated gene sets, showed that each compound produced a specific keyword fingerprint that correlated with the experimentally observed histopathological events induced by the individual compounds. By contrast, the random sets produced a flat aspecific keyword profile, indicating that the fingerprints induced by the compounds reflect biological events rather than random noise. A more detailed analysis of the keyword profiles of diethylhexylphthalate, dimethylnitrosamine and methapyrilene (MPy) showed that the differences in the keyword fingerprints of these three compounds are based upon known distinct modes of action. Visualization of MPy-linked keywords and MPy-induced genes in a literature network enabled us to construct a mode of toxicity proposal for MPy, which is in agreement with known effects of MPy in literature. Compound keyword fingerprinting based on information retrieved from literature is a powerful approach for compound profiling, allowing evaluation of compound toxicity and analysis of the mode of action.

Method for loading lipsomes with ionizable phosphorylated hydrophobic compounds, pharmaceutical preparations and a method for administering the preparations

DOEpatents

Mehlhorn, Rolf Joachim

1998-10-27

A method of entrapping ionizable compounds, preferably phosphorylated hydrophobic compounds, into liposomes having transmembrane gradients is disclosed. The procedures involve forming liposomes in an acidic medium or a basic medium, adding to the acidic medium a cationic compound or to the basic medium an anionic compound and then adding a base to the cationic-containing medium or an acid to the anionic-containing medium, thereby inducing the ionizable compound into the liposomes' internal aqueous phase. The compound-entrapped liposomes prepared in accordance with the disclosed methods may be used as pharmaceutical preparations. Methods of administering such pharmaceutical preparations are also disclosed.

Radionuclide-binding compound, a radionuclide delivery system, a method of making a radium complexing compound, a method of extracting a radionuclide, and a method of delivering a radionuclide

DOEpatents

Fisher, Darrell R.; Wai, Chien M.; Chen, Xiaoyuan

2000-01-01

The invention pertains to compounds which specifically bind radionuclides, and to methods of making radionuclide complexing compounds. In one aspect, the invention includes a radionuclide delivery system comprising: a) a calix[n]arene-crown-[m]-ether compound, wherein n is an integer greater than 3, and wherein m is an integer greater than 3, the calix[n]arene-crown-[m]-ether compound comprising at least two ionizable groups; and b) an antibody attached to the calix[n]arene-crown-[m]-ether compound. In another aspect, the invention includes a method of making a radium complexing compound, comprising: a) providing a calix[n]arene compound, wherein n is an integer greater than 3, the calix[n]arene compound comprising n phenolic hydroxyl groups; b) providing a crown ether precursor, the crown ether precursor comprising a pair of tosylated ends; c) reacting the pair of tosylated ends with a pair of the phenolic hydroxyl groups to convert said pair of phenolic hydroxyl groups to ether linkages, the ether linkages connecting the crown ether precursor to the calix[n]arene to form a calix[n]arene-crown-[m]-ether compound, wherein m is an integer greater than 3; d) converting remaining phenolic hydroxyl groups to esters; e) converting the esters to acids, the acids being proximate a crown-[m]-ether portion of the calix[n]arene-crown-[m]-ether compound; and f) providing a Ra.sup.2+ ion within the crown-[m]-ether portion of the calix[n]arene-crown-[m]-ether compound.

Quantitative method of determining beryllium or a compound thereof in a sample

DOEpatents

McCleskey, T. Mark; Ehler, Deborah S.; John, Kevin D.; Burrell, Anthony K.; Collis, Gavin E.; Minogue, Edel M.; Warner, Benjamin P.

2006-10-31

A method of determining beryllium or a beryllium compound thereof in a sample, includes providing a sample suspected of comprising beryllium or a compound thereof, extracting beryllium or a compound thereof from the sample by dissolving in a solution, adding a fluorescent indicator to the solution to thereby bind any beryllium or a compound thereof to the fluorescent indicator, and determining the presence or amount of any beryllium or a compound thereof in the sample by measuring fluorescence.

Quantitative method of determining beryllium or a compound thereof in a sample

DOEpatents

McCleskey, T. Mark; Ehler, Deborah S.; John, Kevin D.; Burrell, Anthony K.; Collis, Gavin E.; Minogue, Edel M.; Warner, Benjamin P.

2010-08-24

A method of determining beryllium or a beryllium compound thereof in a sample, includes providing a sample suspected of comprising beryllium or a compound thereof, extracting beryllium or a compound thereof from the sample by dissolving in a solution, adding a fluorescent indicator to the solution to thereby bind any beryllium or a compound thereof to the fluorescent indicator, and determining the presence or amount of any beryllium or a compound thereof in the sample by measuring fluorescence.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Socha, Aaron; Singh, Seema; Simmons, Blake A.

Methods and compositions are provided for synthesizing ionic liquids from lignin derived compounds comprising: contacting a starting material comprising lignin with a depolymerization agent to depolymerize the lignin and form a mixture of aldehyde containing compounds; contacting the mixture of aldehyde containing compounds with an amine under conditions suitable to convert the mixture of aldehyde containing compounds to a mixture of amine containing compounds; and contacting the mixture of amine containing compounds with an acid under conditions suitable to form an ammonium salt, thereby preparing the ionic liquid.

Antifungal activity of schinol and a new biphenyl compound isolated from Schinus terebinthifolius against the pathogenic fungus Paracoccidioides brasiliensis.

PubMed

Johann, Susana; Sá, Nívea P; Lima, Luciana A R S; Cisalpino, Patricia S; Cota, Betania B; Alves, Tânia M A; Siqueira, Ezequias P; Zani, Carlos L

2010-10-12

The aim of this study was to isolate and identify the antifungal compounds from the extracts of Schinus terebinthifolius (Anacardiaceae) against clinical isolates of the pathogenic fungus Paracoccidioides brasiliensis. The hexane and dichlomethane fractions from leaves and stems of S. terebinthifolius were fractionated using several chromatography techniques to afford four compounds. The compounds isolated from S. terebinthifolius were identified as schinol (1), a new biphenyl compound, namely, 4'-ethyl-4-methyl-2,2',6,6'-tetrahydroxy[1,1'-biphenyl]-4,4'-dicarboxylate (2), quercetin (3), and kaempferol (4). Compounds 1 and 2 were active against different strains of P. brasiliensis, showing a minimal inhibitory concentration value against the isolate Pb B339 of 15.6 μg/ml. The isolate Pb 1578 was more sensitive to compound 1 with a MIC value of 7.5 μg/ml. Schinol presented synergistic effect only when combined with itraconazole. The compounds isolated from S. terebinthifolius were not able to inhibit cell wall synthesis or assembly using the sorbitol assay. This work reveals for the first time the occurrence of compound 2 and discloses activity of compounds 1 and 2 against several clinical isolates of P. brasiliensis. These results justify further studies to clarify the mechanisms of action of these compounds.

Just-in-Time Compound Pooling Increases Primary Screening Capacity without Compromising Screening Quality.

PubMed

Elkin, L L; Harden, D G; Saldanha, S; Ferguson, H; Cheney, D L; Pieniazek, S N; Maloney, D P; Zewinski, J; O'Connell, J; Banks, M

2015-06-01

Compound pooling, or multiplexing more than one compound per well during primary high-throughput screening (HTS), is a controversial approach with a long history of limited success. Many issues with this approach likely arise from long-term storage of library plates containing complex mixtures of compounds at high concentrations. Due to the historical difficulties with using multiplexed library plates, primary HTS often uses a one-compound-one-well approach. However, as compound collections grow, innovative strategies are required to increase the capacity of primary screening campaigns. Toward this goal, we have developed a novel compound pooling method that increases screening capacity without compromising data quality. This method circumvents issues related to the long-term storage of complex compound mixtures by using acoustic dispensing to enable "just-in-time" compound pooling directly in the assay well immediately prior to assay. Using this method, we can pool two compounds per well, effectively doubling the capacity of a primary screen. Here, we present data from pilot studies using just-in-time pooling, as well as data from a large >2-million-compound screen using this approach. These data suggest that, for many targets, this method can be used to vastly increase screening capacity without significant reduction in the ability to detect screening hits. © 2015 Society for Laboratory Automation and Screening.

The chemical nature of phenolic compounds determines their toxicity and induces distinct physiological responses in Saccharomyces cerevisiae in lignocellulose hydrolysates

PubMed Central

2014-01-01

We investigated the severity of the inhibitory effects of 13 phenolic compounds usually found in spruce hydrolysates (4-hydroxy-3-methoxycinnamaldehyde, homovanilyl alcohol, vanillin, syringic acid, vanillic acid, gallic acid, dihydroferulic acid, p-coumaric acid, hydroquinone, ferulic acid, homovanillic acid, 4-hydroxybenzoic acid and vanillylidenacetone). The effects of the selected compounds on cell growth, biomass yield and ethanol yield were studied and the toxic concentration threshold was defined for each compound. Using Ethanol Red, the popular industrial strain of Saccharomyces cerevisiae, we found the most toxic compound to be 4-hydroxy-3-methoxycinnamaldehyde which inhibited growth at a concentration of 1.8 mM. We also observed that toxicity did not generally follow a trend based on the aldehyde, acid, ketone or alcohol classification of phenolic compounds, but rather that other structural properties such as additional functional groups attached to the compound may determine its toxicity. Three distinctive growth patterns that effectively clustered all the compounds involved in the screening into three categories. We suggest that the compounds have different cellular targets, and that. We suggest that the compounds have different cellular targets and inhibitory mechanisms in the cells, also compounds who share similar pattern on cell growth may have similar inhibitory effect and mechanisms of inhibition. PMID:24949277

Extemporaneous compounding in veterinary practice: a New Zealand perspective.

PubMed

Gargiulo, D A; Chemal, C; Joda, L; Lee, Y J; Pilkington, M; Haywood, A; Garg, S

2013-11-01

The aims of this study were to explore the extent of extemporaneous compounding in veterinary centres throughout New Zealand and to determine whether pharmacists could collaborate with veterinarians to improve this service in New Zealand. Questionnaires were sent to 200 randomly selected veterinarians in New Zealand. Semi-structured interviews were also conducted with selected participants from four animal facilities (zoos, research facilities and animal shelters) and two compounding pharmacies. Of the 200 veterinarian questionnaire recipients, 99 responded. Ten replies were withdrawn from the study giving a response rate of 44.5%. Of these 89, 33 (37%) compounded in their practice. Of the 33 compounding professionals, 3 (9%) compounded daily for animals under their care; 11 (34%) weekly, 18 (54%) monthly and 1 (3%) compounded yearly. Compounding was done by 29/33 (88%) veterinarians, 16/33 (48%) veterinary nurses or 6/33 (18%) others. It was carried out due to the unavailability of commercial products, or the need for dose adjustment to ease administration or improve compliance. The animals most commonly requiring veterinary compounding were dogs (21/33; 64%), cats (19/33; 58%) or cattle (15/33; 46%). Products which were commonly compounded included cyclosporin eye drops, methimazole gels and potassium bromide solutions. Issues commonly faced when compounding included unavailability of dosage forms (18/33; 55%) or appropriate ingredients (14/33; 42%), stability (12/33; 36%), time constraints (10/33; 30%) or unavailability of equipment (9/33; 27%). Reasons given for not compounding included medicines being commercially available (38/56; 68%), pharmacy compounding for those particular practices (24/56; 43%), lack of training (21/56; 38%), ingredients (16/56; 29%) or equipment (15/56; 11%). All participants who worked with a pharmacist (11/33; 33%) described this relationship as beneficial and indicated they would continue to do so in the future. Veterinary extemporaneous compounding exists in New Zealand. As pharmacists have extensive knowledge in formulating medications and compounding they could be of greater value to veterinarians and their patients. Educating both professions on the opportunities available to them from this collaboration could be an important step forward. This study provides new information regarding extemporaneous compounding for veterinary patients in New Zealand.

Compositions containing borane or carborane cage compounds and related applications

DOEpatents

Bowen, III, Daniel E; Eastwood, Eric A

2013-05-28

Compositions comprising a polymer-containing matrix and a filler comprising a cage compound selected from borane cage compounds, carborane cage compounds, metal complexes thereof, residues thereof, mixtures thereof, and/or agglomerations thereof, where the cage compound is not covalently bound to the matrix polymer. Methods of making and applications for using such compositions are also disclosed.

Reading Compounds in Neglect Dyslexia: The Headedness Effect

ERIC Educational Resources Information Center

Semenza, Carlo; Arcara, Giorgio; Facchini, Silvia; Meneghello, Francesca; Ferraro, Marco; Passarini, Laura; Pilosio, Cristina; Vigato, Giovanna; Mondini, Sara

2011-01-01

Reading compound words was studied in neglect dyslexia in order to assess the influence of "headedness". The "head" of a compound is the component that determines the grammatical category, the syntactic (e.g., the gender) and the semantic properties of the compound as a whole. For example, in the word "blackberry" "berry" is the compound's head.…

Disruption of ion homeostasis by verrucosin and a related compound.

PubMed

Akiyama, Koichi; Tone, Junichi; Yamauchi, Satoshi; Sugahara, Takuya; Maruyama, Masafumi; Kakinuma, Yoshimi

2011-01-01

We have found that (-)-virgatusin and related compounds have antimicrobial and antifungal activity. To identify further biological activities of these compounds, we tested the activity of acridine orange efflux, which shows ionophore-like disruption of cellular ion homeostasis activity. After testing 31 compounds, we found that verrucosin and a related compound had disruption activity.

Tritium labeling of organic compounds deposited on porous structures

DOEpatents

Ehrenkaufer, Richard L. E.; Wolf, Alfred P.; Hembree, Wylie C.

1979-01-01

An improved process for labeling organic compounds with tritium is carried out by depositing the selected compound on the extensive surface of a porous structure such as a membrane filter and exposing the membrane containing the compound to tritium gas activated by the microwave discharge technique. The labeled compound is then recovered from the porous structure.

Compositions containing borane or carborane cage compounds and related applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bowen, III, Daniel E; Eastwood, Eric A

2014-11-11

Compositions comprising a polymer-containing matrix and a filler comprising a cage compound selected from borane cage compounds, carborane cage compounds, metal complexes thereof, residues thereof, mixtures thereof, and/or agglomerations thereof, where the cage compound is not covalently bound to the matrix polymer. Methods of making and applications for using such compositions are also disclosed.

Compositions containing borane or carborane cage compounds and related applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bowen, III, Daniel E.; Eastwood, Eric A.

2015-09-15

Compositions comprising a polymer-containing matrix and a filler comprising a cage compound selected from borane cage compounds, carborane cage compounds, metal complexes thereof, residues thereof, mixtures thereof, and/or agglomerations thereof, where the cage compound is not covalently bound to the matrix polymer. Methods of making and applications for using such compositions are also disclosed.

Development of volatile compounds during the manufacture of dry-cured "lacón," a Spanish traditional meat product.

PubMed

Purriños, Laura; Bermúdez, Roberto; Franco, Daniel; Carballo, Javier; Lorenzo, José M

2011-01-01

Volatile compounds were determined throughout the manufacture of dry-cured "lacón," a traditional dry-salted, and ripened meat product made in the north-west of Spain from the foreleg of the pig following a similar process to that of dry-cured ham. Volatiles were extracted by a purge-and-trap method and analyzed by gas chromatographic/mass spectrometry. One hundred and two volatile compounds were identified. In raw material, only 34 volatile compounds were found and at very low levels. The number of volatile compounds increased during processing. The substances identified belonged to several chemical classes: aldehydes (23), alcohols (9), ketones (15), hydrocarbons (37), esters (4), acids (3), furans (4), sulphur compounds (1), chloride compounds (1), and other compounds (4). Results indicated that the most abundant chemical family in flavor at the end of the manufacturing process was aldehydes, followed by hydrocarbons and ketones. Lipids were the most important precursor of flavor compounds of dry-cured "lacón."

Olfactometric determination of the most potent odor-active compounds in salmon muscle (Salmo salar) smoked by using four smoke generation techniques.

PubMed

Varlet, Vincent; Serot, Thierry; Cardinal, Mireille; Knockaert, Camille; Prost, Carole

2007-05-30

The volatile compounds of salmon fillets smoked according to four smoked generation techniques (smoldering, thermostated plates, friction, and liquid smoke) were investigated. The main odor-active compounds were identified by gas chromatography coupled with olfactometry and mass spectrometry. Only the odorant volatile compounds detected by at least six judges (out of eight) were identified as potent odorants. Phenolic compounds and guaiacol derivatives were the most detected compounds in the olfactometric profile whatever the smoking process and could constitute the smoky odorant skeleton of these products. They were recovered in the aromatic extracts of salmon smoked by smoldering and by friction, which were characterized by 18 and 25 odor-active compounds, respectively. Furannic compounds were more detected in products smoked with thermostated plates characterized by 26 odorants compounds. Finally, the 27 odorants of products treated with liquid smoke were significantly different from the three others techniques applying wood pyrolysis because pyridine derivatives and lipid oxidation products were perceived in the aroma profile.

Synthesis of new 1,2,4-triazole compounds containing Schiff and Mannich bases (morpholine) with antioxidant and antimicrobial activities.

PubMed

Ünver, Yasemin; Deniz, Sadik; Çelik, Fatih; Akar, Zeynep; Küçük, Murat; Sancak, Kemal

2016-01-01

Compound 2 was synthesized by reacting CS 2 /KOH with compound 1. The treatment of compound 2 with hydrazine hydrate produced compound 3. Then, compound 3 was converted to Schiff bases (4a-d) by the handling with several aromatic aldehydes. The treatment of triazole compounds 4a-d containing Schiff base with morpholine gave compounds 5a-d. All compounds were tested for their antioxidant and antimicrobial activities. The antioxidant test results of DPPH• radical scavenging and ferric reducing/antioxidant power methods showed good antioxidant activity. The triazole-thiol (3) was the most active, and the effect of the substituent type of the thiophene ring on the activity was same for both Schiff bases (4a-d) and Mannich bases (5a-d). Among the newly synthesized triazole derivatives, the Schiff base 4d and the Mannich base 5d carrying nitro substituent on the thiophene ring showed promising antibacterial and antifungal activity, with lower MIC values than the standard antibacterial ampicillin.

Identification of nonvolatile compounds in clove (Syzygium aromaticum) from Manado

NASA Astrophysics Data System (ADS)

Fathoni, A.; Saepudin, E.; Cahyana, A. H.; Rahayu, D. U. C.; Haib, J.

2017-07-01

Syzygium aromaticum (clove) are native to Indonesia and have been widely used in food industry due to their flavor. Nonvolatile compounds contribute to flavor, mainly in their taste. Currently, there is very little information available about nonvolatile compounds in clove. Identification of nonvolatile compounds is important to improve clove's value. Compound extraction was conducted by maceration in ethanol. Fractionations of the extract were performed by using gravity column chromatography on silica gel and Sephadex LH-20 as stationary phase. Nonvolatile compounds were identified by Liquid Chromatography-Tandem Mass Spectrometry (LC-MS/MS). LC-MS/MS was operated in negative mode with 0.1 % formic acid in water and acetonitrile as mobile phase. Nonvolatile compounds were identified by fragment analysis and compared to references. Several compounds had been identified and characterized asquinic acid, monogalloylglucose, gallic acid, digalloylglucose, isobiflorin, biflorin, ellagic acid, hydroxygallic acid, luteolin, quercetin, naringenin, kaempferol, isorhamnetin, dimethoxyluteolin, and rhamnetin. These compounds had two main flavor perceptions, i.e. astringent, and bitter.

COMDECOM: predicting the lifetime of screening compounds in DMSO solution.

PubMed

Zitha-Bovens, Emrin; Maas, Peter; Wife, Dick; Tijhuis, Johan; Hu, Qian-Nan; Kleinöder, Thomas; Gasteiger, Johann

2009-06-01

The technological evolution of the 1990s in both combinatorial chemistry and high-throughput screening created the demand for rapid access to the compound deck to support the screening process. The common strategy within the pharmaceutical industry is to store the screening library in DMSO solution. Several studies have shown that a percentage of these compounds decompose in solution, varying from a few percent of the total to a substantial part of the library. In the COMDECOM (COMpound DECOMposition) project, the compound stability of screening compounds in DMSO solution is monitored in an accelerated thermal, hydrolytic, and oxidative decomposition program. A large database with stability data is collected, and from this database, a predictive model is being developed. The aim of this program is to build an algorithm that can flag compounds that are likely to decompose-information that is considered to be of utmost importance (e.g., in the compound acquisition process and when evaluation screening results of library compounds, as well as in the determination of optimal storage conditions).

Superhard composite materials including compounds of carbon and nitrogen deposited on metal and metal nitride carbide and carbonitride

DOEpatents

Wong, M.S.; Li, D.; Chung, Y.W.; Sproul, W.D.; Xi Chu; Barnett, S.A.

1998-03-10

A composite material having high hardness comprises a carbon nitrogen compound, such as CN{sub x} where x is greater than 0.1 and up to 1.33, deposited on a metal or metal compound selected to promote deposition of substantially crystalline CN{sub x}. The carbon nitrogen compound is deposited on a crystal plane of the metal or metal compound sufficiently lattice-matched with a crystal plane of the carbon nitrogen compound that the carbon nitrogen compound is substantially crystalline. A plurality of layers of the compounds can be formed in alternating sequence to provide a multi-layered, superlattice coating having a coating hardness in the range of 45--55 GPa, which corresponds to the hardness of a BN coating and approaches that of a diamond coating. 10 figs.

Superhard composite materials including compounds of carbon and nitrogen deposited on metal and metal nitride, carbide and carbonitride

DOEpatents

Wong, M.S.; Li, D.; Chung, Y.W.; Sproul, W.D.; Chu, X.; Barnett, S.A.

1998-07-07

A composite material having high hardness comprises a carbon nitrogen compound, such as CN{sub x} where x is greater than 0.1 and up to 1.33, deposited on a metal or metal compound selected to promote deposition of substantially crystalline CN{sub x}. The carbon nitrogen compound is deposited on a crystal plane of the metal or metal compound sufficiently lattice-matched with a crystal plane of the carbon nitrogen compound that the carbon nitrogen compound is substantially crystalline. A plurality of layers of the compounds can be formed in alternating sequence to provide a multi-layered, superlattice coating having a coating hardness in the range of 45--55 GPa, which corresponds to the hardness of a BN coating and approaches that of a diamond coating. 10 figs.

Energy and Biocides Storage Compounds: Synthesis and Characterization of Energetic Bridged Bis(triiodoazoles).

PubMed

He, Chunlin; Zhao, Gang; Hooper, Joseph P; Shreeve, Jean'ne M

2017-11-06

Energetic bridged triiodopyrazoles and triiodoimidazoles were designed and synthsized by reacting potassium triiodopyrazolate or triiodoimidazolate with corresponding dichloro compounds. All compounds were fully characterized by 1 H and 13 C NMR spectroscopy, IR spectroscopy, and elemental analyses. The structure of compound 1 was further confirmed by single-crystal X-ray diffraction. All of the compounds exhibit good thermal stability with decomposition temperatures between 199 and 270 °C and high densities ranging from 2.804 to 3.358 g/cm 3 . The detonation performances and the detonation products were calculated by CHEETAH 7. Compound 3 (D v = 4765 m s -1 ; P = 17.9 GPa) and compound 7 (D v = 4841 m s -1 ; P = 18.5 GPa) show comparable detonation pressure to TNT, and high iodine content makes them promising as energy and biocides storage compounds.

Superhard composite materials including compounds of carbon and nitrogen deposited on metal and metal nitride, carbide and carbonitride

DOEpatents

Wong, Ming-Show; Li, Dong; Chung, Yip-Wah; Sproul, William D.; Chu, Xi; Barnett, Scott A.

1998-01-01

A composite material having high hardness comprises a carbon nitrogen compound, such as CN.sub.x where x is greater than 0.1 and up to 1.33, deposited on a metal or metal compound selected to promote deposition of substantially crystalline CN.sub.x. The carbon nitrogen compound is deposited on a crystal plane of the metal or metal compound sufficiently lattice-matched with a crystal plane of the carbon nitrogen compound that the carbon nitrogen compound is substantially crystalline. A plurality of layers of the compounds can be formed in alternating sequence to provide a multi-layered, superlattice coating having a coating hardness in the range of 45-55 GPa, which corresponds to the hardness of a BN coating and approaches that of a diamond coating.

Superhard composite materials including compounds of carbon and nitrogen deposited on metal and metal nitride carbide and carbonitride

DOEpatents

Wong, Ming-Show; Li, Dong; Chung, Yin-Wah; Sproul, William D.; Chu, Xi; Barnett, Scott A.

1998-01-01

A composite material having high hardness comprises a carbon nitrogen compound, such as CN.sub.x where x is greater than 0.1 and up to 1.33, deposited on a metal or metal compound selected to promote deposition of substantially crystalline CN.sub.x. The carbon nitrogen compound is deposited on a crystal plane of the metal or metal compound sufficiently lattice-matched with a crystal plane of the carbon nitrogen compound that the carbon nitrogen compound is substantially crystalline. A plurality of layers of the compounds can be formed in alternating sequence to provide a multi-layered, superlattice coating having a coating hardness in the range of 45-55 GPa, which corresponds to the hardness of a BN coating and approaches that of a diamond coating.

New ligand-based approach for the discovery of antitrypanosomal compounds.

PubMed

Vega, María Celeste; Montero-Torres, Alina; Marrero-Ponce, Yovani; Rolón, Miriam; Gómez-Barrio, Alicia; Escario, José Antonio; Arán, Vicente J; Nogal, Juan José; Meneses-Marcel, Alfredo; Torrens, Francisco

2006-04-01

The antitrypanosomal activity of 10 already synthesized compounds was in silico predicted as well as in vitro and in vivo explored against Trypanosoma cruzi. For the computational study, an approach based on non-stochastic linear fingerprints to the identification of potential antichagasic compounds is introduced. Molecular structures of 66 organic compounds, 28 with antitrypanosomal activity and 38 having other clinical uses, were parameterized by means of the TOMOCOMD-CARDD software. A linear classification function was derived allowing the discrimination between active and inactive compounds with a confidence of 95%. As predicted, seven compounds showed antitrypanosomal activity (%AE>70) against epimastigotic forms of T. cruzi at a concentration of 100mug/mL. After an unspecific cytotoxic assay, three compounds were evaluated against amastigote forms of the parasite. An in vivo test was carried out for one of the studied compounds.

A New Bayesian Approach for Estimating the Presence of a Suspected Compound in Routine Screening Analysis.

PubMed

Woldegebriel, Michael; Vivó-Truyols, Gabriel

2016-10-04

A novel method for compound identification in liquid chromatography-high resolution mass spectrometry (LC-HRMS) is proposed. The method, based on Bayesian statistics, accommodates all possible uncertainties involved, from instrumentation up to data analysis into a single model yielding the probability of the compound of interest being present/absent in the sample. This approach differs from the classical methods in two ways. First, it is probabilistic (instead of deterministic); hence, it computes the probability that the compound is (or is not) present in a sample. Second, it answers the hypothesis "the compound is present", opposed to answering the question "the compound feature is present". This second difference implies a shift in the way data analysis is tackled, since the probability of interfering compounds (i.e., isomers and isobaric compounds) is also taken into account.

Production of rare ginsenosides (compound Mc, compound Y and aglycon protopanaxadiol) by β-glucosidase from Dictyoglomus turgidum that hydrolyzes β-linked, but not α-linked, sugars in ginsenosides.

PubMed

Lee, Gi-Woong; Kim, Kyoung-Rok; Oh, Deok-Kun

2012-09-01

Optimal hydrolytic activity of β-glucosidase from Dictyoglomus turgidum for the ginsenoside Rd was at pH 5.5 and 80 °C, with a half-life of ~11 h. The enzyme hydrolysed β-linked, but not α-linked, sugar moieties of ginsenosides. It produced the rare ginsenosides, aglycon protopanaxadiol (APPD), compounds Y, and Mc, via three unique transformation pathways: Rb(1) → Rd → F(2) → compound K → APPD, Rb(2) → compound Y, and Rc → compound Mc. The enzyme converted 0.5 mM Rb(2) and 0.5 mM Rc to 0.5 mM compound Y and 0.5 mM compound Mc after 3 h, respectively, with molar conversion yields of 100 %.

Synthesis, Antiinflammatory and Antimicrobial Activity of Some New 1-(3-Phenyl-3,4-Dihydro-2H-1,3-Benzoxazin-6-yl)-Ethanone Derivatives

PubMed Central

Akhter, Mymoona; Husain, A.; Akhter, N.; Khan, M. S. Y

2011-01-01

Synthesis of title compounds (4a-j) was carried out by following aminomethylation Mannich reaction. Test compounds were effective in inhibiting edema induced by carrageenan. The percent inhibition obseved was in the range of 25-83.3%. Compound (4c, e, h and j) were also tested for analgesic effect and showed percent protection ranging between 57-65%. All the synthesized compounds were active against E. coli and S. aureus but only compounds (4 b, c, e, i and j) were active against B. subtilis. All these compound were also found active against A. niger. Compound 4j was the most active compound with 83.3% inhibition of edema, 65.35% percent protection and inhibited all the three bacterial strains. PMID:22131632

Analysis of Relative Concentration of Ethanol and Other Odorous Compounds (OCs) Emitted from the Working Surface at a Landfill in China

PubMed Central

Li, Dong; Lu, Wenjing; Liu, Yanjun; Guo, Hanwen; Xu, Sai; Ming, Zhongyuan; Wang, Hongtao

2015-01-01

Estimating odor emissions from landfill sites is a complicated task because of the various chemical and biological species that exist in landfill gases. In this study, the relative concentration of ethanol and other odorous compounds emitted from the working surface at a landfill in China was analyzed. Gas sampling was conducted at the landfill on a number of selected days from March 2012 to March 2014, which represented different periods throughout the two years. A total of 41, 59, 66, 54, 63, 54, 41, and 42 species of odorous compounds were identified and quantified in eight sampling activities, respectively; a number of 86 species of odorous compounds were identified and quantified all together in the study. The measured odorous compounds were classified into six different categories (Oxygenated compounds, Halogenated compounds, Terpenes, Sulfur compounds, Aromatics, and Hydrocarbons). The total average concentrations of the oxygenated compounds, sulfur compounds, aromatics, halogenated compounds, hydrocarbons, and terpenes were 2.450 mg/m3, 0.246 mg/m3, 0.203 mg/m3, 0.319 mg/m3, 0.530 mg/m3, and 0.217 mg/m3, respectively. The relative concentrations of 59 odorous compounds with respect to the concentration of ethyl alcohol (1000 ppm) were determined. The dominant contaminants that cause odor pollution around the landfill are ethyl sulfide, methyl mercaptan, acetaldehyde, and hydrogen sulfide; dimethyl disulfide and dimethyl sulfide also contribute to the pollution to a certain degree. PMID:25769100

Antitumor activity of a novel and orally available inhibitor of serine palmitoyltransferase

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yaguchi, Masahiro; Shibata, Sachio; Satomi, Yoshinori

Metabolic reprogramming is an essential hallmark of neoplasia. Therefore, targeting cancer metabolism, including lipid synthesis, has attracted much interest in recent years. Serine palmitoyltransferase (SPT) plays a key role in the initial and rate-limiting step of de novo sphingolipid biosynthesis, and inhibiting SPT activity prevents the proliferation of certain cancer cells. Here, we identified a novel and orally available SPT inhibitor, compound-2. Compound-2 showed an anti-proliferative effect in several cancer cell models, reducing the levels of the sphingolipids ceramide and sphingomyelin. In the presence of compound-2, exogenously added S1P partially compensated the intracellular sphingolipid levels through the salvage pathway bymore » partially rescuing compound-2-induced cytotoxicity. This suggested that the mechanism underlying the anti-proliferative effect of compound-2 involved the reduction of sphingolipid levels. Indeed, compound-2 promoted multinuclear formation with reduced endogenous sphingomyelin levels specifically in a compound-2-sensitive cell line, indicating that the effect was induced by sphingolipid reduction. Furthermore, compound-2 showed potent antitumor activity without causing significant body weight loss in the PL-21 acute myeloid leukemia mouse xenograft model. Therefore, SPT may be an attractive therapeutic anti-cancer drug target for which compound-2 may be a promising new drug. - Highlights: • We discovered compound-2, a novel and orally available SPT inhibitor. • Compound-2 was cytotoxic against PL-21 acute myeloid leukemia cells. • Compound-2 showed antitumor activity in the PL-21 mouse xenograft model.« less

Semantically Transparent and Opaque Compounds in German Noun-Phrase Production: Evidence for Morphemes in Speaking.

PubMed

Lorenz, Antje; Zwitserlood, Pienie

2016-01-01

This study examines the lexical representation and processing of noun-noun compounds and their grammatical gender during speech production in German, a language that codes for grammatical gender (masculine, feminine, and neuter). Using a picture-word interference paradigm, participants produced determiner-compound noun phrases in response to pictures, while ignoring written distractor words. Compound targets were either semantically transparent (e.g., birdhouse) or opaque (e.g., hotdog), and their constituent nouns either had the same or a different gender (internal gender match). Effects of gender-congruent but otherwise unrelated distractor nouns, and of two morphologically related distractors corresponding to the first or second constituent were assessed relative to a completely unrelated, gender-incongruent distractor baseline. Both constituent distractors strongly facilitated compound naming, and these effects were independent of the targets' semantic transparency. This supports retrieval of constituent morphemes for semantically transparent and opaque compounds during speech production. Furthermore, gender congruency between compounds and distractors did not speed up naming in general, but interacted with gender match of the compounds' constituent nouns, and their semantic transparency. A significant gender-congruency effect was obtained with semantically transparent compounds, consisting of two constituent nouns of the same gender, only. In principle, this pattern is compatible with a multiple lemma representation account for semantically transparent, but not for opaque compounds. The data also fit with a more parsimonious, holistic representation for all compounds at the lemma level, when differences in co-activation patterns for semantically transparent and opaque compounds are considered.

Practices of pharmacies that compound extemporaneous formulations.

PubMed

Treadway, Angela K; Craddock, Deeatra; Leff, Richard

2007-07-01

A survey was conducted to characterize the standard of practice for extemporaneous pharmaceutical compounding within community and institutional pharmacies. Extemporaneous compounding practices vary among pharmacies. Because of this, the survey inquired specifically about a single pharmaceutical product (caffeine citrate 20 mg/mL) to minimize variability among respondents. Survey questions were written to identify compounding practice variations with (1) policies and procedures, (2) process validation, (3) personnel education, training, and evaluation, (4) expiration dating, (5) storage and handling of compounded prescriptions within the pharmacy, (6) labeling, (7) facilities and equipment, (8) end-product evaluation, (9) handling of sterile products outside of the pharmacy, (10) aseptic technique and product preparation, and (11) documentation. A total of 522 surveys were mailed; 117 completed surveys were returned and included in the analyses. Over half of the pharmacies surveyed were large institutional pharmacies with daily prescriptions exceeding 300. Almost 71% of pharmacies reported having policies and procedures for compounding and providing compounding training for staff. Almost one third of the pharmacies that responded did not have compounding policies and procedures and did not provide staff training. For those pharmacies that provided training, the methods used were diverse (e.g., lectures and videotapes, external certificate programs). Formulations used to compound caffeine appeared to be diverse as evidenced by the varied addition of inactive ingredients. A survey of compounding pharmacies found variability in overall compounding practices and training and in practices specifically related to compounding preparations of caffeine citrate.

Occurrence of Organic Wastewater Compounds in Selected Surface-Water Supplies, Triangle Area of North Carolina, 2002-2005

USGS Publications Warehouse

Giorgino, M.J.; Rasmussen, R.B.; Pfeifle, C.M .

2007-01-01

Selected organic wastewater compounds, such as household, industrial, and agricultural-use compounds, sterols, pharmaceuticals, and antibiotics, were measured at eight sites classified as drinking-water supplies in the Triangle Area of North Carolina. From October 2002 through July 2005, seven of the sites were sampled twice, and one site was sampled 28 times, for a total of 42 sets of environmental samples. Samples were analyzed for as many as 126 compounds using three laboratory analytical methods. These methods were developed by the U.S. Geological Survey to detect low levels (generally less than or equal to 1.0 microgram per liter) of the target compounds in filtered water. Because analyses were conducted on filtered samples, the results presented in this report may not reflect the total concentration of organic wastewater compounds in the waters that were sampled. Various quality-control samples were used to quality assure the results in terms of method performance and possible laboratory or field contamination. Of the 108 organic wastewater compounds that met method performance criteria, 24 were detected in at least one sample during the study. These 24 compounds included 3 pharmaceutical compounds, 6 fire retardants and plasticizers, 3 antibiotics, 3 pesticides, 6 fragrances and flavorants, 1 disinfectant, and 2 miscellaneous-use compounds, all of which likely originated from a variety of domestic, industrial, and agricultural sources. The 10 most frequently detected compounds included acetyl-hexamethyl tetrahydronaphthalene and hexahydro-hexamethyl cyclopentabenzopyran (synthetic musks that are widely used in personal-care products and are known endocrine disruptors); tri(2-chloroethyl) phosphate, tri(dichloroisopropyl) phosphate, and tributyl phosphate (fire retardants); metolachlor (herbicide); caffeine (nonprescription stimulant); cotinine (metabolite of nicotine); acetaminophen (nonprescription analgesic); and sulfamethoxazole (prescription antibiotic). The occurrence and distribution of organic wastewater compounds varied considerably among sampling sites, but at least one compound was detected at every location. The most organic wastewater compounds (19) were detected at the Neuse River above U.S. 70 at Smithfield, where two-thirds of the total number of samples were collected. The fewest organic wastewater compounds (1) were detected at the Eno River at Hillsborough. The detection of multiple organic wastewater compounds was common, with a median of 3.5 and as many as 12 compounds observed in individual samples. Some compounds, including acetaminophen, cotinine, tri(2-chloroethyl) phosphate, and metolachlor, were detected at numerous sites and in numerous samples, indicating that they are widely distributed in the environment. Other organic wastewater compounds, including acetyl-hexamethyl tetrahydronaphthalene and hexahydro-hexamethyl cyclopentabenzopyran, were detected in numerous samples but at only one location, indicating that sources of these compounds are more site specific. Results indicate that municipal wastewater may be a source of antibiotics and synthetic musks; however, the three sites in this study that are located downstream from wastewater discharges also receive runoff from agricultural, urban, and rural residential lands. Source identification was not an objective of this study. Concentrations of individual compounds generally were less than 0.5 microgram per liter. No concentrations exceeded Federal drinking-water standards or health advisories, nor water-quality criteria established by the State of North Carolina; however, such criteria are available for only a few of the compounds that were studied. Compared with other surface waters that have been sampled across the United States, the Triangle Area water-supply sites had fewer detections of organic wastewater compounds; however, differences in study design and analytical methods used among studies must be considered when mak

Structural and dynamical studies of molecular and network forming chalcogenide glasses and supercooled liquids with NMR and Raman spectroscopy

NASA Astrophysics Data System (ADS)

Gjersing, Erica Lee

The techniques of Nuclear Magnetic Resonance (NMR) and Raman spectroscopy have been employed to study structure and dynamics in Ge-Se, Ge/As-Te, and As-S binary and complex Ge-As-Te and P-As-S ternary chalcogenide glasses. Structural studies were conducted on Ge-Se glasses and on binary Ge/As-Te and ternary Ge-As-Te systems. The structure of the GexSe100-x glass series, with 5≤x≤33, is investigated with 77Se Magic Angle Spinning (MAS) NMR and then compared with three different proposed structural models. For the binary Ge-Te and As-Te and ternary Ge-As-Te glass systems the structure is studied using Raman spectroscopy and correlated with physical properties such as molar volume, viscosity, optical band gap and thermophysical properties. Studies on glass transition dynamics were conducted on systems with a range of structural features including an As4S3 inorganic molecular glass former, an As-P-S system where molecules are bonded to the As-S network, and network glasses in the Ge-Se system. Timescales of the rotational dynamics of As4S3 cage molecules in the molecular As-sulfide glass and supercooled liquid show remarkably large decoupling from the timescales of viscous flow and shear relaxation at temperatures below and near Tg (312K). Next, the dynamic behavior of a (As 2S3)90(P2S5)10 glass, which is proposed to consist of As2P2S8 molecular structures which are connected to an As-S network, is investigated with 31P NMR. The rotational dynamics of selenium chains in network forming GexSe100-x glasses and supercooled liquids with 5≤x≤23 are investigated with variable temperature 77Se NMR spectroscopy to determine the relationship between rigidity percolation and dynamic behavior. The timescale of the motion of the Se atoms is observed to be nearly identical for x≤17 and ≤2.36. However, for the x=20 and 23 compositions where ≤2.4, above the rigidity percolation threshold, the timescale slows down abruptly. Finally, the Ge20Se 80 glass and supercooled liquid have been the focus of a variable temperature Raman spectroscopy study to investigate the vibrational mode softening behavior and the importance of vibrational entropy in glass transition.

Is free halogen necessary for disinfection?

PubMed Central

Williams, D E; Elder, E D; Worley, S D

1988-01-01

The principle of Le Chatelier was used in demonstrating that 3-chloro-4,4-dimethyl-2-oxazolidinone (compound 1) itself kills Staphylococcus aureus rather than the very small amount of free chlorine in hydrolysis equilibrium with compound 1. On the other hand, when the N-bromo analog of compound 1 (compound 1B) was used as the disinfectant, the mixture of combined compound 1B and free bromine formed in the hydrolysis equilibrium provided disinfection. When the hydrolysis equilibrium for 1B was suppressed to the level at which a negligible amount of free bromine remained in solution, combined compound 1B was much more efficacious than combined compound 1 at killing S. aureus. PMID:3202636

Is free halogen necessary for disinfection?

PubMed

Williams, D E; Elder, E D; Worley, S D

1988-10-01

The principle of Le Chatelier was used in demonstrating that 3-chloro-4,4-dimethyl-2-oxazolidinone (compound 1) itself kills Staphylococcus aureus rather than the very small amount of free chlorine in hydrolysis equilibrium with compound 1. On the other hand, when the N-bromo analog of compound 1 (compound 1B) was used as the disinfectant, the mixture of combined compound 1B and free bromine formed in the hydrolysis equilibrium provided disinfection. When the hydrolysis equilibrium for 1B was suppressed to the level at which a negligible amount of free bromine remained in solution, combined compound 1B was much more efficacious than combined compound 1 at killing S. aureus.

Method for loading lipsomes with ionizable phosphorylated hydrophobic compounds, pharmaceutical preparations and a method for administering the preparations

DOEpatents

Mehlhorn, R.J.

1998-10-27

A method of entrapping ionizable compounds, preferably phosphorylated hydrophobic compounds, into liposomes having transmembrane gradients is disclosed. The procedures involve forming liposomes in an acidic medium or a basic medium, adding to the acidic medium a cationic compound or to the basic medium an anionic compound and then adding a base to the cationic-containing medium or an acid to the anionic-containing medium, thereby inducing the ionizable compound into the liposomes` internal aqueous phase. The compound-entrapped liposomes prepared in accordance with the disclosed methods may be used as pharmaceutical preparations. Methods of administering such pharmaceutical preparations are also disclosed. 2 figs.

Enhanced formulations for neutralization of chemical, biological and industrial toxants

DOEpatents

Tucker, Mark D [Albuqueque, NM

2008-06-24

An enhanced formulation and method of making that neutralizes the adverse health effects of both chemical and biological compounds, especially chemical warfare (CW) and biological warfare (BW) agents, and toxic industrial chemicals. The enhanced formulation according to the present invention is non-toxic and non-corrosive and can be delivered by a variety of means and in different phases. The formulation provides solubilizing compounds that serve to effectively render the chemical and biological compounds, particularly CW and BW compounds, susceptible to attack, and at least one reactive compound that serves to attack (and detoxify or kill) the compound. The formulation includes at least one solubilizing agent, a reactive compound, a bleaching activator and water.

Organic electronic devices using phthalimide compounds

DOEpatents

Hassan, Azad M.; Thompson, Mark E.

2010-09-07

Organic electronic devices comprising a phthalimide compound. The phthalimide compounds disclosed herein are electron transporters with large HOMO-LUMO gaps, high triplet energies, large reduction potentials, and/or thermal and chemical stability. As such, these phthalimide compounds are suitable for use in any of various organic electronic devices, such as OLEDs and solar cells. In an OLED, the phthalimide compounds may serve various functions, such as a host in the emissive layer, as a hole blocking material, or as an electron transport material. In a solar cell, the phthalimide compounds may serve various functions, such as an exciton blocking material. Various examples of phthalimide compounds which may be suitable for use in the present invention are disclosed.

Organic electronic devices using phthalimide compounds

DOEpatents

Hassan, Azad M.; Thompson, Mark E.

2012-10-23

Organic electronic devices comprising a phthalimide compound. The phthalimide compounds disclosed herein are electron transporters with large HOMO-LUMO gaps, high triplet energies, large reduction potentials, and/or thermal and chemical stability. As such, these phthalimide compounds are suitable for use in any of various organic electronic devices, such as OLEDs and solar cells. In an OLED, the phthalimide compounds may serve various functions, such as a host in the emissive layer, as a hole blocking material, or as an electron transport material. In a solar cell, the phthalimide compounds may serve various functions, such as an exciton blocking material. Various examples of phthalimide compounds which may be suitable for use in the present invention are disclosed.

Organic electronic devices using phthalimide compounds

DOEpatents

Hassan, Azad M.; Thompson, Mark E.

2013-03-19

Organic electronic devices comprising a phthalimide compound. The phthalimide compounds disclosed herein are electron transporters with large HOMO-LUMO gaps, high triplet energies, large reduction potentials, and/or thermal and chemical stability. As such, these phthalimide compounds are suitable for use in any of various organic electronic devices, such as OLEDs and solar cells. In an OLED, the phthalimide compounds may serve various functions, such as a host in the emissive layer, as a hole blocking material, or as an electron transport material. In a solar cell, the phthalimide compounds may serve various functions, such as an exciton blocking material. Various examples of phthalimide compounds which may be suitable for use in the present invention are disclosed.

Process for preparing phthalocyanine polymer from imide containing bisphthalonitrile

NASA Technical Reports Server (NTRS)

Achar, Bappalige N. (Inventor); Fohlen, George M. (Inventor); Parker, John A. (Inventor)

1987-01-01

Imide-linked bisphthalonitrile compounds are prepared by combining a dicyano aromatic diamine and an organic dianhydride to produce an amic acid linked bisphthalonitrile compound. The amic acid linked bisphthalonitrile compound is dehydrocyclized to produce the imide-linked bisphthalonitrile compounds. The imide-linked bisphthalonitrile compounds may be polymerized to produce a phythalocyanine polymer by heating the imide-linked bisphthalonitrile compound, either alone or in the presence of a metal powder or a metal salt. These compounds are useful in the coating, laminating and molding arts. The polymers are useful in composite matrix resins where increased fire resistance, toughness and resistance to moisture are required, particularly as secondary structures in aircraft and spacecraft.

Deuterium permeation through EPDM rubber compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zapp, P.E.

1988-01-01

The permeation of deuterium through a specially formulated compound of ethylene propylene diene rubber was measured in the temperature range of 26/degree/C to 120/degree/C. The results were similar to permeation through two commercial compounds of this elastomer. Permeation was reduced after gamma irradiation (in the presence of hydrogen gas to simulate a tritium exposure). However the reduction was smaller than that experienced by the two commercial compounds. Radiation damage is apparently less severe in the special compound. It is possible that mechanical properties such as compression set may be influenced less by ionizing radiation in this compound as compared withmore » the commercial compounds. 4 figs., 1 tab.« less

Prioritizing pesticide compounds for analytical methods development

USGS Publications Warehouse

Norman, Julia E.; Kuivila, Kathryn; Nowell, Lisa H.

2012-01-01

The U.S. Geological Survey (USGS) has a periodic need to re-evaluate pesticide compounds in terms of priorities for inclusion in monitoring and studies and, thus, must also assess the current analytical capabilities for pesticide detection. To meet this need, a strategy has been developed to prioritize pesticides and degradates for analytical methods development. Screening procedures were developed to separately prioritize pesticide compounds in water and sediment. The procedures evaluate pesticide compounds in existing USGS analytical methods for water and sediment and compounds for which recent agricultural-use information was available. Measured occurrence (detection frequency and concentrations) in water and sediment, predicted concentrations in water and predicted likelihood of occurrence in sediment, potential toxicity to aquatic life or humans, and priorities of other agencies or organizations, regulatory or otherwise, were considered. Several existing strategies for prioritizing chemicals for various purposes were reviewed, including those that identify and prioritize persistent, bioaccumulative, and toxic compounds, and those that determine candidates for future regulation of drinking-water contaminants. The systematic procedures developed and used in this study rely on concepts common to many previously established strategies. The evaluation of pesticide compounds resulted in the classification of compounds into three groups: Tier 1 for high priority compounds, Tier 2 for moderate priority compounds, and Tier 3 for low priority compounds. For water, a total of 247 pesticide compounds were classified as Tier 1 and, thus, are high priority for inclusion in analytical methods for monitoring and studies. Of these, about three-quarters are included in some USGS analytical method; however, many of these compounds are included on research methods that are expensive and for which there are few data on environmental samples. The remaining quarter of Tier 1 compounds are high priority as new analytes. The objective for analytical methods development is to design an integrated analytical strategy that includes as many of the Tier 1 pesticide compounds as possible in a relatively few, cost-effective methods. More than 60 percent of the Tier 1 compounds are high priority because they are anticipated to be present at concentrations approaching levels that could be of concern to human health or aquatic life in surface water or groundwater. An additional 17 percent of Tier 1 compounds were frequently detected in monitoring studies, but either were not measured at levels potentially relevant to humans or aquatic organisms, or do not have benchmarks available with which to compare concentrations. The remaining 21 percent are pesticide degradates that were included because their parent pesticides were in Tier 1. Tier 1 pesticide compounds for water span all major pesticide use groups and a diverse range of chemical classes, with herbicides and their degradates composing half of compounds. Many of the high priority pesticide compounds also are in several national regulatory programs for water, including those that are regulated in drinking water by the U.S. Environmental Protection Agency under the Safe Drinking Water Act and those that are on the latest Contaminant Candidate List. For sediment, a total of 175 pesticide compounds were classified as Tier 1 and, thus, are high priority for inclusion in analytical methods available for monitoring and studies. More than 60 percent of these compounds are included in some USGS analytical method; however, some are spread across several research methods that are expensive to perform, and monitoring data are not extensive for many compounds. The remaining Tier 1 compounds for sediment are high priority as new analytes. The objective for analytical methods development for sediment is to enhance an existing analytical method that currently includes nearly half of the pesticide compounds in Tier 1 by adding as many additional Tier 1 compounds as are analytically compatible. About 35 percent of the Tier 1 compounds for sediment are high priority on the basis of measured occurrence. A total of 74 compounds, or 42 percent, are high priority on the basis of predicted likelihood of occurrence according to physical-chemical properties, and either have potential toxicity to aquatic life, high pesticide useage, or both. The remaining 22 percent of Tier 1 pesticide compounds were either degradates of Tier 1 parent compounds or included for other reasons. As with water, the Tier 1 pesticide compounds for sediment are distributed across the major pesticide-use groups; insecticides and their degradates are the largest fraction, making up 45 percent of Tier 1. In contrast to water, organochlorines, at 17 percent, are the largest chemical class for Tier 1 in sediment, which is to be expected because there is continued widespread detection in sediments of persistent organochlorine pesticides and their degradates at concentrations high enough for potential effects on aquatic life. Compared to water, there are fewer available benchmarks with which to compare contaminant concentrations in sediment, but a total of 19 Tier 1 compounds have at least one sediment benchmark or screening value for aquatic organisms. Of the 175 compounds in Tier 1, 77 percent have high aquatic-life toxicity, as defined for this process. This evaluation of pesticides and degradates resulted in two lists of compounds that are priorities for USGS analytical methods development, one for water and one for sediment. These lists will be used as the basis for redesigning and enhancing USGS analytical capabilities for pesticides in order to capture as many high-priority pesticide compounds as possible using an economically feasible approach.

In situ catalytic hydrogenation of model compounds and biomass-derived phenolic compounds for bio-oil upgrading

Treesearch

Junfeng Feng; Zhongzhi Yang; Chung-yun Hse; Qiuli Su; Kui Wang; Jianchun Jiang; Junming Xu

2017-01-01

The renewable phenolic compounds produced by directional liquefaction of biomass are a mixture of complete fragments decomposed from native lignin. These compounds are unstable and difficult to use directly as biofuel. Here, we report an efficient in situ catalytic hydrogenation method that can convert phenolic compounds into saturated cyclohexanes. The process has...

The Mental Representation of Verb-Noun Compounds in Italian: Evidence from a Multiple Single-Case Study in Aphasia

ERIC Educational Resources Information Center

Mondini, Sara; Luzzatti, Claudio; Zonca, Giusy; Pistarini, Caterina; Semenza, Carlo

2004-01-01

This study seeks information on the mental representation of Verb-Noun (VN) nominal compounds through neuropsychological methods. The lexical retrieval of compound nouns is tested in 30 aphasic patients using a visual confrontation naming task. The target names are VN compounds, Noun-Noun (NN) compounds, and long morphologically simple nouns…

Targeting the epigenome: Screening bioactive compounds that regulate histone deacetylase activity

PubMed Central

Godoy, Luis D.; Lucas, Julianna E.; Bender, Abigail J.; Romanick, Samantha S.; Ferguson, Bradley S.

2017-01-01

Scope Nutrigenomics is a rapidly expanding field that elucidates the link between diet-genome interactions. Recent evidence demonstrates that regulation of the epigenome, and in particular inhibition of HDACs, impact pathogenetic mechanisms involved in chronic disease. Few studies, to date, have screened libraries of bioactive compounds that act as epigenetic modifiers. This study screened a library of 131 natural compounds to determine bioactive compounds that inhibit Zn-dependent HDAC activity. Methods and results Using class-specific HDAC substrates, we screened 131 natural compounds for HDAC activity in bovine cardiac tissue. From this screen, we identified 18 bioactive compound HDAC inhibitors. Using our class-specific HDAC substrates, we next screened these 18 bioactive compounds against recombinant HDAC proteins. Consistent with inhibition of HDAC activity, these compounds were capable of inhibiting activity of individual HDAC isoforms. Lastly, we report that treatment of H9c2 cardiac myoblasts with bioactive HDAC inhibitors was sufficient to increase lysine acetylation as assessed via immunoblot. Conclusion This study provided the first step in identifying multiple bioactive compound HDAC inhibitors. Taken together, this report sets the stage for future exploration of these bioactive compounds as epigenetic regulators to potentially ameliorate chronic disease. PMID:27981795

Design and implementation of an automated compound management system in support of lead optimization.

PubMed

Quintero, Catherine; Kariv, Ilona

2009-06-01

To meet the needs of the increasingly rapid and parallelized lead optimization process, a fully integrated local compound storage and liquid handling system was designed and implemented to automate the generation of assay-ready plates directly from newly submitted and cherry-picked compounds. A key feature of the system is the ability to create project- or assay-specific compound-handling methods, which provide flexibility for any combination of plate types, layouts, and plate bar-codes. Project-specific workflows can be created by linking methods for processing new and cherry-picked compounds and control additions to produce a complete compound set for both biological testing and local storage in one uninterrupted workflow. A flexible cherry-pick approach allows for multiple, user-defined strategies to select the most appropriate replicate of a compound for retesting. Examples of custom selection parameters include available volume, compound batch, and number of freeze/thaw cycles. This adaptable and integrated combination of software and hardware provides a basis for reducing cycle time, fully automating compound processing, and ultimately increasing the rate at which accurate, biologically relevant results can be produced for compounds of interest in the lead optimization process.

Process for preparing a chemical compound enriched in isotope content. [nitrogen 15-enriched nitric acid

DOEpatents

Michaels, E.D.

1981-02-25

A process to prepare a chemical enriched in isotope content includes: a chemical exchange reaction between a first and second compound which yields an isotopically enriched first compound and an isotopically depleted second compound; the removal of a portion of the first compound as product and the removal of a portion of the second compound as spent material; the conversion of the remainder of the first compound to the second compound for reflux at the product end of the chemical exchange reaction region; the conversion of the remainder of the second compound to the first compound for reflux at the spent material end of the chemical exchange region; and the cycling of the additional chemicals produced by one conversion reaction to the other conversion reaction, for consumption therein. One of the conversion reactions is an oxidation reaction, and the energy that it yields is used to drive the other conversion reaction, a reduction. The reduction reaction is carried out in a solid polymer electrolyte electrolytic reactor. The overall process is energy efficient and yields no waste by-products. A particular embodiment of the process in the production of nitrogen-15-enriched nitric acid.

DNA-encoded libraries - an efficient small molecule discovery technology for the biomedical sciences.

PubMed

Kunig, Verena; Potowski, Marco; Gohla, Anne; Brunschweiger, Andreas

2018-06-27

DNA-encoded compound libraries are a highly attractive technology for the discovery of small molecule protein ligands. These compound collections consist of small molecules covalently connected to individual DNA sequences carrying readable information about the compound structure. DNA-tagging allows for efficient synthesis, handling and interrogation of vast numbers of chemically synthesized, drug-like compounds. They are screened on proteins by an efficient, generic assay based on Darwinian principles of selection. To date, selection of DNA-encoded libraries allowed for the identification of numerous bioactive compounds. Some of these compounds uncovered hitherto unknown allosteric binding sites on target proteins; several compounds proved their value as chemical biology probes unraveling complex biology; and the first examples of clinical candidates that trace their ancestry to a DNA-encoded library were reported. Thus, DNA-encoded libraries proved their value for the biomedical sciences as a generic technology for the identification of bioactive drug-like molecules numerous times. However, large scale experiments showed that even the selection of billions of compounds failed to deliver bioactive compounds for the majority of proteins in an unbiased panel of target proteins. This raises the question of compound library design.

Targeting the epigenome: Screening bioactive compounds that regulate histone deacetylase activity.

PubMed

Godoy, Luis D; Lucas, Julianna E; Bender, Abigail J; Romanick, Samantha S; Ferguson, Bradley S

2017-04-01

Nutrigenomics is a rapidly expanding field that elucidates the link between diet-genome interactions. Recent evidence demonstrates that regulation of the epigenome, and in particular inhibition of histone deacetylases (HDACs), impact pathogenetic mechanisms involved in chronic disease. Few studies, to date, have screened libraries of bioactive compounds that act as epigenetic modifiers. This study screened a library of 131 natural compounds to determine bioactive compounds that inhibit Zn-dependent HDAC activity. Using class-specific HDAC substrates, we screened 131 natural compounds for HDAC activity in bovine cardiac tissue. From this screen, we identified 18 bioactive compound HDAC inhibitors. Using our class-specific HDAC substrates, we next screened these 18 bioactive compounds against recombinant HDAC proteins. Consistent with inhibition of HDAC activity, these compounds were capable of inhibiting activity of individual HDAC isoforms. Lastly, we report that treatment of H9c2 cardiac myoblasts with bioactive HDAC inhibitors was sufficient to increase lysine acetylation as assessed via immunoblot. This study provided the first step in identifying multiple bioactive compound HDAC inhibitors. Taken together, this report sets the stage for future exploration of these bioactive compounds as epigenetic regulators to potentially ameliorate chronic disease. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Energy gap formation mechanism through the interference phenomena of electrons in face-centered cubic elements and compounds with the emphasis on half-Heusler and Heusler compounds

NASA Astrophysics Data System (ADS)

Mizutani, U.; Sato, H.

2018-05-01

Many face-centred cubic elements and compounds with the number of atoms per unit cell N equal to 8, 12 and 16 are known to be stabilised by forming either a band gap or a pseudogap at the Fermi level. They are conveniently expressed as cF8, cF12 and cF16, respectively, in the Pearson symbol. From the cF8 family, we worked on three tetravalent elements C (diamond), Si and Ge, SZn-type AsGa compound and NaCl-type compounds like BiLu, AsSc, etc. From the cF12 family, more than 80 compounds were selected, with a particular emphasis on ABC- and half-Heusler-type ternary equiatomic compounds. Among cF16 compounds, both the Heusler compounds ABC2 and Zintl compounds were studied. We revealed that, regardless of whether or not the transition metal (TM) and/or rare-earth (RE) elements are involved as constituent elements, the energy gap formation mechanism for cF8, cF12 and cF16 compounds can be universally discussed in terms of interference phenomenon of itinerant electrons with set of reciprocal lattice planes with ? = 8, 11 and 12, where ? refers to square of the critical reciprocal of lattice vector of an fcc lattice. The number of itinerant electrons per unit cell, e/uc, for all these band gap/pseudogap-bearing compounds is found to fall on a universal line called "3/2-power law" when plotted against ? on a logarithmic scale. This proves the validity of the fulfilment of the interference condition ? in conformity with other pseudogap compounds with different crystal symmetries and different sizes of the unit cell reported in literature.

Influence of Various Phenolic Compounds on Properties of Gelatin Film Prepared from Horse Mackerel Trachurus japonicus Scales.

PubMed

Le, Thuy; Maki, Hiroki; Okazaki, Emiko; Osako, Kazufumi; Takahashi, Kigen

2018-06-15

Influence of various phenolic compounds on physical properties and antioxidant activity of gelatin film from horse mackerel Trachurus japonicus scales was investigated. Tensile strength (TS) of the film was enhanced whereas elongation at break was declined by adding 1% to 5% phenolic compounds. Rutin was the most effective to improve the TS compared to the other tested phenolic compounds including ferulic acid, caffeic acid, gallic acid, and catechin. Gelatin films with the phenolic compounds showed the excellent UV barrier properties. FTIR spectra exhibited that wavenumber of amide-A band of films decreased with formation of hydrogen bonding between amino groups of gelatin and hydroxyl groups of the phenolic compounds. Gelatin film incorporated with rutin which has the largest number of hydroxyl groups among the tested compounds demonstrated the lowest wavenumber for the amide-A peak. It is indicated that hydroxyl groups contained in the phenolic compounds contribute to formation of hydrogen bonds involved in improvement of the mechanical properties of the films. The incorporation of the phenolic compounds with gelatin films also led to the increasing of total phenolic contents and DPPH radical scavenging activities. Thus, it is concluded that phenolic compounds can promote the quality of gelatin film. Properties of gelatin film derived from horse mackerel scales can be improved by adding of phenolic compounds. Phenolic compounds containing a large number of hydroxyl groups should be selected to enhance physical properties of the gelatin film. A biodegradable film prepared from horse mackerel gelatin incorporated with phenolic compounds, which has good physical properties and antioxidant properties, can solve environmental problems caused by synthetic plastic materials. © 2018 Institute of Food Technologists®.

Update on medical and regulatory issues pertaining to compounded and FDA-approved drugs, including hormone therapy

PubMed Central

Pinkerton, JoAnn V.; Pickar, James H.

2016-01-01

Abstract Objective: We review the historical regulation of drug compounding, concerns about widespread use of non-Food and Drug Admiistration (FDA)-approved compounded bioidentical hormone therapies (CBHTs), which do not have proper labeling and warnings, and anticipated impact of the 2013 Drug Quality and Security Act (DQSA) on compounding. Methods: US government websites were searched for documents concerning drug compounding regulation and oversight from 1938 (passage of Federal Food, Drug, and Cosmetic Act [FDCA]) through 2014, including chronologies, Congressional testimony, FDA guidelines and enforcements, and reports. The FDCA and DQSA were reviewed. PubMed and Google were searched for articles on compounded drugs, including CBHT. Results: Congress explicitly granted the FDA limited oversight of compounded drugs in a 1997 amendment to the FDCA, but the FDA has encountered obstacles in exercising that authority. After 64 patient deaths and 750 adversely affected patients from the 2012 meningitis outbreak due to contaminated compounded steroid injections, Congress passed the DQSA, authorizing the FDA to create a voluntary registration for facilities that manufacture and distribute sterile compounded drugs in bulk and reinforcing FDCA regulations for traditional compounding. Given history and current environment, concerns remain about CBHT product regulation and their lack of safety and efficacy data. Conclusions: The DQSA and its reinforcement of §503A of the FDCA solidifies FDA authority to enforce FDCA provisions against compounders of CBHT. The new law may improve compliance and accreditation by the compounding industry; support state and FDA oversight; and prevent the distribution of misbranded, adulterated, or inconsistently compounded medications, and false and misleading claims, thus reducing public health risk. PMID:26418479

Host compounds for red phosphorescent OLEDs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xia, Chuanjun; Cheon, Kwang -Ohk

2015-08-25

Novel compounds containing a triphenylene moiety linked to an .alpha..beta. connected binaphthyl ring system are provided. These compounds have surprisingly good solubility in organic solvents and are useful as host compounds in red phosphorescent OLEDs.

Diazo compounds in the chemistry of fullerenes

NASA Astrophysics Data System (ADS)

Tuktarov, Airat R.; Dzhemilev, Usein M.

2010-09-01

Experimental and theoretical data on the reactions of different diazo compounds (diazomethane, its derivatives, cyclic diazo compounds and diazocarbonyl compounds) with fullerenes are summarized. The structures and stereochemistry of cycloadducts formed in these reactions are considered.

Method for purifying bidentate organophosphorus compounds

DOEpatents

Schulz, Wallace W.

1977-01-01

Bidentate organophosphorus compounds useful for extracting actinide elements from acidic nuclear waste solutions are purified of undesirable acidic impurities by contacting the compounds with ethylene glycol which preferentially extracts the impurities found in technical grade bidentate compounds.

Phytochemical investigation and hair growth studies on the rhizomes of Nardostachys jatamansi DC

PubMed Central

Gottumukkala, Venkateswara Rao; Annamalai, Tiruganasambandham; Mukhopadhyay, Triptikumar

2011-01-01

Nardostachys jatamansi DC rhizomes were subjected to extraction, fractionation, and isolation of terpenoid compounds. Three terpenoid compounds were isolated which are nardal, jatamansic acid, and nardin. These compounds were identified based on physical and spectral data (UV, IR,1H and13C NMR, 2D NMR, Mass) and comparison with authentic compounds. The crude extract, fractions, and two of the isolated compounds were tested for their hair growth activity. The hair growth studies showed good activities for the extract, fraction, and the isolated compounds. PMID:21716625

Rh-Catalyzed Intermolecular Reactions of α-Alkyl-α-Diazo Carbonyl Compounds with Selectivity over β-Hydride Migration

PubMed Central

DeAngelis, Andrew; Panish, Robert; Fox, Joseph M.

2016-01-01

CONSPECTUS Rh-carbenes derived from α-diazocarbonyl compounds have found broad utility across a remarkable range of reactivity, including cyclopropanation, cyclopropenation, C–H insertions, heteroatom–H insertions, and ylide forming reactions. However, in contrast to α-aryl or α-vinyl-α-diazocarbonyl compounds, the utility of α-alkyl-α-diazocarbonyl compounds had been moderated by the propensity of such compounds to undergo intramolecular β-hydride migration to give alkene products. Especially challenging had been intermolecular reactions involving α-alkyl-α-diazocarbonyl compounds. PMID:26689221

Heteroaromatic-based electrolytes for lithium and lithium-ion batteries

DOEpatents

Cheng, Gang; Abraham, Daniel P.

2017-04-18

The present invention provides an electrolyte for lithium and/or lithium-ion batteries comprising a lithium salt in a liquid carrier comprising heteroaromatic compound including a five-membered or six-membered heteroaromatic ring moiety selected from the group consisting of a furan, a pyrazine, a triazine, a pyrrole, and a thiophene, the heteroaromatic ring moiety bearing least one carboxylic ester or carboxylic anhydride substituent bound to at least one carbon atom of the heteroaromatic ring. Preferred heteroaromatic ring moieties include pyridine compounds, pyrazine compounds, pyrrole compounds, furan compounds, and thiophene compounds.

Cytotoxic constituents of ethyl acetate fraction from Dianthus superbus.

PubMed

Ding, Chengli; Zhang, Wu; Li, Jie; Lei, Jiachuan; Yu, Jianqing

2013-01-01

The ethyl acetate fraction (EE-DS) from Dianthus superbus was found to possess the cytotoxic activity against cancer cells in previous study. To investigate cytotoxic constituents, the bioassay-guided isolation of compounds from EE-DS was performed. Two dianthramides (1 and 2), three flavonoids (3-5), two coumarins (6 and 7) and three other compounds (8-10) were obtained. Structures of isolated compounds were identified by spectroscopic analysis. Cytotoxicity of the compounds against HepG2 cells was evaluated. Compound 1 showed the strongest cytotoxicity, compounds 10, 4, 3 and 5 had moderate cytotoxicity.

Study on real-time images compounded using spatial light modulator

NASA Astrophysics Data System (ADS)

Xu, Jin; Chen, Zhebo; Ni, Xuxiang; Lu, Zukang

2007-01-01

Image compounded technology is often used on film and its facture. In common, image compounded use image processing arithmetic, get useful object, details, background or some other things from the images firstly, then compounding all these information into one image. When using this method, the film system needs a powerful processor, for the process function is very complex, we get the compounded image for a few time delay. In this paper, we introduce a new method of image real-time compounded, use this method, we can do image composite at the same time with movie shot. The whole system is made up of two camera-lens, spatial light modulator array and image sensor. In system, the spatial light modulator could be liquid crystal display (LCD), liquid crystal on silicon (LCoS), thin film transistor liquid crystal display (TFTLCD), Deformable Micro-mirror Device (DMD), and so on. Firstly, one camera-lens images the object on the spatial light modulator's panel, we call this camera-lens as first image lens. Secondly, we output an image to the panel of spatial light modulator. Then, the image of the object and image that output by spatial light modulator will be spatial compounded on the panel of spatial light modulator. Thirdly, the other camera-lens images the compounded image to the image sensor, and we call this camera-lens as second image lens. After these three steps, we will gain the compound images by image sensor. For the spatial light modulator could output the image continuously, then the image will be compounding continuously too, and the compounding procedure is completed in real-time. When using this method to compounding image, if we will put real object into invented background, we can output the invented background scene on the spatial light modulator, and the real object will be imaged by first image lens. Then, we get the compounded images by image sensor in real time. The same way, if we will put real background to an invented object, we can output the invented object on the spatial light modulator and the real background will be imaged by first image lens. Then, we can also get the compounded images by image sensor real time. Commonly, most spatial light modulator only can do modulate light intensity, so we can only do compounding BW images if use only one panel which without color filter. If we will get colorful compounded image, we need use the system like three spatial light modulator panel projection. In the paper, the system's optical system framework we will give out. In all experiment, the spatial light modulator used liquid crystal on silicon (LCoS). At the end of the paper, some original pictures and compounded pictures will be given on it. Although the system has a few shortcomings, we can conclude that, using this system to compounding images has no delay to do mathematic compounding process, it is a really real time images compounding system.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zeng, Xiaofei; Borole, Abhijeet P.; Pavlostathis, Spyros G.

Furanic and phenolic compounds are 20 lignocellulose-derived compounds known to inhibit to H2- and ethanol- producing microorganisms in dark fermentation. Bioelectrochemical conversion of furanic and phenolic compounds to electricity or H2 has recently been demonstrated as a productive method to use these compounds. However, potential inhibitory effect of furanic and phenolic compounds on exoelectrogenesis in bioelectrochemical systems is not well understood. This study systematically investigated the inhibitory effect of furfural (FF), 5-hydroxymethylfurfural (HMF), syringic acid (SA), vanillic acid (VA), and 4-hydroxybenzoic acid (HBA) on exoelectrogenesis in the bioanode of a microbial electrolysis cell. A mixture of these five compounds atmore » an increasing initial total concentration from 0.8 to 8.0 g/L resulted in current decrease up to 91%. The observed inhibition primarily affected exoelectrogenesis, instead of non-exoelectrogenic biotransformation pathways (e.g., fermentation) of the five compounds. Furthermore, the parent compounds at a high concentration, as opposed to their biotransformation products, were responsible for the observed inhibition. Tests with individual compounds show that all five parent compounds contributed to the observed inhibition by the mixture. The IC50 (concentration resulting in 50% current decrease) was estimated as 2.7 g/L for FF, 3.0 g/L for HMF, 1.9 g/L for SA, 2.1 g/L for VA and 2.0 g/L for HBA. Nevertheless, these compounds below their non-inhibitory concentrations jointly resulted in significant inhibition as a mixture. Catechol and phenol, which were persistent biotransformation products of the mixture, inhibited exoelectrogens at high concentrations, but to a lesser extent than the parent compounds. Recovery of exoelectrogenesis from inhibition by all compounds was observed, except for catechol, which resulted in irreversible inhibition. The reversibility of inhibition, as well as the observed difference in recovery rates, suggest different modes of exoelectrogenesis inhibition, related to the hydrophobicity of the inhibiting compounds.« less

Sterile compounding: clinical, legal, and regulatory implications for patient safety.

PubMed

Qureshi, Nabeel; Wesolowicz, Laurie; Stievater, Trish; Lin, Alexandra Tungol

2014-12-01

Poor compounding practices by the New England Compounding Center resulted in the 2012-2013 fungal infections outbreak. Contaminated injectable methylprednisolone led to the diagnosis of fungal infections in 751 patients and 64 deaths. In the United States, pharmacy compounding has traditionally been regulated by state boards of pharmacy rather than the FDA. To minimize safety risks related to pharmacy compounding, the Drug Quality and Security Act (DQSA) was signed into law November 27, 2013, to improve regulation of compounding pharmacies. To (a) review the literature regarding clinical, legal, and regulatory implications of pharmacy compounding for patient safety during the 2012-2013 fungal infections outbreak and (b) discuss strategies that managed care organizations (MCOs) can use to promote safe compounding practices.  A literature search was conducted via PubMed for original articles on fungal infections related to drug compounding published October 2012 to March 2014. Specific search terms included "drug compounding and fungal infection" and "fungal meningitis outbreak." The FDA website was also utilized for material related to the Food, Drug, and Cosmetic Act and the DQSA.  Four articles met inclusion criteria. The 2012-2013 fungal infections outbreak was attributed to 3 lots of preservative-free methylprednisolone acetate, which comprised 17,675 vials distributed to 76 facilities across 23 states. Median incubation period (from time of last injection to initial diagnosis) was 47 days, ranging from 0 to 249 days. According to the FDA, a total of 30 recalls regarding compounded products were issued by pharmacies during March through December 2013. Pharmacy compounding has the potential for significant safety risks. The purpose of the DQSA is to improve regulation of compounding pharmacies. Since registration as an outsourcing facility is voluntary, uncertainty still remains regarding advancement in safe compounding practices. MCOs can employ multiple strategies to ensure patient safety and promote appropriate drug therapy.

BioCompoundML: A General Biofuel Property Screening Tool for Biological Molecules Using Random Forest Classifiers

DOE PAGES

Whitmore, Leanne S.; Davis, Ryan W.; McCormick, Robert L.; ...

2016-09-15

Screening a large number of biologically derived molecules for potential fuel compounds without recourse to experimental testing is important in identifying understudied yet valuable molecules. Experimental testing, although a valuable standard for measuring fuel properties, has several major limitations, including the requirement of testably high quantities, considerable expense, and a large amount of time. This paper discusses the development of a general-purpose fuel property tool, using machine learning, whose outcome is to screen molecules for desirable fuel properties. BioCompoundML adopts a general methodology, requiring as input only a list of training compounds (with identifiers and measured values) and a listmore » of testing compounds (with identifiers). For the training data, BioCompoundML collects open data from the National Center for Biotechnology Information, incorporates user-provided features, imputes missing values, performs feature reduction, builds a classifier, and clusters compounds. BioCompoundML then collects data for the testing compounds, predicts class membership, and determines whether compounds are found in the range of variability of the training data set. We demonstrate this tool using three different fuel properties: research octane number (RON), threshold soot index (TSI), and melting point (MP). Here we provide measures of its success with these properties using randomized train/test measurements: average accuracy is 88% in RON, 85% in TSI, and 94% in MP; average precision is 88% in RON, 88% in TSI, and 95% in MP; and average recall is 88% in RON, 82% in TSI, and 97% in MP. The receiver operator characteristics (area under the curve) were estimated at 0.88 in RON, 0.86 in TSI, and 0.87 in MP. We also measured the success of BioCompoundML by sending 16 compounds for direct RON determination. Finally, we provide a screen of 1977 hydrocarbons/oxygenates within the 8696 compounds in MetaCyc, identifying compounds with high predictive strength for high or low RON.« less

Process for removing halogenated aliphatic and aromatic compounds from petroleum products

DOEpatents

Googin, J.M.; Napier, J.M.; Travaglini, M.A.

1983-09-20

A process is described for removing halogenated aliphatic and aromatic compounds, e.g., polychlorinated biphenyls, from petroleum products by solvent extraction. The halogenated aliphatic and aromatic compounds are extracted from a petroleum product into a polar solvent by contacting the petroleum product with the polar solvent. The polar solvent is characterized by a high solubility for the extracted halogenated aliphatic and aromatic compounds, a low solubility for the petroleum product and considerable solvent power for polyhydroxy compound. The preferred polar solvent is dimethylformamide. A miscible compound, such as, water or a polyhydroxy compound, is added to the polar extraction solvent to increase the polarity of the polar extraction solvent. The halogenated aliphatic and aromatic compounds are extracted from the highly-polarized mixture of water or polyhydroxy compound and polar extraction solvent into a low polar or nonpolar solvent by contacting the water or polyhydroxy compound-polar solvent mixture with the low polar or nonpolar solvent. The halogenated aliphatic and aromatic compounds and the low polar or nonpolar solvent are separated by physical means, e.g., vacuum evaporation. The polar and nonpolar solvents are recovered from recycling. The process can easily be designed for continuous operation. Advantages of the process include that the polar solvent and a major portion of the nonpolar solvent can be recycled, the petroleum products are reclaimable and the cost for disposing of waste containing polychlorinated biphenyls is significantly reduced. 1 fig.

Studies of obtaining and stability in aqueous medium of new complex compounds of Ti(IV) and Zr(IV) used in ecological leather tanning

NASA Astrophysics Data System (ADS)

Crudu, Marian; Sibiescu, Doina; Rosca, Ioan; Sutiman, Daniel; Vizitiu, Mihaela

2009-01-01

In this paper, the study of obtaining new coordination compounds of Ti(IV) and Zr(IV) using as ligand: D,L-β-iso-butyric acid, is presented. Also, the stability of these compounds in aqueous medium is studied. The studies of obtaining and of stability of the new compounds were accomplished in aqueous solutions using methods characteristic for coordination compounds: conductance and pH measurements. The combination ratios and the stability were determined with methods characteristic for studies in solutions. From experimental data resulted that the combination ratio of central metallic atoms with the ligand derived from D,L-β-iso-butyric acid was 1:2. From experimental data resulted that in strong acid and strong basic mediums, the coordination compounds could not be obtained. The optimal stability of the studied compounds is limited between 3-6, pH - values. This fact is in accordance with the conditions of using these compounds in ecological leather tanning. Of great importance is that these compounds were used with very good results in tanning processes of different types of leather. This fact evidenced that the ecological alternative of tanning is better than non-ecological tanning using chrome compounds. The importance of this paper consists in obtaining new coordination compounds that can be used in ecological leather tanning.

Antifungal activity of schinol and a new biphenyl compound isolated from Schinus terebinthifolius against the pathogenic fungus Paracoccidioides brasiliensis

PubMed Central

2010-01-01

Background The aim of this study was to isolate and identify the antifungal compounds from the extracts of Schinus terebinthifolius (Anacardiaceae) against clinical isolates of the pathogenic fungus Paracoccidioides brasiliensis. Methods The hexane and dichlomethane fractions from leaves and stems of S. terebinthifolius were fractionated using several chromatography techniques to afford four compounds. Results The compounds isolated from S. terebinthifolius were identified as schinol (1), a new biphenyl compound, namely, 4'-ethyl-4-methyl-2,2',6,6'-tetrahydroxy[1,1'-biphenyl]-4,4'-dicarboxylate (2), quercetin (3), and kaempferol (4). Compounds 1 and 2 were active against different strains of P. brasiliensis, showing a minimal inhibitory concentration value against the isolate Pb B339 of 15.6 μg/ml. The isolate Pb 1578 was more sensitive to compound 1 with a MIC value of 7.5 μg/ml. Schinol presented synergistic effect only when combined with itraconazole. The compounds isolated from S. terebinthifolius were not able to inhibit cell wall synthesis or assembly using the sorbitol assay. Conclusion This work reveals for the first time the occurrence of compound 2 and discloses activity of compounds 1 and 2 against several clinical isolates of P. brasiliensis. These results justify further studies to clarify the mechanisms of action of these compounds. PMID:20939907

Preparation and antibacterial activity of compound chitosan-compound Yizhihao-nanoparticles.

PubMed

Ou, Sheng; Zhang, Yang-de

2008-05-01

To prepare chitosan (CS)-compound Yizhihao-nanoparticles (NP) and to investigate its antibacterial activity. CS NPs were formed by the incorporation of CS and Na3 PO4. CS-compound Yizhihao NPs were prepared by ion-cross-linking. The particle sizes and surface charges of CS NPs were determined by Malvern Zetasizer 1000-HAS and atomic force microscope (AFM), respectively. The antibacterial activity of CS-compound Yizhihao-NPs was studied in vitro and compared with that of compound Yizhihao powder. Malvern Zetasizer 1000-HAS and AFM demonstrated that the diameter of CS-compound Yizhihao NPs was (137.00+/-14.28)nm and CS NPs had (16.90+/-1.32)mV positive surface charges. The minimal inhibitory concentrations (MIC) of CS-compound Yizhihao NPs on Staphylococcus aureus,Pneumococcus,beta-hemolytic streptococcus, and Escherichia coli were 1:32,1:32,1:16,and 1:2, respectively. The minimal bactericidal concentrations (MBC) of CS-compound Yizhihao-NPs on Staphylococcus aureus, Pneumococcus, beta-hemolytic streptococcus, and Escherichia coli were 1:16,1:16,1:8, and 1:2, respectively. The antibacterial efficacy of CS-compound Yizhihao-NPs to Staphylococcus aureus, Pneumococcus, and beta-hemolytic streptococcus had been improved significantly (P< 0.05). CS-compound Yizhihao-nanoparticles have obvious antibacterial activity to the Staphylococcus aureus,Pneumococcus,and beta-hemolytic streptococcus,which lays the experimental foundation for new preparation of traditional Chinese medicine in future research.

Process for removing halogenated aliphatic and aromatic compounds from petroleum products

DOEpatents

Googin, John M.; Napier, John M.; Travaglini, Michael A.

1983-01-01

A process for removing halogenated aliphatic and aromatic compounds, e.g., polychlorinated biphenyls, from petroleum products by solvent extraction. The halogenated aliphatic and aromatic compounds are extracted from a petroleum product into a polar solvent by contacting the petroleum product with the polar solvent. The polar solvent is characterized by a high solubility for the extracted halogenated aliphatic and aromatic compounds, a low solubility for the petroleum product and considerable solvent power for polyhydroxy compound. The preferred polar solvent is dimethylformamide. A miscible compound, such as, water or a polyhydroxy compound, is added to the polar extraction solvent to increase the polarity of the polar extraction solvent. The halogenated aliphatic and aromatic compounds are extracted from the highly-polarized mixture of water or polyhydroxy compound and polar extraction solvent into a low polar or nonpolar solvent by contacting the water or polyhydroxy compound-polar solvent mixture with the low polar or nonpolar solvent. The halogenated aliphatic and aromatic compounds and the low polar or nonpolar solvent are separated by physical means, e.g., vacuum evaporation. The polar and nonpolar solvents are recovered from recycling. The process can easily be designed for continuous operation. Advantages of the process include that the polar solvent and a major portion of the nonpolar solvent can be recycled, the petroleum products are reclaimable and the cost for disposing of waste containing polychlorinated biphenyls is significantly reduced.

LigandBox: A database for 3D structures of chemical compounds

PubMed Central

Kawabata, Takeshi; Sugihara, Yusuke; Fukunishi, Yoshifumi; Nakamura, Haruki

2013-01-01

A database for the 3D structures of available compounds is essential for the virtual screening by molecular docking. We have developed the LigandBox database (http://ligandbox.protein.osaka-u.ac.jp/ligandbox/) containing four million available compounds, collected from the catalogues of 37 commercial suppliers, and approved drugs and biochemical compounds taken from KEGG_DRUG, KEGG_COMPOUND and PDB databases. Each chemical compound in the database has several 3D conformers with hydrogen atoms and atomic charges, which are ready to be docked into receptors using docking programs. The 3D conformations were generated using our molecular simulation program package, myPresto. Various physical properties, such as aqueous solubility (LogS) and carcinogenicity have also been calculated to characterize the ADME-Tox properties of the compounds. The Web database provides two services for compound searches: a property/chemical ID search and a chemical structure search. The chemical structure search is performed by a descriptor search and a maximum common substructure (MCS) search combination, using our program kcombu. By specifying a query chemical structure, users can find similar compounds among the millions of compounds in the database within a few minutes. Our database is expected to assist a wide range of researchers, in the fields of medical science, chemical biology, and biochemistry, who are seeking to discover active chemical compounds by the virtual screening. PMID:27493549

LigandBox: A database for 3D structures of chemical compounds.

PubMed

Kawabata, Takeshi; Sugihara, Yusuke; Fukunishi, Yoshifumi; Nakamura, Haruki

2013-01-01

A database for the 3D structures of available compounds is essential for the virtual screening by molecular docking. We have developed the LigandBox database (http://ligandbox.protein.osaka-u.ac.jp/ligandbox/) containing four million available compounds, collected from the catalogues of 37 commercial suppliers, and approved drugs and biochemical compounds taken from KEGG_DRUG, KEGG_COMPOUND and PDB databases. Each chemical compound in the database has several 3D conformers with hydrogen atoms and atomic charges, which are ready to be docked into receptors using docking programs. The 3D conformations were generated using our molecular simulation program package, myPresto. Various physical properties, such as aqueous solubility (LogS) and carcinogenicity have also been calculated to characterize the ADME-Tox properties of the compounds. The Web database provides two services for compound searches: a property/chemical ID search and a chemical structure search. The chemical structure search is performed by a descriptor search and a maximum common substructure (MCS) search combination, using our program kcombu. By specifying a query chemical structure, users can find similar compounds among the millions of compounds in the database within a few minutes. Our database is expected to assist a wide range of researchers, in the fields of medical science, chemical biology, and biochemistry, who are seeking to discover active chemical compounds by the virtual screening.

Molecular diversity management strategies for building and enhancement of diverse and focused lead discovery compound screening collections.

PubMed

Schuffenhauer, A; Popov, M; Schopfer, U; Acklin, P; Stanek, J; Jacoby, E

2004-12-01

This publication describes processes for the selection of chemical compounds for the building of a high-throughput screening (HTS) collection for drug discovery, using the currently implemented process in the Discovery Technologies Unit of the Novartis Institute for Biomedical Research, Basel Switzerland as reference. More generally, the currently existing compound acquisition models and practices are discussed. Our informatics, chemistry and biology-driven compound selection consists of two steps: 1) The individual compounds are filtered and grouped into three priority classes on the basis of their individual structural properties. Substructure filters are used to eliminate or penalize compounds based on unwanted structural properties. The similarity of the structures to reference ligands of the main proven druggable target families is computed, and drug-similar compounds are prioritized for the following diversity analysis. 2) The compounds are compared to the archive compounds and a diversity analysis is performed. This is done separately for the prioritized, regular and penalized compounds with increasingly stringent dissimilarity criterion. The process includes collecting vendor catalogues and monitoring the availability of samples together with the selection and purchase decision points. The development of a corporate vendor catalogue database is described. In addition to the selection methods on a per single molecule basis, selection criteria for scaffold and combinatorial chemistry projects in collaboration with compound vendors are discussed.

Thin films of mixed metal compounds

DOEpatents

Mickelsen, R.A.; Chen, W.S.

1985-06-11

Disclosed is a thin film heterojunction solar cell, said heterojunction comprising a p-type I-III-IV[sub 2] chalcopyrite substrate and an overlying layer of an n-type ternary mixed metal compound wherein said ternary mixed metal compound is applied to said substrate by introducing the vapor of a first metal compound to a vessel containing said substrate from a first vapor source while simultaneously introducing a vapor of a second metal compound from a second vapor source of said vessel, said first and second metals comprising the metal components of said mixed metal compound; independently controlling the vaporization rate of said first and second vapor sources; reducing the mean free path between vapor particles in said vessel, said gas being present in an amount sufficient to induce homogeneity of said vapor mixture; and depositing said mixed metal compound on said substrate in the form of a uniform composition polycrystalline mixed metal compound. 5 figs.

Volatile composition of some Brazilian fruits: umbu-caja (Spondias citherea), camu-camu (Myrciaria dubia), Araça-boi (Eugenia stipitata), and Cupuaçu (Theobroma grandiflorum).

PubMed

Franco, M R; Shibamoto, T

2000-04-01

Twenty-one volatile compounds were identified for the first time by GC-MS in umbu-caja and in camu-camu, plus 30 volatile compounds were identified in araça-boi samples. Terpenic compounds predominated among the volatile compounds in these fruit samples, with the major compounds being identified as cis-beta-ocimene and caryophyllene in the northeastern fruit; alpha-pinene and d-limonene were the most abundant volatile compounds in the headspace of the Amazonian fruit camu-camu. Sesquiterpenes were the most abundant compounds in the araça-boi sample, with germacrene D presenting a higher relative percentage. The chemical class of esters predominated in the cupuaçu sample. Ethyl butyrate and hexanoate were the major compounds in the headspace of this Amazonian fruit.

NEW RENIN INHIBITORS - STABILITY AND ACTIVITY DETERMINATION. PART IV.

PubMed

Marszalek, Dorota; Goldnik, Anna; Winiecka, Iwona; Jaworsk, Pawel; Mazurek Aleksander P

2017-03-01

A series of new seven potential renin inhibitors containing pseudodipeptides were synthesized. Stability for all compounds (1-7) in homogenates of liver, kidney, lung and in serum, gastric, intestinal juice and in the presence of α-chymotrypsin was determined. Compound 1 was unstable in all determined mediums. Compounds 2, 4, 5 and 7 were unstable, compound 3 was stable, compound 6 was unstable only in α-chy-motrypsin solution. Inhibitory activity of the compounds was measured in vitro by HPLC determination of low-ering concentration of substrate (angiotensinogen) in the presence of renin and the potential renin inhibitor (compounds 1-7). Compounds 1, 2, 4, 5, 6 and 7 showed inhibitory activity (1.12 x 10⁻⁷, 0.96 x 10⁻⁶, 1.58 x10⁻⁷,1.68 x 10⁻⁶, 1.30 x 10⁻⁶, 0.96 x 10⁻⁷M, respectively).

Characterization of aroma compounds in apple cider using solvent-assisted flavor evaporation and headspace solid-phase microextraction.

PubMed

Xu, Yan; Fan, Wenlai; Qian, Michael C

2007-04-18

The aroma-active compounds in two apple ciders were identified using gas chromatography-olfactometry (GC-O) and GC-mass spectrometry (MS) techniques. The volatile compounds were extracted using solvent-assisted flavor evaporation (SAFE) and headspace solid-phase microextraction (HS-SPME). On the basis of odor intensity, the most important aroma compounds in the two apple cider samples were 2-phenylethanol, butanoic acid, octanoic acid, 2-methylbutanoic acid, 2-phenylethyl acetate, ethyl 2-methylbutanoate, ethyl butanoate, ethyl hexanoate, 4-ethylguaiacol, eugenol, and 4-vinylphenol. Sulfur-containing compounds, terpene derivatives, and lactones were also detected in ciders. Although most of the aroma compounds were common in both ciders, the aroma intensities were different. Comparison of extraction techniques showed that the SAFE technique had a higher recovery for acids and hydroxy-containing compounds, whereas the HS-SPME technique had a higher recovery for esters and highly volatile compounds.

Bulk semiconducting scintillator device for radiation detection

DOEpatents

Stowe, Ashley C.; Burger, Arnold; Groza, Michael

2016-08-30

A bulk semiconducting scintillator device, including: a Li-containing semiconductor compound of general composition Li-III-VI.sub.2, wherein III is a Group III element and VI is a Group VI element; wherein the Li-containing semiconductor compound is used in one or more of a first mode and a second mode, wherein: in the first mode, the Li-containing semiconductor compound is coupled to an electrical circuit under bias operable for measuring electron-hole pairs in the Li-containing semiconductor compound in the presence of neutrons and the Li-containing semiconductor compound is also coupled to current detection electronics operable for detecting a corresponding current in the Li-containing semiconductor compound; and, in the second mode, the Li-containing semiconductor compound is coupled to a photodetector operable for detecting photons generated in the Li-containing semiconductor compound in the presence of the neutrons.

Characterization of the key aroma compounds in beef extract using aroma extract dilution analysis.

PubMed

Takakura, Yukiko; Sakamoto, Tomohiro; Hirai, Sachi; Masuzawa, Takuya; Wakabayashi, Hidehiko; Nishimura, Toshihide

2014-05-01

Aroma extract dilution analysis (AEDA) of an ether extract prepared from beef extract (BE) and subsequent identification experiments led to the determination of seven aroma-active compounds in the flavor dilution (FD) factor range of 32-128. Omission experiments to select the most aroma-active compounds from the seven aroma compounds suggested that 2,3,5-trimethyl pyrazine, 1-octen-3-ol, 3-methylbutanoic acid, and 4-hydroxy-2,5-dimethyl-3(2H)-furanone were the main active compounds contributing to the aroma of BE. Aroma recombination, addition, and omission experiments of the four aroma compounds in taste-reconstituted BE showed that each compound had an individual aroma profile. A comparison of the overall aroma between this recombination mixture and BE showed a high similarity, suggesting that the key aroma compounds had been identified successfully. Copyright © 2014 Elsevier Ltd. All rights reserved.

Characterization by volatile compounds of microbial deep spoilage in Iberian dry-cured ham.

PubMed

Martín, Alberto; Benito, María J; Aranda, Emilio; Ruiz-Moyano, Santiago; Córdoba, Juan J; Córdoba, María G

2010-08-01

In the present study, volatile compounds of spoiled dry-cured Iberian ham with deep spoilage or "bone taint" were analyzed and correlated with level of spoilage and the microorganisms detected. Volatile compounds extracted by a solid phase micro-extraction technique were assayed by gas chromatography/mass spectrometry. The spoiled hams were evaluated sensorially, and the correlations among volatile compounds, spoilage level, and microbial counts were studied. The spoiled hams had higher concentrations of hydrocarbons, alcohols, acids, esters, pyrazines, sulfur compounds, and other minor volatile compounds than unspoiled hams. The sensorial analysis showed that the spoilage level of hams correlated with several volatile compounds, most of them associated with Gram-positive catalase positive cocci and Enterobacteriaceae counts. Cyclic compounds such as cyclohexanone, some ethers, and pyrazines should be considered as indicators to monitor incipient microbial deep spoilage in the elaboration of this meat product.

Automatic analysis of quantitative NMR data of pharmaceutical compound libraries.

PubMed

Liu, Xuejun; Kolpak, Michael X; Wu, Jiejun; Leo, Gregory C

2012-08-07

In drug discovery, chemical library compounds are usually dissolved in DMSO at a certain concentration and then distributed to biologists for target screening. Quantitative (1)H NMR (qNMR) is the preferred method for the determination of the actual concentrations of compounds because the relative single proton peak areas of two chemical species represent the relative molar concentrations of the two compounds, that is, the compound of interest and a calibrant. Thus, an analyte concentration can be determined using a calibration compound at a known concentration. One particularly time-consuming step in the qNMR analysis of compound libraries is the manual integration of peaks. In this report is presented an automated method for performing this task without prior knowledge of compound structures and by using an external calibration spectrum. The script for automated integration is fast and adaptable to large-scale data sets, eliminating the need for manual integration in ~80% of the cases.

Structural and magnetic behavior of (Ni, Cu) substituted Nd0.67Sr0.33MnO3 perovskite compounds

NASA Astrophysics Data System (ADS)

Arun, B.; Sudakshina, B.; Akshay, V. R.; Chandrasekhar, K. Devi; Yang, H. D.; Vasundhara, M.

2018-05-01

Structural and magnetic phase transition of Ni and Cu substituted Nd0.67Sr0.33MnO3 perovskite compounds have been investigated. The Rietveld refinement of X-ray powder diffraction patterns confirms that both compounds have crystallized into an orthorhombic structure with Pbnm space group same as that of Nd0.67Sr0.33MnO3 compound. X-ray absorption spectra studies completely ruled out the possibility of existence of any impurities. Both compounds do not obey the Curie-Weiss law indicates the presence of some ferromagnetic clusters within the paramagnetic matrix. Ni substituted compound shows a lower value of TC and Cu substituted compound shows a higher value of TC than that of the parent. Non-saturating tendency of magnetization is more prominently seen in the case of Cu substituted compound, indicating an increase in the AFM component.

Compound matrices

NASA Astrophysics Data System (ADS)

Kravvaritis, Christos; Mitrouli, Marilena

2009-02-01

This paper studies the possibility to calculate efficiently compounds of real matrices which have a special form or structure. The usefulness of such an effort lies in the fact that the computation of compound matrices, which is generally noneffective due to its high complexity, is encountered in several applications. A new approach for computing the Singular Value Decompositions (SVD's) of the compounds of a matrix is proposed by establishing the equality (up to a permutation) between the compounds of the SVD of a matrix and the SVD's of the compounds of the matrix. The superiority of the new idea over the standard method is demonstrated. Similar approaches with some limitations can be adopted for other matrix factorizations, too. Furthermore, formulas for the n - 1 compounds of Hadamard matrices are derived, which dodge the strenuous computations of the respective numerous large determinants. Finally, a combinatorial counting technique for finding the compounds of diagonal matrices is illustrated.

Synthesis and Characterization of Arsenolipids: Naturally Occurring Arsenic Compounds in Fish and Algae

PubMed Central

2014-01-01

Arsenic-containing lipids (arsenolipids) are natural products present in fish and algae. Because these compounds occur in foods, there is considerable interest in their human toxicology. We report the synthesis and characterization of seven arsenic-containing lipids, including six natural products. The compounds comprise dimethylarsinyl groups attached to saturated long-chain hydrocarbons (three compounds), saturated long-chain fatty acids (two compounds), and monounsaturated long chain fatty acids (two compounds). The arsenic group was introduced through sodium dimethylarsenide or bis(dimethylarsenic) oxide. The latter route provided higher and more reproducible yields, and consequently, this pathway was followed to synthesize six of the seven compounds. Mass spectral properties are described to assist in the identification of these compounds in natural samples. The pure synthesized arsenolipids will be used for in vitro experiments with human cells to test their uptake, biotransformation, and possible toxic effects. PMID:24683287

[Analyze on volatile compounds of Antrodia camphorata using HS-SPME-GC-MS].

PubMed

He, Zhe; Lu, Zhen-Ming; Xu, Hong-Yu; Shi, Jing-Song; Xu, Zheng-Hong

2011-11-01

To analyze the volatile compounds of Antrodia camphorata in solid-state and submerged cultures. A headspace solid-phase microextraction (HS-SPME) coupled with gas chromatography-mass spectrometry(GC-MS) were used to evaluate the profile of the volatile compounds. 49 volatile compounds were identified in A. camphorata mycelia in submerged culture, while 43 volatile compounds were identified in mycelia in solid-state culture. 1-octen-3-ol, 3-octanone, 1-octen-3-ylacetate, acetic acid octyl ester and ethanol were the main volatile compounds in A. camphorata mycelia in submerged culture, while 1-octen-3-ol, 3-octanone, 3-methyl-butyraldenhyde, gamma-podecalactone and methyl 2-furozte were the most potent key volatile compounds in mycelia in solid-state culture. The volatile compounds in the mycelia of A. camphorata in solid-state and submerged cultures are similar but their relative contents are different.

Investigation of the Anti-Prostate Cancer Properties of Marine-Derived Compounds

PubMed Central

Fan, Meiqi; Nath, Amit Kumar; Tang, Yujiao; Choi, Young-Jin; Debnath, Trishna; Choi, Eun-Ju

2018-01-01

This review focuses on marine compounds with anti-prostate cancer properties. Marine species are unique and have great potential for the discovery of anticancer drugs. Marine sources are taxonomically diverse and include bacteria, cyanobacteria, fungi, algae, and mangroves. Marine-derived compounds, including nucleotides, amides, quinones, polyethers, and peptides are biologically active compounds isolated from marine organisms such as sponges, ascidians, gorgonians, soft corals, and bryozoans, including those mentioned above. Several compound classes such as macrolides and alkaloids include drugs with anti-cancer mechanisms, such as antioxidants, anti-angiogenics, antiproliferatives, and apoptosis-inducing drugs. Despite the diversity of marine species, most marine-derived bioactive compounds have not yet been evaluated. Our objective is to explore marine compounds to identify new treatment strategies for prostate cancer. This review discusses chemically and pharmacologically diverse marine natural compounds and their sources in the context of prostate cancer drug treatment. PMID:29757237

Effect of supercritical carbon dioxide decaffeination on volatile components of green teas.

PubMed

Lee, S; Park, M K; Kim, K H; Kim, Y-S

2007-09-01

Volatile components in regular and decaffeinated green teas were isolated by simultaneous steam distillation and solvent extraction (SDE), and then analyzed by GC-MS. A total of 41 compounds, including 8 alcohols, 15 terpene-type compounds, 10 carbonyls, 4 N-containing compounds, and 4 miscellaneous compounds, were found in regular and decaffeinated green teas. Among them, linalool and phenylacetaldehyde were quantitatively dominant in both regular and decaffeinated green teas. By a decaffeination process using supercritical carbon dioxide, most volatile components decreased. The more caffeine was removed, the more volatile components were reduced in green teas. In particular, relatively nonpolar components such as terpene-type compounds gradually decreased according to the decaffeination process. Aroma-active compounds in regular and decaffeinated green teas were also determined and compared by aroma extract dilution analysis (AEDA). Most greenish and floral flavor compounds such as hexanal, (E)-2-hexenal, and some unknown compounds disappeared or decreased after the decaffeination process.

Sorption and desorption of selected non-steroidal anti-inflammatory drugs in an agricultural loam-textured soil.

PubMed

Zhang, Y; Price, G W; Jamieson, R; Burton, D; Khosravi, K

2017-05-01

Non-steroidal, anti-inflammatory drugs (NSAIDs) are widely used pharmaceutical products with analgesic and anti-inflammatory effects that are consistently detected in municipal wastewater systems and in municipal biosolids. Land application of biosolids and irrigation with reclaimed wastewater introduces these compounds into agricultural environments, which is an emerging issue of concern for ecosystem health. In this study, the sorption-desorption behaviour of four commonly consumed NSAIDs, including naproxen (NPX), ibuprofen (IBU), ketoprofen (KTF), and diclofenac (DCF), was examined in a loam textured soil exposed to either an individual-compound or a mixture of the four NSAIDs. The proportion of NSAIDs adsorbed to the soil in the mixture-compound system was 72%, 55%, 50% and 45%, for diclofenac, naproxen, ketoprofen, and ibuprofen, respectively, and differed slightly from the individual compound adsorption. Diclofenac displayed strong sorption and low desorption in both the individual-compound and mixture-compound systems. Naproxen and ibuprofen exhibited significant differences between the adsorption isotherms of the individual-compound and mixture-compound systems. Results of this study highlight differences in the sorption behaviour of NSAIDs, when present as mixtures, possibly through multilayer bonding effects or complexation with cationic metals or organo-clays from the soil. Soil organic matter (SOM) may have played a role in determining some of the interactions between the compounds but other factors associated with the mixture-compound system, such as cation bridging or multilayer cooperative adsorption. Desorption data suggests that the mechanisms involved in binding NSAIDs to the soil surface are also influence by the presence of other compounds in a mixture. A reduction in desorption was observed for all four NSAIDs in the mixture-compound system relative to the individual-compound system, but were greatest for naproxen and ibuprofen. The sorption-desorption hysteresis increased for naproxen and ibuprofen in the mixture-compound system. This study suggests that cooperative adsorption plays a role in the interaction of NSAIDs when present as mixtures rather than as individual compounds. Copyright © 2017 Elsevier Ltd. All rights reserved.

Kinetically Controlled Formation and Decomposition of Metastable [(BiSe) 1+δ] m[TiSe 2] m Compounds

DOE PAGES

Lygo, Alexander C.; Hamann, Danielle M.; Moore, Daniel B.; ...

2018-02-12

We report that preparing homologous series of compounds allows chemists to rapidly discover new compounds with predictable structure and properties. Synthesizing compounds within such a series involves navigating a free energy landscape defined by the interactions within and between constituent atoms. Historically, synthesis approaches are typically limited to forming only the most thermodynamically stable compound under the reaction conditions. Presented here is the synthesis, via self-assembly of designed precursors, of isocompositional incommensurate layered compounds [(BiSe) 1+δ] m[TiSe 2] m with m = 1, 2, and 3. The structure of the BiSe bilayer in the m = 1 compound is notmore » that of the binary compound, and this is the first example of compounds where a BiSe layer thicker than a bilayer in heterostructures has been prepared. Specular and in-plane X-ray diffraction combined with high-resolution electron microscopy data was used to follow the formation of the compounds during low-temperature annealing and the subsequent decomposition of the m = 2 and 3 compounds into [(BiSe) 1+δ]1[TiSe 2] 1 at elevated temperatures. These results show that the structure of the precursor can be used to control reaction kinetics, enabling the synthesis of kinetically stable compounds that are not accessible via traditional techniques. Lastly, the data collected as a function of temperature and time enabled us to schematically construct the topology of the free energy landscape about the local free energy minima for each of the products.« less

Understanding Karma Police: The Perceived Plausibility of Noun Compounds as Predicted by Distributional Models of Semantic Representation

PubMed Central

Günther, Fritz; Marelli, Marco

2016-01-01

Noun compounds, consisting of two nouns (the head and the modifier) that are combined into a single concept, differ in terms of their plausibility: school bus is a more plausible compound than saddle olive. The present study investigates which factors influence the plausibility of attested and novel noun compounds. Distributional Semantic Models (DSMs) are used to obtain formal (vector) representations of word meanings, and compositional methods in DSMs are employed to obtain such representations for noun compounds. From these representations, different plausibility measures are computed. Three of those measures contribute in predicting the plausibility of noun compounds: The relatedness between the meaning of the head noun and the compound (Head Proximity), the relatedness between the meaning of modifier noun and the compound (Modifier Proximity), and the similarity between the head noun and the modifier noun (Constituent Similarity). We find non-linear interactions between Head Proximity and Modifier Proximity, as well as between Modifier Proximity and Constituent Similarity. Furthermore, Constituent Similarity interacts non-linearly with the familiarity with the compound. These results suggest that a compound is perceived as more plausible if it can be categorized as an instance of the category denoted by the head noun, if the contribution of the modifier to the compound meaning is clear but not redundant, and if the constituents are sufficiently similar in cases where this contribution is not clear. Furthermore, compounds are perceived to be more plausible if they are more familiar, but mostly for cases where the relation between the constituents is less clear. PMID:27732599

Analysis and hit filtering of a very large library of compounds screened against Mycobacterium tuberculosis.

PubMed

Ekins, Sean; Kaneko, Takushi; Lipinski, Christopher A; Bradford, Justin; Dole, Krishna; Spektor, Anna; Gregory, Kellan; Blondeau, David; Ernst, Sylvia; Yang, Jeremy; Goncharoff, Nicko; Hohman, Moses M; Bunin, Barry A

2010-11-01

There is an urgent need for new drugs against tuberculosis which annually claims 1.7-1.8 million lives. One approach to identify potential leads is to screen in vitro small molecules against Mycobacterium tuberculosis (Mtb). Until recently there was no central repository to collect information on compounds screened. Consequently, it has been difficult to analyze molecular properties of compounds that inhibit the growth of Mtb in vitro. We have collected data from publically available sources on over 300 000 small molecules deposited in the Collaborative Drug Discovery TB Database. A cheminformatics analysis on these compounds indicates that inhibitors of the growth of Mtb have statistically higher mean logP, rule of 5 alerts, while also having lower HBD count, atom count and lower PSA (ChemAxon descriptors), compared to compounds that are classed as inactive. Additionally, Bayesian models for selecting Mtb active compounds were evaluated with over 100 000 compounds and, they demonstrated 10 fold enrichment over random for the top ranked 600 compounds. This represents a promising approach for finding compounds active against Mtb in whole cells screened under the same in vitro conditions. Various sets of Mtb hit molecules were also examined by various filtering rules used widely in the pharmaceutical industry to identify compounds with potentially reactive moieties. We found differences between the number of compounds flagged by these rules in Mtb datasets, malaria hits, FDA approved drugs and antibiotics. Combining these approaches may enable selection of compounds with increased probability of inhibition of whole cell Mtb activity.

User’s guide to the collection and analysis of tree cores to assess the distribution of subsurface volatile organic compounds

USGS Publications Warehouse

Vroblesky, Don A.

2008-01-01

Analysis of the volatile organic compound content of tree cores is an inexpensive, rapid, simple approach to examining the distribution of subsurface volatile organic compound contaminants. The method has been shown to detect several volatile petroleum hydrocarbons and chlorinated aliphatic compounds associated with vapor intrusion and ground-water contamination. Tree cores, which are approximately 3 inches long, are obtained by using an increment borer. The cores are placed in vials and sealed. After a period of equilibration, the cores can be analyzed by headspace analysis gas chromatography. Because the roots are exposed to volatile organic compound contamination in the unsaturated zone or shallow ground water, the volatile organic compound concentrations in the tree cores are an indication of the presence of subsurface volatile organic compound contamination. Thus, tree coring can be used to detect and map subsurface volatile organic compound contamination. For comparison of tree-core data at a particular site, it is important to maintain consistent methods for all aspects of tree-core collection, handling, and analysis. Factors affecting the volatile organic compound concentrations in tree cores include the type of volatile organic compound, the tree species, the rooting depth, ground-water chemistry, the depth to the contaminated horizon, concentration differences around the trunk related to variations in the distribution of subsurface volatile organic compounds, concentration differences with depth of coring related to volatilization loss through the bark and possibly other unknown factors, dilution by rain, seasonal influences, sorption, vapor-exchange rates, and within-tree volatile organic compound degradation.

Kinetically Controlled Formation and Decomposition of Metastable [(BiSe) 1+δ] m[TiSe 2] m Compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lygo, Alexander C.; Hamann, Danielle M.; Moore, Daniel B.

We report that preparing homologous series of compounds allows chemists to rapidly discover new compounds with predictable structure and properties. Synthesizing compounds within such a series involves navigating a free energy landscape defined by the interactions within and between constituent atoms. Historically, synthesis approaches are typically limited to forming only the most thermodynamically stable compound under the reaction conditions. Presented here is the synthesis, via self-assembly of designed precursors, of isocompositional incommensurate layered compounds [(BiSe) 1+δ] m[TiSe 2] m with m = 1, 2, and 3. The structure of the BiSe bilayer in the m = 1 compound is notmore » that of the binary compound, and this is the first example of compounds where a BiSe layer thicker than a bilayer in heterostructures has been prepared. Specular and in-plane X-ray diffraction combined with high-resolution electron microscopy data was used to follow the formation of the compounds during low-temperature annealing and the subsequent decomposition of the m = 2 and 3 compounds into [(BiSe) 1+δ]1[TiSe 2] 1 at elevated temperatures. These results show that the structure of the precursor can be used to control reaction kinetics, enabling the synthesis of kinetically stable compounds that are not accessible via traditional techniques. Lastly, the data collected as a function of temperature and time enabled us to schematically construct the topology of the free energy landscape about the local free energy minima for each of the products.« less

Facile Synthesis, Characterization, and Antimicrobial Evaluation of Novel Heterocycles, Schiff Bases, and N-Nucleosides Bearing Phthalazine Moiety.

PubMed

Azab, Mohamed Emad; Rizk, Sameh Ahmed; Mahmoud, Naglaa Fawzy

2016-01-01

The present work describes convenient synthesis of the novel Schiff bases 5a and b by reacting phthalazinones 4a and b with 4-methoxybenzaldehyde Reaction of the Schiff bases with phenylisothiocyanate afforded diazetidine derivatives 7a and b. Also, compounds 4a and b reacted with 2-bromoglucoside tetraacetate giving peracetylated N-glycosides 6a and b, which were deacetylated to afford N-glycosylated phthalazinones 8a and b. On the other hand, when compound 3 was treated with POCl3/PCl5 and/or ethyl chloroacetate, chlorophthalazine and ethyl acetate derivatives 9 and 10 were obtained, respectively. Hydrazinolysis of compounds 9 and 10 produced the hydrazino and hydrazide derivatives 11 and 12, respectively. When compound 11 reacted with 2-furanaldehyde, acetic anhydride, and/or carbon disulphide, it gave compounds 13-15, respectively. Treatment of the hydrazide 12 with aromatic aldehydes, acetic anhydride, ethyl acetoacetate, acetyl acetone, ammonium thiocyanate, and/or phthalic anhydride furnished compounds 17-21. Meanwhile, reacting Schiff base 22 with the chlorophthalazine derivative 9 produced compound 23, which on treatment with furoyl chloride produced compound 24. The structures of the novel compounds were confirmed by IR, (1)H-NMR, (13)C-NMR, MS, and elemental analysis. The newly synthesized compounds were tested against Bacillus subtilis and Staphylococcus aureus as Gram-positive bacteria, Escherichia coli and Pseudomonas aurignosa as Gram-negative bacteria, and Candida albicans and Aspergillus niger as fungi strains. Compounds 5a and b, 23, and 24 showed greater antimicrobial activity than the stranded compounds, suggesting that they could be considered as promising antimicrobial agents.

Colonic catabolism of dietary phenolic and polyphenolic compounds from Concord grape juice.

PubMed

Stalmach, Angelique; Edwards, Christine A; Wightman, Jolynne D; Crozier, Alan

2013-01-01

After acute ingestion of 350 ml of Concord grape juice, containing 528 μmol of (poly)phenolic compounds, by healthy volunteers, a wide array of phase I and II metabolites were detected in the circulation and excreted in urine. Ingestion of the juice by ileostomists resulted in 40% of compounds being recovered intact in ileal effluent. The current study investigated the fate of these undigested (poly)phenolic compounds on reaching the colon. This was achieved through incubation of the juice using an in vitro model of colonic fermentation and through quantification of catabolites produced after colonic degradation and their subsequent absorption prior to urinary excretion by healthy subjects and ileostomy volunteers. A total of 16 aromatic and phenolic compounds derived from colonic metabolism of Concord grape juice (poly)phenolic compounds were identified by GC-MS in the faecal incubation samples. Thirteen urinary phenolic acids and aromatic compounds were excreted in significantly increased amounts after intake of the juice by healthy volunteers, whereas only two of these compounds were excreted in elevated amounts by ileostomists. The production of phenolic acids and aromatic compounds by colonic catabolism contributed to the bioavailability of Concord grape (poly)phenolic compounds to a much greater extent than phase I and II metabolites originating from absorption in the upper gastrointestinal tract. Catabolic pathways are proposed, highlighting the impact of colonic microbiota and subsequent phase II metabolism prior to excretion of phenolic compounds derived from (poly)phenolic compounds in Concord grape juice, which pass from the small to the large intestine.

Granulated decontamination formulations

DOEpatents

Tucker, Mark D.

2007-10-02

A decontamination formulation and method of making that neutralizes the adverse health effects of both chemical and biological compounds, especially chemical warfare (CW) and biological warfare (BW) agents, and toxic industrial chemicals. The formulation provides solubilizing compounds that serve to effectively render the chemical and biological compounds, particularly CW and BW compounds, susceptible to attack, and at least one reactive compound that serves to attack (and detoxify or kill) the compound. The formulation includes at least one solubilizing agent, a reactive compound, a sorbent additive, and water. A highly adsorbent sorbent additive (e.g., amorphous silica, sorbitol, mannitol, etc.) is used to "dry out" one or more liquid ingredients into a dry, free-flowing powder that has an extended shelf life, and is more convenient to handle and mix in the field.

Depth-estimation-enabled compound eyes

NASA Astrophysics Data System (ADS)

Lee, Woong-Bi; Lee, Heung-No

2018-04-01

Most animals that have compound eyes determine object distances by using monocular cues, especially motion parallax. In artificial compound eye imaging systems inspired by natural compound eyes, object depths are typically estimated by measuring optic flow; however, this requires mechanical movement of the compound eyes or additional acquisition time. In this paper, we propose a method for estimating object depths in a monocular compound eye imaging system based on the computational compound eye (COMPU-EYE) framework. In the COMPU-EYE system, acceptance angles are considerably larger than interommatidial angles, causing overlap between the ommatidial receptive fields. In the proposed depth estimation technique, the disparities between these receptive fields are used to determine object distances. We demonstrate that the proposed depth estimation technique can estimate the distances of multiple objects.

In vitro microbiological evaluation of novel bis pyrazolones.

PubMed

Narayana Rao, D V; Raghavendra Guru Prasad, A; Spoorthy, Y N; Raghunatha Rao, D; Ravindranath, L K

2014-03-01

Two series of bis pyrazolones (one with 3-methyl substituent and the other one with 3-amino substituent on the pyrazolone ring) were synthesized by the cyclization reaction between various hydrazides with esters/cyano esters in ethanolic medium. Structures of newly synthesized compounds were confirmed by elemental analysis, IR, (1)H NMR and mass spectral data. These compounds were screened for antibacterial and antifungal activities. The compounds of series 3 with amino substituent demonstrated better activity than the compounds of series 2 with methyl substituent on the pyrazolone ring. Compounds "e, f, c and d" showed higher antimicrobial activity than the compounds "b and a". The antimicrobial potentials of the synthesized compounds were compared with that of standards. Copyright © 2013 Elsevier Masson SAS. All rights reserved.

Influence of physicochemical characteristics and high pressure processing on the volatile fraction of Iberian dry-cured ham.

PubMed

Martínez-Onandi, Nerea; Rivas-Cañedo, Ana; Ávila, Marta; Garde, Sonia; Nuñez, Manuel; Picon, Antonia

2017-09-01

The volatile fraction of 30 Iberian dry-cured hams of different physicochemical characteristics and the effect of high pressure processing (HPP) at 600MPa on volatile compounds were investigated. According to the analysis of variance carried out on the levels of 122 volatile compounds, intramuscular fat content influenced the levels of 8 benzene compounds, 5 carboxylic acids, 2 ketones, 2 furanones, 1 alcohol, 1 aldehyde and 1 sulfur compound, salt concentration influenced the levels of 1 aldehyde and 1 ketone, salt-in-lean ratio had no effect on volatile compounds, and water activity influenced the levels of 3 sulfur compounds, 1 alcohol and 1 aldehyde. HPP-treated samples of Iberian ham had higher levels of 4 compounds and lower levels of 31 compounds than untreated samples. A higher influence of HPP treatment on volatile compounds than physicochemical characteristics was observed for Iberian ham. Therefore, HPP treatment conditions should be optimized in order to diminish its possible effect on Iberian ham odor and aroma characteristics. Copyright © 2017 Elsevier Ltd. All rights reserved.

Influence of physicochemical parameters and high pressure processing on the volatile compounds of Serrano dry-cured ham after prolonged refrigerated storage.

PubMed

Martínez-Onandi, N; Rivas-Cañedo, A; Picon, A; Nuñez, M

2016-12-01

One hundred and three volatile compounds were detected by solid-phase microextraction followed by gas chromatography-mass spectrometry in 30 ripened Serrano dry-cured hams, submitted or not to high pressure processing (HPP) and afterwards held for 5months at 4°C. The effect of ham physicochemical parameters and HPP (600MPa for 6min) on volatile compounds was assessed. Physicochemical parameters primarily affected the levels of acids, alcohols, alkanes, esters, benzene compounds, sulfur compounds and some miscellaneous compounds. Intramuscular fat content was the physicochemical parameter with the most pronounced effect on the volatile fraction of untreated Serrano ham after refrigerated storage, influencing the levels of 38 volatile compounds while aw, salt content and salt-in-lean ratio respectively influenced the levels of 4, 4 and 5 volatile compounds. HPP treatment affected 21 volatile compounds, resulting in higher levels of alkanes and ketones and lower levels of esters and secondary alcohols, what might affect Serrano ham odor and aroma after 5months of refrigerated storage. Copyright © 2016 Elsevier Ltd. All rights reserved.

Use of Polyphenolic Compounds in Dermatologic Oncology

PubMed Central

Costa, Adilson; Bonner, Michael Yi

2017-01-01

Polyphenols are a widely used class of compounds in dermatology. While phenol itself, the most basic member of the phenol family, is chemically synthesized, most polyphenolic compounds are found in plants and form part of their defense mechanism against decomposition. Polyphenolic compounds, which include phenolic acids, flavonoids, stilbenes, and lignans, play an integral role in preventing the attack on plants by bacteria and fungi, as well as serving as cross-links in plant polymers. There is also mounting evidence that polyphenolic compounds play an important role in human health as well. One of the most important benefits, which puts them in the spotlight of current studies, is their antitumor profile. Some of these polyphenolic compounds have already presented promising results in either in vitro or in vivo studies for non-melanoma skin cancer and melanoma. These compounds act on several biomolecular pathways including cell division cycle arrest, autophagy, and apoptosis. Indeed, such natural compounds may be of potential for both preventive and therapeutic fields of cancer. This review evaluates the existing scientific literature in order to provide support for new research opportunities using polyphenolic compounds in oncodermatology. PMID:27164914

Indole compounds may be promising medicines for ulcerative colitis.

PubMed

Sugimoto, Shinya; Naganuma, Makoto; Kanai, Takanori

2016-09-01

Indole compounds are extracted from indigo plants and have been used as blue or purple dyes for hundreds of years. In traditional Chinese medicine, herbal agents in combination with Qing-Dai (also known as indigo naturalis) have been used to treat patients with ulcerative colitis (UC) and to remedy inflammatory conditions. Recent studies have noted that indole compounds can be biosynthesized from tryptophan metabolites produced by various enzymes derived from intestinal microbiota. In addition to their action on indole compounds, the intestinal microbiota produce various tryptophan metabolites that mediate critical functions through distinct pathways and enzymes. Furthermore, some indole compounds, such as indigo and indirubin, act as ligands for the aryl hydrocarbon receptor. This signaling pathway stimulates mucosal type 3 innate lymphoid cells to produce interleukin-22, which induces antimicrobial peptide and tight junction molecule production, suggesting a role for indole compounds during the mucosal healing process. Thus, indole compounds may represent a novel treatment strategy for UC patients. In this review, we describe the origin and function of this indole compound-containing Chinese herb, as well as the drug development of indole compounds.

In vitro activity of synthetic tetrahydroindeno[2,1-c]quinolines on Leishmania mexicana.

PubMed

Hernández-Chinea, Concepción; Carbajo, Erika; Sojo, Felipe; Arvelo, Francisco; Kouznetsov, Vladimir V; Romero-Bohórquez, Arnold R; Romero, Pedro J

2015-12-01

New synthetic compounds based on tetrahydroindenoquinoline structure were evaluated for their in vitro antileishmanial activities. The seven compounds assayed have antiproliferative activities against promastigotes of Leishmania mexicana. Compound 1 and 3 were the most active (IC50 1.0 μg/ml) and showed high selectivity towards the parasite. These compounds were selected to evaluate their effect on promastigote morphology and mitochondrial transmembrane potential as well as on the amastigote capability to survive into macrophages J774 cell line. Whereas compound 1 affected the promastigote cell cycle, compound 3 induced morphological changes and the total collapse of the mitochondrial transmembrane potential, a hallmark of apoptosis. Both compounds also affected the amastigote form of the parasite, decreasing their survival rate in J774 macrophages. Due to the greatest selectivity index, the apparent effect as apoptotic inducer and its sustained inhibition on intracellular amastigote replication, compound 3 is the best candidate to be tested in vivo. This compound is worth considering for the development of new antileishmanial drugs. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Secondary Metabolites from an Actinomycete from Vietnam's East Sea.

PubMed

Thi, Quyen Vu; Tran, Van Hieu; Mai, Huong Doan Thi; Le, Cong Vinh; Hong, Min Le Thi; Murphy, Brian T; Chau, Van Minh; Pham, Van Cuong

2016-03-01

Analysis of an antimicrobial extract prepared from culture broth of the marine-derived actinomycete Nocardiopsis sp. (strain G057) led to the isolation of twelve compounds, 1-12. Compound 1 (2-[(2R-hydroxypropanoyl)amino]benzamide) was found to be a new enantiomeric isomer while compounds 2 (3-acetyl-4-hydroxycinnoline) and 3 (3,3'-bis-indole) were isolated from a natural source for the first time. The structures of 1-12 were determined by analyses of MS and 2D NMR data. All compounds were evaluated for their antimicrobial activity against a panel of clinically significant microorganisms. Compound 1 selectively inhibited Escherichia coli (MIC: 16 µg/mL). Compounds 2 and 3 exhibited antimicrobial activity against several strains of both Gram-positive and Gram-negative bacteria, and the yeast Candida albicans. Cytotoxic evaluation of compounds 1-3 against four cancer cell lines (KB, LU-1, HepG-2 and MCF-7) indicated that compound 3 produced a weak inhibition against KB and LU cell lines. Two remaining compounds, 1 and 2 were not cytotoxic, even at the concentration of 128 µg/mL.

Antioxidant synergistic effects of Osmanthus fragrans flowers with green tea and their major contributed antioxidant compounds.

PubMed

Mao, Shuqin; Wang, Kaidi; Lei, Yukun; Yao, Shuting; Lu, Baiyi; Huang, Weisu

2017-04-19

The antioxidant synergistic effects of Osmanthus fragrans flowers with green tea were evaluated, and their major antioxidant compounds contributed to the total amount of synergy were determined. The antioxidant compounds in O. fragrans flowers with green tea were identified by LC-MS and quantified by UPLC-PDA. The synergistic antioxidant interactions between O. fragrans flowers with green tea and their antioxidant compounds were tested using the Prieto's model after the simulated digestion. The main antioxidant compounds in O. fragrans flowers were acteoside and salideroside, whereas the main antioxidant compounds in green tea were caffeine, gallic acid, and L-epicatechin. The significant synergistic effect between O. fragrans flowers and green tea was observed and among nearly all of the combinations of their antioxidant compounds. Among the combinations, acteoside and gallic acid contributed most to the antioxidant synergy between O. fragrans flowers and green tea. However, the simulated digestion decreased this antioxidant synergy because it reduced the contents and the antioxidant capacities of their compounds, as well as the antioxidant synergy among the compounds.

Synthesis and antimalarial activity study of some new Mannich bases of 7-chloro-4-aminoquinoline.

PubMed

Roy, Susanta; Chetia, Dipak; Rudrapal, Mithun; Prakash, Anil

2013-05-01

New derivatives of 7-chloro-4-aminoquinoline Mannich base were prepared by selectively modifying the aliphatic diethyl amino function of isoquine with different aliphatic/aromatic heterocyclic primary amino moieties at Mannich side chain. The synthesized compounds were characterized by their analytical and spectral data, and screened for in-vitro antimalarial activity against a chloroquine-sensitive 3D7 strain of Plasmodium falciparum. All the compounds showed in-vitro antimalarial activity at the tested dose; which, however, was considerably less than that of the standard reference drug, chloroquine. Among synthesized compounds, compounds with cyclohexyl (2f), methyl (2c) substitutions showed better activity than compounds substituted with n-octyl (2a), propyl (2b), 3-aminopropyl (2d) and furan-2- ylmethyl (2e) moieties at aminomethyl side chain. The results clearly demonstrate that the compound substituted with saturated cycloalkyl moiety (cyclohexyl) exhibited to some extent increased activity as compared to the compound containing heterocyclic moiety (furan-2-ylmethyl), and compounds with short chain alkyl substitutions (methyl, propyl) were found to be more active than that of compounds with long chain alkyl substitution (n-octyl).

Analysis of volatile organic compound from Elaeis guineensis inflorescences planted on different soil types in Malaysia

NASA Astrophysics Data System (ADS)

Muhamad Fahmi, M. H.; Ahmad Bukhary, A. K.; Norma, H.; Idris, A. B.

2016-11-01

The main attractant compound for Eleidobius kamerunicus to male spikelet Elaeis guineensis (oil palm) were determined by analyzing volatile organic compound extracted from E. guineenses inflorescences planted on different soil types namely peat soil, clay soil and sandy soil. Anthesizing male oil palm inflorescences were randomly choosen from palm aged between 4-5 years old age. Extraction of the volatiles from the oil palm inflorescences were performed by Accelerated Solvent Extraction method (ASE). The extracted volatile compound were determined by using gas chromatography-mass spectrometry. Out of ten identified compound, estragole was found to be a major compound in sandy soil (37.49%), clay soil (30.71%) and peat soil (27.79%). Other compound such as 9,12-octadecadieonic acid and n-hexadecanoic acid were found as major compound in peat soil (27.18%) and (7.45%); sandy soil (14.15 %) and (9.31%); and clay soil (30.23%) and (4.99%). This study shows that estragole was the predominant volatile compound detected in oil palm inflorescences with highly concentrated in palm planted in sandy soil type.

Evaluating novel synthetic compounds active against Bacillus subtilis and Bacillus cereus spores using Live imaging with SporeTrackerX.

PubMed

Omardien, Soraya; Ter Beek, Alexander; Vischer, Norbert; Montijn, Roy; Schuren, Frank; Brul, Stanley

2018-06-14

An empirical approach was taken to screen a novel synthetic compound library designed to be active against Gram-positive bacteria. We obtained five compounds that were active against spores from the model organism Bacillus subtilis and the food-borne pathogen Bacillus cereus during our population based experiments. Using single cell live imaging we were able to observe effects of the compounds on spore germination and outgrowth. Difference in sensitivity to the compounds could be observed between B. subtilis and B. cereus using live imaging, with minor difference in the minimal inhibitory and bactericidal concentrations of the compounds against the spores. The compounds all delayed the bursting time of germinated spores and affected the generation time of vegetative cells at sub-inhibitory concentrations. At inhibitory concentrations spore outgrowth was prevented. One compound showed an unexpected potential for preventing spore germination at inhibitory concentrations, which merits further investigation. Our study shows the valuable role single cell live imaging can play in the final selection process of antimicrobial compounds.

Individual organic compounds in water extracts from podzolic soils of the Komi Republic

NASA Astrophysics Data System (ADS)

Shamrikova, E. V.; Punegov, V. V.; Gruzdev, I. V.; Vanchikova, E. V.; Vetoshkina, A. A.

2012-10-01

The contents of organic compounds in water extracts from organic horizons of loamy soils with different water contents from the medium taiga zone of the Komi Republic were determined by gas-liquid chromatography and chromatography-mass spectrometry. The mass concentration of organic carbon in the extracts was in the range of 290-330 mg/dm3; the mass fraction of the carbon from the identified compounds was 0.5-1.9%. Hydrocarbons made up about 60% of the total identified compounds; acids and their derivatives composed less than 40%. Most of the acids (40-70%) were aliphatic hydroxy acids. The tendencies in the formation of different classes of organic compounds were revealed depending on the degree of the soil hydromorphism. The acid properties of the water-soluble compounds were studied by pK spectroscopy. Five groups of compounds containing acid groups with similar pKa values were revealed. The compounds containing groups with pKa < 4.0 were predominant. The increase in the surface wetting favored the formation of compounds with pKa 3.2-4.0 and 7.4-8.4.

Toxicity prediction of compounds from turmeric (Curcuma longa L).

PubMed

Balaji, S; Chempakam, B

2010-10-01

Turmeric belongs to the ginger family Zingiberaceae. Currently, cheminformatics approaches are not employed in any of the spices to study the medicinal properties traditionally attributed to them. The aim of this study is to find the most efficacious molecule which does not have any toxic effects. In the present study, toxicity of 200 chemical compounds from turmeric were predicted (includes bacterial mutagenicity, rodent carcinogenicity and human hepatotoxicity). The study shows out of 200 compounds, 184 compounds were predicted as toxigenic, 136 compounds are mutagenic, 153 compounds are carcinogenic and 64 compounds are hepatotoxic. To cross validate our results, we have chosen the popular curcumin and found that curcumin and its derivatives may cause dose dependent hepatotoxicity. The results of these studies indicate that, in contrast to curcumin, few other compounds in turmeric which are non-mutagenic, non-carcinogenic, non-hepatotoxic, and do not have any side-effects. Hence, the cost-effective approach presented in this paper could be used to filter toxic compounds from the drug discovery lifecycle. Copyright (c) 2010 Elsevier Ltd. All rights reserved.

Outdoor passive air monitoring of semi volatile organic compounds (SVOCs): a critical evaluation of performance and limitations of polyurethane foam (PUF) disks.

PubMed

Bohlin, P; Audy, O; Škrdlíková, L; Kukučka, P; Přibylová, P; Prokeš, R; Vojta, Š; Klánová, J

2014-03-01

The most commonly used passive air sampler (PAS) (i.e. polyurethane foam (PUF) disk) is cheap, versatile, and capable of accumulating compounds present both in gas and particle phases. Its performance for particle associated compounds is however disputable. In this study, twelve sets of triplicate PUF-PAS were deployed outdoors for exposure periods of 1-12 weeks together with continuously operated active samplers, to characterize sampling efficiency and derive sampling rates (RS) for compounds belonging to 7 SVOC classes (including particle associated compounds). PUF-PAS efficiently and consistently sampled polychlorinated biphenyls (PCBs), organochlorine pesticides (OCPs), polycyclic aromatic hydrocarbons (PAHs), and eight novel brominated flame retardant (nBFR) compounds. Low accuracy and lack of sensitivity was observed for most polychlorinated dibenzo-p-dioxins/furans PCDD/Fs and polybrominated diphenyl ethers (PBDEs) (under the conditions of this study), with the exception of some congeners which may be used as qualitative markers for their respective classes. Application of compound specific RS was found crucial for all compounds except PCBs. Sampling efficiency of the particle associated compounds was often low.

Impact of cooking and handling conditions on furanic compounds in breaded fish products.

PubMed

Pérez-Palacios, T; Petisca, C; Henriques, R; Ferreira, I M P L V O

2013-05-01

This study evaluates the influence of cooking and handling conditions on the quantity of furanic compounds (furan, 2-furfural, furfuryl alcohol, 2-pentylfuran, 5-hydroxymethylfurfural) in breaded fish products. Oven-baking and reheating in the microwave lead to low furanic compounds formation in comparison with deep-frying. The use of olive oil for deep-frying promoted higher levels of furanic compounds than sunflower oil. The amounts of these compounds diminished as the temperature and time of deep-frying decreased as well as after a delay after deep-frying. Thus, the generation of furanic compounds can be minimized by adjusting the cooking method and conditions, such as using an electric oven, deep-frying in sunflower oil at 160°C during 4min, or waiting 10min after cooking. However, these conditions that reduce furanic compounds levels also reduce the content of volatile compounds related to the aroma and flavour of fried foods. In this sense, new efforts should be done to reduce the formation of furanic compounds without being detrimental to the volatile profile. Copyright © 2013 Elsevier Ltd. All rights reserved.

Thermodynamic and structure-property study of liquid-vapor equilibrium for aroma compounds.

PubMed

Tromelin, Anne; Andriot, Isabelle; Kopjar, Mirela; Guichard, Elisabeth

2010-04-14

Thermodynamic parameters (T, DeltaH degrees , DeltaS degrees , K) were collected from the literature and/or calculated for five esters, four ketones, two aldehydes, and three alcohols, pure compounds and compounds in aqueous solution. Examination of correlations between these parameters and the range values of DeltaH degrees and DeltaS degrees puts forward the key roles of enthalpy for vaporization of pure compounds and of entropy in liquid-vapor equilibrium of compounds in aqueous solution. A structure-property relationship (SPR) study was performed using molecular descriptors on aroma compounds to better understand their vaporization behavior. In addition to the role of polarity for vapor-liquid equilibrium of compounds in aqueous solution, the structure-property study points out the role of chain length and branching, illustrated by the correlation between the connectivity index CHI-V-1 and the difference between T and log K for vaporization of pure compounds and compounds in aqueous solution. Moreover, examination of the esters' enthalpy values allowed a probable conformation adopted by ethyl octanoate in aqueous solution to be proposed.

Comprehensive Characterization of Extractable and Nonextractable Phenolic Compounds by High-Performance Liquid Chromatography-Electrospray Ionization-Quadrupole Time-of-Flight of a Grape/Pomegranate Pomace Dietary Supplement.

PubMed

Pérez-Ramírez, Iza F; Reynoso-Camacho, Rosalía; Saura-Calixto, Fulgencio; Pérez-Jiménez, Jara

2018-01-24

Grape and pomegranate are rich sources of phenolic compounds, and their derived products could be used as ingredients for the development of functional foods and dietary supplements. However, the profile of nonextractable or macromolecular phenolic compounds in these samples has not been evaluated. Here, we show a comprehensive characterization of extractable and nonextractable phenolic compounds of a grape/pomegranate pomace dietary supplement using high-performance liquid chromatography-electrospray ionization-quadrupole time-of-flight (HPLC-ESI-QTOF) and matrix-assisted laser desorption/ionization (MALDI)-TOF techniques. The main extractable phenolic compounds were several anthocyanins (principally malvidin 3-O-glucoside) as well as gallotannins and gallagyl derivatives; some phenolic compounds were reported in grape or pomegranate for the first time. Additionally, there was a high proportion of nonextractable phenolic compounds, including vanillic acid, and dihydroxybenzoic acid. Unidentified polymeric structures were detected by MALDI-TOF MS analysis. This study shows that mixed grape and pomegranate pomaces are a source of different classes of phenolic compounds including a high proportion of nonextractable phenolic compounds.

Clinical breath analysis: Discriminating between human endogenous compounds and exogenous (environmental) chemical confounders

EPA Science Inventory

Volatile organic compounds (VOCs) in exhaled breath originate from current or previous environmental exposures (exogenous compounds) and internal metabolic anabolic and catabolic) production (endogenous compounds). The origins of certain VOCs in breath presumed to be endogenous ...

Bitter-type magnet plate design with compound conductor of ultrahigh mechanical strength

DOE Office of Scientific and Technical Information (OSTI.GOV)

Haubenberger, W.D.

1981-01-01

A Bitter-type magnet plate design based on a compound conductor of ultrahigh mechanical strength is described. An explosion-bonded and cold-worked copper-austenite compound is jointed by a special procedure with a soft compound sheet.

Pyridine group assisted addition of diazo-compounds to imines in the 3-CC reaction of 2-aminopyridines, aldehydes, and diazo-compounds.

PubMed

Gulevich, Anton V; Helan, Victoria; Wink, Donald J; Gevorgyan, Vladimir

2013-02-15

A novel three-component coupling (3-CC) reaction of 2-aminoazines, aromatic aldehydes, and diazo-compounds producing polyfunctional β-amino-α-diazo-compounds has been developed. The reaction features an unprecedented heterocycle-assisted addition of a diazo-compound to an imine. The obtained diazoesters were efficiently converted into valuable heterocycles as well as β-amino acid derivatives.

Highly sweet compounds of plant origin.

PubMed

Kim, Nam-Cheol; Kinghorn, A Douglas

2002-12-01

The demand for new alternative "low calorie" sweeteners for dietetic and diabetic purposes has increased worldwide. Although the currently developed and commercially used highly sweet sucrose substitutes are mostly synthetic compounds, the search for such compounds from natural sources is continuing. As of mid-2002, over 100 plant-derived sweet compounds of 20 major structural types had been reported, and were isolated from more than 25 different families of green plants. Several of these highly sweet natural products are marketed as sweeteners or flavoring agents in some countries as pure compounds, compound mixtures, or refined extracts. These highly sweet natural substances are reviewed herein.

Elastomer Compound Developed for High Wear Applications

NASA Technical Reports Server (NTRS)

Crawford, D.; Feuer, H.; Flanagan, D.; Rodriguez, G.; Teets, A.; Touchet, P.

1993-01-01

The U.S. Army is currently spending 300 million dollars per year replacing rubber track pads. An experimental rubber compound has been developed which exhibits 2 to 3 times greater service life than standard production pad compounds. To improve the service life of the tank track pads various aspects of rubber chemistry were explored including polymer, curing and reinforcing systems. Compounds that exhibited superior physical properties based on laboratory data were then fabricated into tank pads and field tested. This paper will discuss the compounding studies, laboratory data and field testing that led to the high wear elastomer compound.

Selective Sorbents For Purification Of Hydrocarbons

DOEpatents

Yang, Ralph T.; Yang, Frances H.; Takahashi, Akira; Hernandez-Maldonado, Arturo J.

2006-04-18

A method for removing thiophene and thiophene compounds from liquid fuel includes contacting the liquid fuel with an adsorbent which preferentially adsorbs the thiophene and thiophene compounds. The adsorption takes place at a selected temperature and pressure, thereby producing a non-adsorbed component and a thiophene/thiophene compound-rich adsorbed component. The adsorbent includes either a metal or a metal ion that is adapted to form p-complexation bonds with the thiophene and/or thiophene compounds, and the preferential adsorption occurs by p-complexation. A further method includes selective removal of aromatic compounds from a mixture of aromatic and aliphatic compounds.

Selective sorbents for purification of hydrocarbons

DOEpatents

Yang, Ralph T.; Hernandez-Maldonado, Arturo J.; Yang, Frances H.; Takahashi, Akira

2006-08-22

A method for removing thiophene and thiophene compounds from liquid fuel includes contacting the liquid fuel with an adsorbent which preferentially adsorbs the thiophene and thiophene compounds. The adsorption takes place at a selected temperature and pressure, thereby producing a non-adsorbed component and a thiophene/thiophene compound-rich adsorbed component. The adsorbent includes either a metal or a metal cation that is adapted to form .pi.-complexation bonds with the thiophene and/or thiophene compounds, and the preferential adsorption occurs by .pi.-complexation. A further method includes selective removal of aromatic compounds from a mixture of aromatic and aliphatic compounds.

Selective sorbents for purification of hydrocarbons

DOEpatents

Yang, Ralph T.; Yang, Frances H.; Takahashi, Akira; Hernandez-Maldonado, Arturo J.

2006-05-30

A method for removing thiophene and thiophene compounds from liquid fuel includes contacting the liquid fuel with an adsorbent which preferentially adsorbs the thiophene and thiophene compounds. The adsorption takes place at a selected temperature and pressure, thereby producing a non-adsorbed component and a thiophene/thiophene compound-rich adsorbed component. The adsorbent includes either a metal or a metal cation that is adapted to form .pi.-complexation bonds with the thiophene and/or thiophene compounds, and the preferential adsorption occurs by .pi.-complexation. A further method includes selective removal of aromatic compounds from a mixture of aromatic and aliphatic compounds.

Selective sorbents for purification of hydrocartons

DOEpatents

Yang, Ralph T.; Yang, Frances H.; Takahashi, Akira; Hermandez-Maldonado, Arturo J.

2006-12-12

A method for removing thiophene and thiophene compounds from liquid fuel includes contacting the liquid fuel with an adsorbent which preferentially adsorbs the thiophene and thiophene compounds. The adsorption takes place at a selected temperature and pressure, thereby producing a non-adsorbed component and a thiophene/thiophene compound-rich adsorbed component. The adsorbent includes either a metal or a metal ion that is adapted to form .pi.-complexation bonds with the thiophene and/or thiophene compounds, and the preferential adsorption occurs by .pi.-complexation. A further method includes selective removal of aromatic compounds from a mixture of aromatic and aliphatic compounds.

Chemical constituents and biological activities from branches of Colubrina asiatica.

PubMed

Sangsopha, Watchara; Kanokmedhakul, Kwanjai; Lekphrom, Ratsami; Kanokmedhakul, Somdej

2018-05-01

Sixteen compounds were isolated from a Thai medicinal plant, Colubrina asiatica. The isolated compounds were elucidated on the basis of spectroscopic methods (IR, 1D and 2D NMR) as six triterpene acids (1-6), five steroids (7-11), one benzoic acid derivative (12), two peptides (13 and 14), one sesquiterpenoid (15) and one jujubogenin (16). Compounds 3 and 10 showed antimalarial activity against Plasmodium falciparum. Compound 5 showed antimycobacterial activity. Moreover, compounds 3, 5, 6, 10 and 14 exhibited weak cytotoxicity against cancer cell lines. Compounds 1-15 have been isolated for the first time from this plant.

Antioxidant and Antiplasmodial Activities of Bergenin and 11-O-Galloylbergenin Isolated from Mallotus philippensis

PubMed Central

Khan, Hamayun; Amin, Hazrat; Ullah, Asad; Saba, Sumbal; Rafique, Jamal; Khan, Khalid; Ahmad, Nasir; Badshah, Syed Lal

2016-01-01

Two important biologically active compounds were isolated from Mallotus philippensis. The isolated compounds were characterized using spectroanalytical techniques and found to be bergenin (1) and 11-O-galloylbergenin (2). The in vitro antioxidant and antiplasmodial activities of the isolated compounds were determined. For the antioxidant potential, three standard analytical protocols, namely, DPPH radical scavenging activity (RSA), reducing power assay (RPA), and total antioxidant capacity (TAC) assay, were adopted. The results showed that compound 2 was found to be more potent antioxidant as compared to 1. Fascinatingly, compound 2 displayed better EC50 results as compared to α-tocopherol while being comparable with ascorbic acid. The antiplasmodial assay data showed that both the compound exhibited good activity against chloroquine sensitive strain of Plasmodium falciparum (D10) and IC50 values were found to be less than 8 μM. The in silico molecular docking analyses were also performed for the determination of binding affinity of the isolated compounds using P. falciparum proteins PfLDH and Pfg27. The results showed that compound 2 has high docking score and binding affinity to both protein receptors as compared to compound 1. The demonstrated biological potentials declared that compound 2 could be the better natural antioxidant and antiplasmodial candidate. PMID:26998192

Autophagic compound database: A resource connecting autophagy-modulating compounds, their potential targets and relevant diseases.

PubMed

Deng, Yiqi; Zhu, Lingjuan; Cai, Haoyang; Wang, Guan; Liu, Bo

2018-06-01

Autophagy, a highly conserved lysosomal degradation process in eukaryotic cells, can digest long-lived proteins and damaged organelles through vesicular trafficking pathways. Nowadays, mechanisms of autophagy have been gradually elucidated and thus the discovery of small-molecule drugs targeting autophagy has always been drawing much attention. So far, some autophagy-related web servers have been available online to facilitate scientists to obtain the information relevant to autophagy conveniently, such as HADb, CTLPScanner, iLIR server and ncRDeathDB. However, to the best of our knowledge, there is not any web server available about the autophagy-modulating compounds. According to published articles, all the compounds and their relations with autophagy were anatomized. Subsequently, an online Autophagic Compound Database (ACDB) (http://www.acdbliulab.com/) was constructed, which contained information of 357 compounds with 164 corresponding signalling pathways and potential targets in different diseases. We achieved a great deal of information of autophagy-modulating compounds, including compounds, targets/pathways and diseases. ACDB is a valuable resource for users to access to more than 300 curated small-molecule compounds correlated with autophagy. Autophagic compound database will facilitate to the discovery of more novel therapeutic drugs in the near future. © 2017 John Wiley & Sons Ltd.

Pharmaceutical compounds in shallow groundwater in non-agricultural areas of Minnesota: study design, methods, and data, 2013

USGS Publications Warehouse

Elliott, Sarah M.; Erickson, Melinda L.

2014-01-01

The U.S. Geological Survey, in cooperation with the Minnesota Pollution Control Agency, completed a study on the occurrence of pharmaceutical compounds and other contaminants of emerging concern in shallow groundwater in non-agricultural areas of Minnesota during 2013. This report describes the study design and methods for the study on the occurrence of pharmaceuticals and other contaminants of emerging concern, and presents the data collected on pharmaceutical compounds. Samples were analyzed by the U.S. Geological Survey National Water Quality Laboratory for 110 pharmaceutical compounds using research method 9017. Samples from 21 of 45 wells had detectable concentrations of at least one of the 110 compounds analyzed. One sample contained detectable concentrations of nine compounds, which was the most detected in a single sample. Fewer than five compounds were detected in most samples. Among all samples, 27 of the 110 compounds were detected in groundwater from at least one well. Desmethyldiltiazem and nicotine were the most frequently detected compounds, each detected in 5 of 46 environmental samples (one well was sampled twice so a total of 46 environmental samples were collected from 45 wells). Caffeine had the highest detectable concentration of all the compounds at 2,060 nanograms per liter.

Synthesis, biological evaluation and molecular modeling of novel series of pyridine derivatives as anticancer, anti-inflammatory and analgesic agents

NASA Astrophysics Data System (ADS)

Helal, M. H.; El-Awdan, S. A.; Salem, M. A.; Abd-elaziz, T. A.; Moahamed, Y. A.; El-Sherif, A. A.; Mohamed, G. A. M.

2015-01-01

This paper presents a combined synthesis; characterization, computational and biological activity studies of novel series of pyridines heterocyclic compounds. The compounds have been characterized by elemental analyses and spectral like IR, 1H NMR, 13C NMR and MS studies. Michael addition of substituted-2-methoxycarbonylacetanilide 2a,b on the α-substituted cinnamonitriles 3a-d gave the corresponding 2-pyridone derivatives 5-10. Structures of the titled compounds cited in this article were elucidated by spectrometric data (IR, 1H NMR, 13C NMR and MS). The molecular modeling of the synthesized compounds has been drawn and their molecular parameters were calculated. Also, valuable information is obtained from the calculation of molecular parameters including electronegativity, net dipole moment of the compounds, total energy, electronic energy, binding energy, HOMO and LUMO energy. Various in vitro antitumor as well as in vivo anti-inflammatory and analgesic activities of the synthesized compounds were investigated. Evaluation of anti-inflammatory activity of test compounds was performed using carrageenan induced paw edema in rats. All the tested compounds showed moderate to good activity. The SAR results indicate that all compounds showed moderate to good activity, among these 7 and 10 compounds having -N(CH3)2 group are most effective.

Compounds with species and cell type specific toxicity identified in a 2000 compound drug screen of neural stem cells and rat mixed cortical neurons.

PubMed

Malik, Nasir; Efthymiou, Anastasia G; Mather, Karly; Chester, Nathaniel; Wang, Xiantao; Nath, Avindra; Rao, Mahendra S; Steiner, Joseph P

2014-12-01

Human primary neural tissue is a vital component for the quick and simple determination of chemical compound neurotoxicity in vitro. In particular, such tissue would be ideal for high-throughput screens that can be used to identify novel neurotoxic or neurotherapeutic compounds. We have previously established a high-throughput screening platform using human induced pluripotent stem cell (iPSC)-derived neural stem cells (NSCs) and neurons. In this study, we conducted a 2000 compound screen with human NSCs and rat cortical cells to identify compounds that are selectively toxic to each group. Approximately 100 of the tested compounds showed specific toxicity to human NSCs. A secondary screen of a small subset of compounds from the primary screen on human iPSCs, NSC-derived neurons, and fetal astrocytes validated the results from >80% of these compounds with some showing cell specific toxicity. Amongst those compounds were several cardiac glycosides, all of which were selectively toxic to the human cells. As the screen was able to reliably identify neurotoxicants, many with species and cell-type specificity, this study demonstrates the feasibility of this NSC-driven platform for higher-throughput neurotoxicity screens. Published by Elsevier B.V.

Synthesis of Amide and Ester Derivatives of Cinnamic Acid and Its Analogs: Evaluation of Their Free Radical Scavenging and Monoamine Oxidase and Cholinesterase Inhibitory Activities.

PubMed

Takao, Koichi; Toda, Kazuhiro; Saito, Takayuki; Sugita, Yoshiaki

2017-01-01

A series of cinnamic acid derivatives, amides (1-12) and esters (13-22), were synthesized, and structure-activity relationships for antioxidant activity, and monoamine oxidases (MAO) A and B, acetylcholinesterase, and butyrylcholinesterase (BChE) inhibitory activities were analyzed. Among the synthesized compounds, compounds 1-10, 12-18, and rosmarinic acid (23), which contained catechol, o-methoxyphenol or 5-hydroxyindole moieties, showed potent 1,1-diphenyl-2-picrylhydrazyl (DPPH) free radical scavenging activity. Compounds 9-11, 15, 17-22 showed potent and selective MAO-B inhibitory activity. Compound 20 was the most potent inhibitor of MAO-B. Compounds 18 and 21 showed moderate BChE inhibitory activity. In addition, compound 18 showed potent antioxidant activity and MAO-B inhibitory activity. In a comparison of the cinnamic acid amides and esters, the amides exhibited more potent DPPH free radical scavenging activity, while the esters showed stronger inhibitory activities against MAO-B and BChE. These results suggested that cinnamic acid derivatives such as compound 18, p-coumaric acid 3,4-dihydroxyphenethyl ester, and compound 20, p-coumaric acid phenethyl ester, may serve as lead compounds for the development of novel MAO-B inhibitors and candidate lead compounds for the prevention or treatment of Alzheimer's disease.

Efficiency of conventional drinking-water-treatment processes in removal of pharmaceuticals and other organic compounds

USGS Publications Warehouse

Stackelberg, P.E.; Gibs, J.; Furlong, E.T.; Meyer, M.T.; Zaugg, S.D.; Lippincott, R.L.

2007-01-01

Samples of water and sediment from a conventional drinking-water-treatment (DWT) plant were analyzed for 113 organic compounds (OCs) that included pharmaceuticals, detergent degradates, flame retardants and plasticizers, polycyclic aromatic hydrocarbons (PAHs), fragrances and flavorants, pesticides and an insect repellent, and plant and animal steroids. 45 of these compounds were detected in samples of source water and 34 were detected in samples of settled sludge and (or) filter-backwash sediments. The average percent removal of these compounds was calculated from their average concentration in time-composited water samples collected after clarification, disinfection (chlorination), and granular-activated-carbon (GAC) filtration. In general, GAC filtration accounted for 53% of the removal of these compounds from the aqueous phase; disinfection accounted for 32%, and clarification accounted for 15%. The effectiveness of these treatments varied widely within and among classes of compounds; some hydrophobic compounds were strongly oxidized by free chlorine, and some hydrophilic compounds were partly removed through adsorption processes. The detection of 21 of the compounds in 1 or more samples of finished water, and of 3 to 13 compounds in every finished-water sample, indicates substantial but incomplete degradation or removal of OCs through the conventional DWT process used at this plant. ?? 2007 Elsevier B.V. All rights reserved.

Efficiency of conventional drinking-water-treatment processes in removal of pharmaceuticals and other organic compounds.

PubMed

Stackelberg, Paul E; Gibs, Jacob; Furlong, Edward T; Meyer, Michael T; Zaugg, Steven D; Lippincott, R Lee

2007-05-15

Samples of water and sediment from a conventional drinking-water-treatment (DWT) plant were analyzed for 113 organic compounds (OCs) that included pharmaceuticals, detergent degradates, flame retardants and plasticizers, polycyclic aromatic hydrocarbons (PAHs), fragrances and flavorants, pesticides and an insect repellent, and plant and animal steroids. 45 of these compounds were detected in samples of source water and 34 were detected in samples of settled sludge and (or) filter-backwash sediments. The average percent removal of these compounds was calculated from their average concentration in time-composited water samples collected after clarification, disinfection (chlorination), and granular-activated-carbon (GAC) filtration. In general, GAC filtration accounted for 53% of the removal of these compounds from the aqueous phase; disinfection accounted for 32%, and clarification accounted for 15%. The effectiveness of these treatments varied widely within and among classes of compounds; some hydrophobic compounds were strongly oxidized by free chlorine, and some hydrophilic compounds were partly removed through adsorption processes. The detection of 21 of the compounds in 1 or more samples of finished water, and of 3 to 13 compounds in every finished-water sample, indicates substantial but incomplete degradation or removal of OCs through the conventional DWT process used at this plant.

Characterization of selected volatile organic compounds, polycyclic aromatic hydrocarbons and carbonyl compounds at a roadside monitoring station

NASA Astrophysics Data System (ADS)

Ho, K. F.; Lee, S. C.; Chiu, Gloria M. Y.

Volatile organic compounds (VOCs), PAHs and carbonyl compounds are the major toxic components in Hong Kong. Emissions from motor vehicles have been one of the primary pollution sources in the metropolitan areas throughout Hong Kong for a long time. A 1-yr monitoring program for VOCs, PAHs and carbonyl compounds had been performed at a roadside urban station at Hong Kong Polytechnic University in order to determine the variations and correlations of each selected species (VOCs, PAHs and carbonyl compounds). This study is aimed to analyze toxic volatile organic compounds (benzene, toluene, ethylbenzene and xylene), two carbonyl compounds (formaldehyde, acetaldehyde), and selective polycyclic aromatic hydrocarbons. The monitoring program started from 16 April 1999 to 30 March 2000. Ambient VOC concentrations, many of which originate from the same sources as particulate PAHs and carbonyls compounds, show significant quantities of benzene, toluene and xylenes. Correlations and multivariate analysis of selected gaseous and particulate phase organic pollutants were performed. Source identification by principle component analysis and hierarchical cluster analysis allowed the identification of four sources (factors) for the roadside monitoring station. Factor 1 represents the effect of diesel vehicle exhaust. Factor 2 shows the contribution of aromatic compounds. Factor 3 explains photochemical products—formaldehyde and acetaldehyde. Factor 4 explains the effect of gasoline vehicle exhaust.

Newly Identified DDT-Related Compounds Accumulating in Southern California Bottlenose Dolphins.

PubMed

Mackintosh, Susan A; Dodder, Nathan G; Shaul, Nellie J; Aluwihare, Lihini I; Maruya, Keith A; Chivers, Susan J; Danil, Kerri; Weller, David W; Hoh, Eunha

2016-11-15

Nontargeted GC×GC-TOF/MS analysis of blubber from 8 common bottlenose dolphins (Tursiops truncatus) inhabiting the Southern California Bight was performed to identify novel, bioaccumulative DDT-related compounds and to determine their abundance relative to the commonly studied DDT-related compounds. We identified 45 bioaccumulative DDT-related compounds of which the majority (80%) is not typically monitored in environmental media. Identified compounds include transformation products, technical mixture impurities such as tris(chlorophenyl)methane (TCPM), the presumed TCPM metabolite tris(chlorophenyl)methanol (TCPMOH), and structurally related compounds with unknown sources, such as hexa- to octachlorinated diphenylethene. To investigate impurities in pesticide mixtures as possible sources of these compounds, we analyzed technical DDT, the primary source of historical contamination in the region, and technical Dicofol, a current use pesticide that contains DDT-related compounds. The technical mixtures contained only 33% of the compounds identified in the blubber, suggesting that transformation products contribute to the majority of the load of DDT-related contaminants in these sentinels of ocean health. Quantitative analysis revealed that TCPM was the second most abundant compound class detected in the blubber, following DDE, and TCPMOH loads were greater than DDT. QSPR estimates verified 4,4',4″-TCPM and 4,4'4,″-TCPMOH are persistent and bioaccumulative.

Effect of freeze-drying and oven-drying on volatiles and phenolics composition of grape skin.

PubMed

de Torres, C; Díaz-Maroto, M C; Hermosín-Gutiérrez, I; Pérez-Coello, M S

2010-02-15

Grape skins are the part of the fruit with the highest amount of volatile and polyphenolic compounds. Volatile compounds give the fruit and other grape derivatives their flavour. Polyphenolic compounds are responsible for the colour of the fruit, juice and wine, and also act as very important natural antioxidant compounds. Dehydration is a method used to prevent the damage of these compounds over time. Nevertheless, in the case of volatile compounds, removing water can cause compound degradation or the evaporation of such compounds. This work studied two drying methods, freeze-drying and oven-drying, at 60 degrees C, as skin preservation methods. The skins from two grape varieties, Carménère and Cabernet Sauvignon, were dried. Many volatile compounds, which are of interest in the aroma profile, were identified in both varieties as terpenes (linalool, etc.), sesquiterpenes (farnesol), norisoprenoids (vitispirane, etc.), C(6) alcohols (1-hexanol, etc.), etc., and their amount decreased significantly with the oven-drying method, in contrast to the freeze-drying method. Both phenolic compounds, anthocyanins and flavonols, were identified in fresh and dehydrated samples, thus resulting in the freeze-drying method being less aggressive than oven-drying methods. Copyright 2009 Elsevier B.V. All rights reserved.

Design, synthesis, antiviral activity and mode of action of phenanthrene-containing N-heterocyclic compounds inspired by the phenanthroindolizidine alkaloid antofine.

PubMed

Yu, Xiuling; Wei, Peng; Wang, Ziwen; Liu, Yuxiu; Wang, Lizhong; Wang, Qingmin

2016-02-01

The phenanthroindolizidine alkaloid antofine and its analogues have excellent antiviral activity against tobacco mosaic virus (TMV). To simplify the structure and the synthesis of the phenanthroindolizidine alkaloid, a series of phenanthrene-containing N-heterocyclic compounds (compounds 1 to 33) were designed and synthesised, based on the intermolecular interaction of antofine and TMV RNA, and systematically evaluated for their anti-TMV activity. Most of these compounds exhibited good to reasonable anti-TMV activity. The optimum compounds 5, 12 and 21 displayed higher activity than the lead compound antofine and commercial ribavirin. Compound 12 was chosen for field trials of antiviral efficacy against TMV, and was found to exhibit better activity than control plant virus inhibitors. Compounds 5 and 12 were chosen for mode of action studies. The changes in fluorescence intensity of compounds 5 and 12 on separated TMV RNA showed that these small molecules can also bind to TMV RNA, but the mode is very different from that of antofine. The compounds combining phenanthrene and an N-heterocyclic ring could maintain the anti-TMV activity of phenanthroindolizidines, but their modes of action are different from that of antofine. The present study lays a good foundation for us to find more efficient anti-plant virus reagents. © 2015 Society of Chemical Industry.

A review on the synthesis, crystal growth, structure and physical properties of rare earth based quaternary intermetallic compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mumbaraddi, Dundappa; Sarkar, Sumanta; Peter, Sebastian C., E-mail: sebastiancp@jncasr.ac.in

2016-04-15

This review highlights the synthesis and crystal growth of quaternary intermetallic compounds based on rare earth metals. In the first part of this review, we highlight briefly about intermetallics and their versatile properties in comparison to the constituent elements. In the next part, we have discussed about various synthesis techniques with more focus on the metal flux technique towards the well shaped crystal growth of novel compounds. In the subsequent parts, several disordered quaternary compounds have been reviewed and then outlined most known ordered quaternary compounds with their complex structure. A special attention has been given to the ordered compoundsmore » with structural description and relation to the parent binary and ternary compounds. The importance of electronic and structural feature is highlighted as the key roles in designing these materials for emerging applications. - Graphical abstract: Rare earth based quaternary intermetallic compounds crystallize in complex novel crystal structures. The diversity in the crystal structure may induce unique properties and can be considered them as future materials. - Highlights: • Crystal growth and crystal structure of quaternary rare earth based intermetallics. • Structural complexity of quaternary compounds in comparison to the parent compounds. • Novel quaternary compounds display unique crystal structure.« less

Optimization and application of atmospheric pressure chemical and photoionization hydrogen-deuterium exchange mass spectrometry for speciation of oxygen-containing compounds.

PubMed

Acter, Thamina; Kim, Donghwi; Ahmed, Arif; Jin, Jang Mi; Yim, Un Hyuk; Shim, Won Joon; Kim, Young Hwan; Kim, Sunghwan

2016-05-01

This paper presents a detailed investigation of the feasibility of optimized positive and negative atmospheric pressure chemical ionization (APCI) mass spectrometry (MS) and atmospheric pressure photoionization (APPI) MS coupled to hydrogen-deuterium exchange (HDX) for structural assignment of diverse oxygen-containing compounds. The important parameters for optimization of HDX MS were characterized. The optimized techniques employed in the positive and negative modes showed satisfactory HDX product ions for the model compounds when dichloromethane and toluene were employed as a co-solvent in APCI- and APPI-HDX, respectively. The evaluation of the mass spectra obtained from 38 oxygen-containing compounds demonstrated that the extent of the HDX of the ions was structure-dependent. The combination of information provided by different ionization techniques could be used for better speciation of oxygen-containing compounds. For example, (+) APPI-HDX is sensitive to compounds with alcohol, ketone, or aldehyde substituents, while (-) APPI-HDX is sensitive to compounds with carboxylic functional groups. In addition, the compounds with alcohol can be distinguished from other compounds by the presence of exchanged peaks. The combined information was applied to study chemical compositions of degraded oils. The HDX pattern, double bond equivalent (DBE) distribution, and previously reported oxidation products were combined to predict structures of the compounds produced from oxidation of oil. Overall, this study shows that APCI- and APPI-HDX MS are useful experimental techniques that can be applied for the structural analysis of oxygen-containing compounds.

Antialgal compounds with antialgal activity against the common red tide microalgae from a green algae Ulva pertusa.

PubMed

Sun, Ying-Ying; Zhou, Wen-Jing; Wang, Hui; Guo, Gan-Lin; Su, Zhen-Xia; Pu, Yin-Fang

2018-08-15

Nine antialgal active compounds, (i.e. trehalose (1), twenty-two methyl carbonate (2), (-)-dihydromenisdaurilide (3), 3,7,11,15-tetramethyl-2-hexadecen-1-ol (4), isophytol (5), 8-hexadecenol (6), 17-hydroxyheptadecanoic acid (7), trans-asarone (8) and 2-amino-3-mercaptopropanoic acid (9)) were isolated from Ulva pertusa for the first time by sephadex LH-20 column chromatography, silica gel column chromatography and repeated preparative TLC. Except for compound 4, all compounds represented novel isolated molecules from marine macroalgae. Further, antialgal activities of these compounds against Amphidinium carterae, Heterosigma akashiwo, Karenia mikimitoi, Phaeocystis globosa, Prorocentrum donghaiense and Skeletonema costatum were investigated for the first time. Results showed these nine compounds have selectivity antialgal effects on all test red tide microalgae, and antialgal activities against red tide microalgae obviously enhanced with the increase of concentration of antialgal compounds. Based on this, EC 50-96 h values of these nine compounds for six red tide microalgae were obtained for the first time. By analyzing and comparing EC 50-96 h values, it has been determined that seven compounds (1, 3, 4, 6, 7, 8 and 9) showed the superior application potential than potassium dichromate or gossonorol and other six compounds as a characteristic antialgal agent against Heterosigma akashiwo, Karenia mikimitoi and Prorocentrum donghaiense. Overall this study has suggested that green algae Ulva pertusa is a new source of bioactive compounds with antialgal activity. Copyright © 2018. Published by Elsevier Inc.

Geogenic organic contaminants in the low-rank coal-bearing Carrizo-Wilcox aquifer of East Texas, USA

NASA Astrophysics Data System (ADS)

Chakraborty, Jayeeta; Varonka, Matthew; Orem, William; Finkelman, Robert B.; Manton, William

2017-06-01

The organic composition of groundwater along the Carrizo-Wilcox aquifer in East Texas (USA), sampled from rural wells in May and September 2015, was examined as part of a larger study of the potential health and environmental effects of organic compounds derived from low-rank coals. The quality of water from the low-rank coal-bearing Carrizo-Wilcox aquifer is a potential environmental concern and no detailed studies of the organic compounds in this aquifer have been published. Organic compounds identified in the water samples included: aliphatics and their fatty acid derivatives, phenols, biphenyls, N-, O-, and S-containing heterocyclic compounds, polycyclic aromatic hydrocarbons (PAHs), aromatic amines, and phthalates. Many of the identified organic compounds (aliphatics, phenols, heterocyclic compounds, PAHs) are geogenic and originated from groundwater leaching of young and unmetamorphosed low-rank coals. Estimated concentrations of individual compounds ranged from about 3.9 to 0.01 μg/L. In many rural areas in East Texas, coal strata provide aquifers for drinking water wells. Organic compounds observed in groundwater are likely to be present in drinking water supplied from wells that penetrate the coal. Some of the organic compounds identified in the water samples are potentially toxic to humans, but at the estimated levels in these samples, the compounds are unlikely to cause acute health problems. The human health effects of low-level chronic exposure to coal-derived organic compounds in drinking water in East Texas are currently unknown, and continuing studies will evaluate possible toxicity.

The Effect of Excipients on the Permeability of BCS Class III Compounds and Implications for Biowaivers.

PubMed

Parr, Alan; Hidalgo, Ismael J; Bode, Chris; Brown, William; Yazdanian, Mehran; Gonzalez, Mario A; Sagawa, Kazuko; Miller, Kevin; Jiang, Wenlei; Stippler, Erika S

2016-01-01

Currently, the FDA allows biowaivers for Class I (high solubility and high permeability) and Class III (high solubility and low permeability) compounds of the Biopharmaceutics Classification System (BCS). Scientific evidence should be provided to support biowaivers for BCS Class I and Class III (high solubility and low permeability) compounds. Data on the effects of excipients on drug permeability are needed to demonstrate that commonly used excipients do not affect the permeability of BCS Class III compounds, which would support the application of biowaivers to Class III compounds. This study was designed to generate such data by assessing the permeability of four BCS Class III compounds and one Class I compound in the presence and absence of five commonly used excipients. The permeability of each of the compounds was assessed, at three to five concentrations, with each excipient in two different models: Caco-2 cell monolayers, and in situ rat intestinal perfusion. No substantial increases in the permeability of any of the compounds were observed in the presence of any of the tested excipients in either of the models, with the exception of disruption of Caco-2 cell monolayer integrity by sodium lauryl sulfate at 0.1 mg/ml and higher. The results suggest that the absorption of these four BCS Class III compounds would not be greatly affected by the tested excipients. This may have implications in supporting biowaivers for BCS Class III compounds in general.

Moving beyond the van Krevelen Diagram: A New Stoichiometric Approach for Compound Classification in Organisms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rivas-Ubach, Albert; Liu, Yina; Bianchi, Thomas S.

van Krevelen diagrams (O:C vs H:C ratios of elemental formulas) have been widely used in studies to obtain an estimation of the main compound categories present in environmental samples. However, the limits defining a specific compound category based solely on O:C and H:C ratios of elemental formulas have never been accurately listed or proposed to classify metabolites in biological samples. Furthermore, while O:C vs. H:C ratios of elemental formulas can provide an overview of the compound categories, such classification is inefficient because of the large overlap among different compound categories along both axes. We propose a more accurate compound classificationmore » for biological samples analyzed by high-resolution mass spectrometry-based on an assessment of the C:H:O:N:P stoichiometric ratios of over 130,000 elemental formulas of compounds classified in 6 main categories: lipids, peptides, amino-sugars, carbohydrates, nucleotides and phytochemical compounds (oxy-aromatic compounds). Our multidimensional stoichiometric compound classification (MSCC) constraints showed a highly accurate categorization of elemental formulas to the main compound categories in biological samples with over 98% of accuracy representing a substantial improvement over any classification based on the classic van Krevelen diagram. This method represents a significant step forward in environmental research, especially ecological stoichiometry and eco-metabolomics studies, by providing a novel and robust tool to further our understanding the ecosystem structure and function through the chemical characterization of different biological samples.« less

Binding of Estrogenic Compounds to Recombinant Estrogen Receptor-α: Application to Environmental Analysis

PubMed Central

Pillon, Arnaud; Boussioux, Anne-Marie; Escande, Aurélie; Aït-Aïssa, Sélim; Gomez, Elena; Fenet, Hélène; Ruff, Marc; Moras, Dino; Vignon, Françoise; Duchesne, Marie-Josèphe; Casellas, Claude; Nicolas, Jean-Claude; Balaguer, Patrick

2005-01-01

Estrogenic activity in environmental samples could be mediated through a wide variety of compounds and by various mechanisms. High-affinity compounds for estrogen receptors (ERs), such as natural or synthetic estrogens, as well as low-affinity compounds such as alkylphenols, phthalates, and polychlorinated biphenyls are present in water and sediment samples. Furthermore, compounds such as polycyclic aromatic hydrocarbons, which do not bind ERs, modulate estrogen activity by means of the aryl hydrocarbon receptor (AhR). In order to characterize compounds that mediate estrogenic activity in river water and sediment samples, we developed a tool based on the ER-αligand-binding domain, which permitted us to estimate contaminating estrogenic compound affinities. We designed a simple transactivation assay in which compounds of high affinity were captured by limited amounts of recombinant ER-αand whose capture led to a selective inhibition of transactivation. This approach allowed us to bring to light that water samples contain estrogenic compounds that display a high affinity for ERs but are present at low concentrations. In sediment samples, on the contrary, we showed that estrogenic compounds possess a low affinity and are present at high concentration. Finally, we used immobilized recombinant ER-αto separate ligands for ER and AhR that are present in river sediments. Immobilized ER-α, which does not retain dioxin-like compounds, enabled us to isolate and concentrate ER ligands to facilitate their further analysis. PMID:15743715

Antiviral Screening of Multiple Compounds against Ebola Virus.

PubMed

Dowall, Stuart D; Bewley, Kevin; Watson, Robert J; Vasan, Seshadri S; Ghosh, Chandradhish; Konai, Mohini M; Gausdal, Gro; Lorens, James B; Long, Jason; Barclay, Wendy; Garcia-Dorival, Isabel; Hiscox, Julian; Bosworth, Andrew; Taylor, Irene; Easterbrook, Linda; Pitman, James; Summers, Sian; Chan-Pensley, Jenny; Funnell, Simon; Vipond, Julia; Charlton, Sue; Haldar, Jayanta; Hewson, Roger; Carroll, Miles W

2016-10-27

In light of the recent outbreak of Ebola virus (EBOV) disease in West Africa, there have been renewed efforts to search for effective antiviral countermeasures. A range of compounds currently available with broad antimicrobial activity have been tested for activity against EBOV. Using live EBOV, eighteen candidate compounds were screened for antiviral activity in vitro. The compounds were selected on a rational basis because their mechanisms of action suggested that they had the potential to disrupt EBOV entry, replication or exit from cells or because they had displayed some antiviral activity against EBOV in previous tests. Nine compounds caused no reduction in viral replication despite cells remaining healthy, so they were excluded from further analysis (zidovudine; didanosine; stavudine; abacavir sulphate; entecavir; JB1a; Aimspro; celgosivir; and castanospermine). A second screen of the remaining compounds and the feasibility of appropriateness for in vivo testing removed six further compounds (ouabain; omeprazole; esomeprazole; Gleevec; D-LANA-14; and Tasigna). The three most promising compounds (17-DMAG; BGB324; and NCK-8) were further screened for in vivo activity in the guinea pig model of EBOV disease. Two of the compounds, BGB324 and NCK-8, showed some effect against lethal infection in vivo at the concentrations tested, which warrants further investigation. Further, these data add to the body of knowledge on the antiviral activities of multiple compounds against EBOV and indicate that the scientific community should invest more effort into the development of novel and specific antiviral compounds to treat Ebola virus disease.

The major bioactive components of seaweeds and their mosquitocidal potential.

PubMed

Yu, Ke-Xin; Jantan, Ibrahim; Ahmad, Rohani; Wong, Ching-Lee

2014-09-01

Seaweeds are one of the most widely studied natural resources for their biological activities. Novel seaweed compounds with unique chemical structures have been reported for their pharmacological properties. The urge to search for novel insecticidal compound with a new mode of action for development of botanical insecticides supports the relevant scientific research on discovering the bioactive compounds in seaweeds. The mosquitocidal potential of seaweed extracts and their isolated compounds are documented in this review paper, along with the discussion on bioactivities of the major components of seaweeds such as polysaccharides, phenolics, proteins, terpenes, lipids, and halogenated compounds. The effects of seaweed extracts and compounds toward different life stages of mosquito (egg, larva, pupa, and adult), its growth, development, and reproduction are elaborated. The structure-activity relationships of mosquitocidal compounds are discussed to extrapolate the possible chemical characteristics of seaweed compounds responsible for insecticidal properties. Furthermore, the possible target sites and mode of actions of the mosquitocidal seaweed compounds are included in this paper. The potential synergistic effects between seaweeds and commercial insecticides as well as the toxic effects of seaweed extracts and compounds toward other insects and non-target organisms in the same habitat are also described. On top of that, various factors that influence the mosquitocidal potential of seaweeds, such as abiotic and biotic variables, sample preparation, test procedures, and considerations for a precise experimental design are discussed. The potential of active seaweed extracts and compounds in the development of effective bioinsecticide are also discussed.

Peanut flavor compounds from amino acid precursors

USDA-ARS?s Scientific Manuscript database

Investigations to determine the chemical compounds responsible for peanut flavor have traditionally depended on the analysis of volatile compounds. The more recent field of the study of metabolomics provides new tools and approaches for the determination of chemical compounds that are lost, created...

Flavonoids isolated from Sinopodophylli Fructus and their bioactivities against human breast cancer cells.

PubMed

Wang, Qing-Hui; Guo, Shuai; Yang, Xue-Yan; Zhang, Yi-Fan; Shang, Ming-Ying; Shang, Ying-Hui; Xiao, Jun-Jun; Cai, Shao-Qing

2017-03-01

Four prenylated flavonoids compounds 1-4, named sinopodophyllines A-D, and a flavonoid glycoside (compound 13), sinopodophylliside A, together with 19 known compounds (compounds 5-12 and 14-24) were isolated from the fruits of Sinopodophyllum hexandrum. The structures of new compounds were elucidated by extensive spectroscopic analysis, including HRESIMS, 1D and 2D NMR. Compounds 1-6, 9-11, and 14-17 were tested for their cytotoxicity against human breast-cancer T47D, MCF-7 and MDA-MB-231 cells in vitro, and compounds 2, 5, 6, 10 and 11 showed significant cytotoxicity (IC 50 values < 10 μmol·L -1 ) against T47D cells. Copyright © 2017 China Pharmaceutical University. Published by Elsevier B.V. All rights reserved.

Synthesis, spectroscopic, and molecular structure characterizations of some azo derivatives of 2-hydroxyacetophenone

NASA Astrophysics Data System (ADS)

Albayrak, Çiğdem; Gümrükçüoğlu, İsmail E.; Odabaşoğlu, Mustafa; İskeleli, Nazan Ocak; Ağar, Erbil

2009-08-01

Some novel azo compounds were prepared by the reaction of 2-hydroxyacetophenone with aniline and its substituted derivatives. The structures of synthesized azo compounds were determined by IR, UV-Vis, 1H NMR and 13C NMR spectroscopic techniques and the structures of some of these compounds were also determined by X-ray diffraction studies. Structural analysis using IR in solid state shows that the azo form is favoured in the azo compounds whereas UV-Vis analysis of the azo compounds in solution has shown that there is a azo and ionic form. The azo compounds in the basic solvents dimethylformamide (DMF) and dimethylsulfoxide (DMSO) are both azo and ionic form while these compounds in ethyl alcohol (EtOH) and chloroform (CHCl 3) are only azo form.

Effect of lignocellulosic degradation compounds from steam explosion pretreatment on ethanol fermentation by thermotolerant yeast Kluyveromyces marxianus.

PubMed

Oliva, Jose Miguel; Sáez, Felicia; Ballesteros, Ignacio; González, Alberto; Negro, Maria José; Manzanares, Paloma; Ballesteros, Mercedes

2003-01-01

The filtrate from steam-pretreated poplar was analyzed to identify degradation compounds. The effect of selected compounds on growth and ethanolic fermentation of the thermotolerant yeast strain Kluyveromyces marxianus CECT 10875 was tested. Several fermentations on glucose medium, containing individual inhibitory compounds found in the hydrolysate, were carried out. The degree of inhibition on yeast strain growth and ethanolic fermentation was determined. At concentrations found in the prehy-drolysate, none of the individual compounds significantly affected the fermentation. For all tested compounds, growth was inhibited to a lesser extent than ethanol production. Lower concentrations of catechol (0.96 g/L) and 4-hydroxybenzaldehyde (1.02 g/L) were required to produce the 50% reduction in cell mass in comparison to other tested compounds.

Polyphenolic compounds with antioxidant potential and neuro-protective effect from Cimicifuga dahurica (Turcz.) Maxim.

PubMed

Qin, Rulan; Zhao, Ying; Zhao, Yudan; Zhou, Wanrong; Lv, Chongning; Lu, Jincai

2016-12-01

Three new phenolic compounds (1-3), along with five known compounds (4-8) were isolated from the rhizome of Cimicifuga dahurica (Turcz.) Maxim. Their structures were elucidated by spectroscopic methods including 1D-NMR, 2D-NMR and HR-MS techniques. DPPH method and protective effect on PC12 cells against H 2 O 2 -induced oxidative damage model were carried to evaluate the antioxidant capability of these compounds. Compound 5 showed significant antioxidant activity with IC 50 values 9.33μM in DPPH assay and compound 2 displayed marked neuro-protective effect with 87.65% cell viability at the concentration of 10μM. Additionally, the possible structure-activity relationships of these phenolic compounds were tentatively discussed. Copyright © 2016 Elsevier B.V. All rights reserved.

Methods for fabricating thin film III-V compound solar cell

DOEpatents

Pan, Noren; Hillier, Glen; Vu, Duy Phach; Tatavarti, Rao; Youtsey, Christopher; McCallum, David; Martin, Genevieve

2011-08-09

The present invention utilizes epitaxial lift-off in which a sacrificial layer is included in the epitaxial growth between the substrate and a thin film III-V compound solar cell. To provide support for the thin film III-V compound solar cell in absence of the substrate, a backing layer is applied to a surface of the thin film III-V compound solar cell before it is separated from the substrate. To separate the thin film III-V compound solar cell from the substrate, the sacrificial layer is removed as part of the epitaxial lift-off. Once the substrate is separated from the thin film III-V compound solar cell, the substrate may then be reused in the formation of another thin film III-V compound solar cell.

Compounds formed by treatment of corn (Zea mays) with nitrous acid.

PubMed

Archer, M C; Hansen, T J; Tannenbaum, S R

1980-01-01

Nitrohexane has been identified as a major product formed following treatment of corn (Zea mays) with nitrous acid. Preliminary evidence suggests that another compound isolated from the nitrosated corn is an unsaturated nitrolic acid. As an aid to the analysis of N-nitro compounds, we have characterized the response of a chemiluminescence detector (Thermal Energy Analyzer) as a function of pyrolysis chamber temperature for several nitrosamines and for an aliphatic C-nitroso compound, an aromatic C-nitro compound, a nitramine and an alkyl nitrite. The response-temperature profiles are valuable in distinguishing among the various compounds and in optimizing the sensitivity of the detector for use in chromatography. Other tests, including photolysis and stability toward nitrite-scavenging reagents, further aid in distinguishing among the various compounds.

The Generation of Diazo Compounds in Continuous-Flow.

PubMed

Hock, Katharina J; Koenigs, Rene M

2018-03-25

Toxic, cancerogenic and explosive - these attributes are typically associated with diazo compounds. Nonetheless, diazo compounds are nowadays a highly demanded class of reagents for organic synthesis, yet the concerns with regards to safe and scalable transformations of these compounds are still exceptionally high. Lately, the research area of the continuous-flow synthesis of diazo compounds attracted significant interest and a whole variety of protocols for their "on-demand" preparation have been realized to date. This concept article focuses on the recent developments using continuous-flow technologies to access diazo compounds; thus minimizing risks and hazards when working with this particular class of compounds. In this article we discuss these concepts and highlight different pre-requisites to access and to perform downstream functionalization reaction. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Translation of Japanese Noun Compounds at Super-Function Based MT System

NASA Astrophysics Data System (ADS)

Zhao, Xin; Ren, Fuji; Kuroiwa, Shingo

Noun compounds are frequently encountered construction in nature language processing (NLP), consisting of a sequence of two or more nouns which functions syntactically as one noun. The translation of noun compounds has become a major issue in Machine Translation (MT) due to their frequency of occurrence and high productivity. In our previous studies on Super-Function Based Machine Translation (SFBMT), we have found that noun compounds are very frequently used and difficult to be translated correctly, the overgeneration of noun compounds can be dangerous as it may introduce ambiguity in the translation. In this paper, we discuss the challenges in handling Japanese noun compounds in an SFBMT system, we present a shallow method for translating noun compounds by using a word level translation dictionary and target language monolingual corpus.

Flavor characteristics of seven grades of black tea produced in Turkey.

PubMed

Alasalvar, Cesarettin; Topal, Bahar; Serpen, Arda; Bahar, Banu; Pelvan, Ebru; Gökmen, Vural

2012-06-27

Seven grades of black tea [high-quality black tea (grades 1-3) and low-quality black tea (grades 4-7)], processed by ÇAYKUR Tea Processing Plant (Rize, Turkey), were compared for their differences in descriptive sensory analysis (DSA), aroma-active compounds (volatile compounds), and taste-active compounds (sugar, organic acid, and free amino acid compositions). Ten flavor attributes such as 'after taste', 'astringency', 'bitter', 'caramel-like', 'floral/sweet', 'green/grassy', 'hay-like', 'malty', 'roasty', and 'seaweed' were identified. Intensities for a number of flavor attributes ('after taste', 'caramel-like', 'malty', and 'seaweed') were not significantly different (p > 0.05) among seven grades of black tea. A total of 57 compounds in seven grades of black tea (14 aldehydes, eight alcohols, eight ketones, two esters, four aromatic hydrocarbons, five aliphatic hydrocarbons, nine terpenes, two pyrazines, one furan, two acids, and two miscellaneous compounds) were tentatively identified. Of these, aldeyhdes comprised more than 50% to the total volatile compounds identified. In general, high-grade quality tea had more volatiles than low-grade quality tea. With respect to taste-active compounds, five sugars, six organic acids, and 18 free amino acids were positively identified in seven grades of black tea, of which fructose, tannic acid, and theanine predominated, respectively. Some variations (p < 0.05), albeit to different extents, were observed among volatile compounds, sugars, organic acids, and free amino acids in seven grades of black tea. The present study suggests that a certain flavor attributes correlate well with taste- and aroma-active compounds. High- and low-quality black teas should not be distinguished solely on the basis of their DSA and taste- and aroma-active compounds. The combination of taste-active compounds together with aroma-active compounds renders combination effects that provide the characteristic flavor of each grade of black tea.

Analysis of Pfizer compounds in EPA's ToxCast chemicals-assay space.

PubMed

Shah, Falgun; Greene, Nigel

2014-01-21

The U.S. Environmental Protection Agency (EPA) launched the ToxCast program in 2007 with the goal of evaluating high-throughput in vitro assays to prioritize chemicals that need toxicity testing. Their goal was to develop predictive bioactivity signatures for toxic compounds using a set of in vitro assays and/or in silico properties. In 2009, Pfizer joined the ToxCast initiative by contributing 52 compounds with preclinical and clinical data for profiling across the multiple assay platforms available. Here, we describe the initial analysis of the Pfizer subset of compounds within the ToxCast chemical (n = 1814) and in vitro assay (n = 486) space. An analysis of the hit rate of Pfizer compounds in the ToxCast assay panel allowed us to focus our mining of assays potentially most relevant to the attrition of our compounds. We compared the bioactivity profile of Pfizer compounds to other compounds in the ToxCast chemical space to gain insights into common toxicity pathways. Additionally, we explored the similarity in the chemical and biological spaces between drug-like compounds and environmental chemicals in ToxCast and compared the in vivo profiles of a subset of failed pharmaceuticals having high similarity in both spaces. We found differences in the chemical and biological spaces of pharmaceuticals compared to environmental chemicals, which may question the applicability of bioactivity signatures developed exclusively based on the latter to drug-like compounds if used without prior validation with the ToxCast Phase-II chemicals. Finally, our analysis has allowed us to identify novel interactions for our compounds in particular with multiple nuclear receptors that were previously not known. This insight may help us to identify potential liabilities with future novel compounds.

Effects of Grammatical Structure of Compound Words on Word Recognition in Chinese

PubMed Central

Cui, Lei; Cong, Fengjiao; Wang, Jue; Zhang, Wenxin; Zheng, Yuwei; Hyönä, Jukka

2018-01-01

Two lexical priming experiments were conducted to examine effects of grammatical structure of Chinese two-constituent compounds on their recognition. The target compound words conformed to two types of grammatical structure: subordinate and coordinative compounds. Subordinate compounds follow a structure where the first constituent modifies the second constituent (e.g., , meaning snowball); here the meaning of the second constituent (head) is modified by the first constituent (modifier). On the other hand, in coordinative compounds both constituents contribute equally to the word meaning (e.g., , wind and rain, meaning storm where the two constituent equally contribute to the word meaning). In Experiment 1 that was a replication attempt of Liu and McBride-Chang (2010), possible priming effects of word structure and semantic relatedness were examined. In lexical decision latencies only a semantic priming effect was observed. In Experiment 2, compound word structure and individual constituents were primed by the prime and target sharing either the first or second constituent. A structure priming effect was obtained in lexical decision times for subordinate compounds when the prime and target compound shared the same constituent. This suggests that a compound word constituent (either the modifier or the head) has to be simultaneously active with the structure information in order for the structure information to exert an effect on compound word recognition in Chinese. For the coordinative compounds the structure priming effect was non-significant. When the meaning of the whole word was primed (Experiment 1), no structure effect was observable. The pattern of results suggests that effects of structure priming are constituent-specific and no general structure priming was observable. PMID:29593594

Antifungal activity of eicosanoic acids isolated from the endophytic fungus Mycosphaerella sp. against Cryptococcus neoformans and C. gattii.

PubMed

Pereira, Cristiane Bigatti; Pereira de Sá, Nívea; Borelli, Beatriz Martins; Rosa, Carlos Augusto; Barbeira, Paulo Jorge Sanches; Cota, Betania Barros; Johann, Susana

2016-11-01

The antifungal effects of two eicosanoic acids, 2-amino-3,4-dihydroxy-2-25-(hydroxymethyl)-14-oxo-6,12-eicosenoic acid (compound 1) and myriocin (compound 2), isolated from Mycosphaerella sp. were evaluated against Cryptococcus neoformans and C. gattii. The compounds displayed antifungal activities against several isolates of C. neoformans and C. gattii, with minimal inhibitory concentration (MIC) values ranging from 0.49 to 7.82 μM for compound 1 and 0.48-1.95 μM for compound 2. In the checkerboard microtiter test, both compounds exhibited synergistic activity with amphotericin B against C. gattii. Ultrastructural analysis revealed several signs of damage in C. gattii and C. neoformans cells treated with compounds 1 and 2, including deformities in cell shape, depressions on the surface, and withered cells. The cells of C. gattii treated with compounds 1 and 2 showed less loss of cellular material in comparison to those treated with amphotericin B. The difference in cellular material loss increased in a test compound concentration-dependent manner. Consistent with this observation, compounds 1 and 2 were able to internalize propidium iodide (PI) in C. gattii cells. In addition, compound 2 induced the formation of several pseudohyphae, suggesting that it could reduce virulence in C. gattii cells. The study results show that these natural products led to membrane damage; however, this may not be the main target of action. These compounds have potential antifungal activity and could be useful in further studies for developing more effective combination therapies with amphotericin B and reducing side effects in patients. Copyright © 2016 Elsevier Ltd. All rights reserved.

Frequency and Severity of Neutropenia Associated with Food and Drug Administration Approved and Compounded Formulations of Lomustine in Dogs with Cancer.

PubMed

Burton, J H; Stanley, S D; Knych, H K; Rodriguez, C O; Skorupski, K A; Rebhun, R B

2016-01-01

Compounded lomustine is used commonly in veterinary patients. However, the potential variability in these formulations is unknown and concern exists that compounded formulations of drugs may differ in potency from Food and Drug Administration (FDA)-approved products. The initial objective of this study was to evaluate the frequency and severity of neutropenia in dogs treated with compounded or FDA-approved formulations of lomustine. Subsequent analyses aimed to determine the potency of lomustine obtained from several compounding pharmacies. Thirty-seven dogs treated with FDA-approved or compounded lomustine. Dogs that received compounded or FDA-approved lomustine and had pretreatment and nadir CBCs performed were eligible for inclusion. Variables assessed included lomustine dose, neutrophil counts, and severity of neutropenia. Lomustine 5 mg capsules from 5 compounding sources were tested for potency using high-pressure liquid chromatography (HPLC) with ultraviolet (UV) detection. Twenty-one dogs received FDA-approved lomustine and 16 dogs were treated with lomustine prescribed from a single compounding pharmacy. All dogs treated with FDA-approved lomustine were neutropenic after treatment; 15 dogs (71%) developed grade 3 or higher neutropenia. Four dogs (25%) given compounded lomustine became neutropenic, with 2 dogs (12.5%) developing grade 3 neutropenia. The potency of lomustine from 5 compounding pharmacies ranged from 50 to 115% of the labeled concentration, with 1 sample within ±10% of the labeled concentration. These data support broader investigation into the potency and consistency of compounded chemotherapy drugs and highlight the potential need for greater oversight of these products. Copyright © 2015 The Authors. Journal of Veterinary Internal Medicine published by Wiley Periodicals, Inc. on behalf of the American College of Veterinary Internal Medicine.

Compound A, a Selective Glucocorticoid Receptor Modulator, Enhances Heat Shock Protein Hsp70 Gene Promoter Activation

PubMed Central

Beck, Ilse M.; Drebert, Zuzanna J.; Hoya-Arias, Ruben; Bahar, Ali A.; Devos, Michael; Clarisse, Dorien; Desmet, Sofie; Bougarne, Nadia; Ruttens, Bart; Gossye, Valerie; Denecker, Geertrui; Lievens, Sam; Bracke, Marc; Tavernier, Jan; Declercq, Wim; Gevaert, Kris; Berghe, Wim Vanden; Haegeman, Guy; De Bosscher, Karolien

2013-01-01

Compound A possesses glucocorticoid receptor (GR)-dependent anti-inflammatory properties. Just like classical GR ligands, Compound A can repress NF-κB-mediated gene expression. However, the monomeric Compound A-activated GR is unable to trigger glucocorticoid response element-regulated gene expression. The heat shock response potently activates heat shock factor 1 (HSF1), upregulates Hsp70, a known GR chaperone, and also modulates various aspects of inflammation. We found that the selective GR modulator Compound A and heat shock trigger similar cellular effects in A549 lung epithelial cells. With regard to their anti-inflammatory mechanism, heat shock and Compound A are both able to reduce TNF-stimulated IκBα degradation and NF-κB p65 nuclear translocation. We established an interaction between Compound A-activated GR and Hsp70, but remarkably, although the presence of the Hsp70 chaperone as such appears pivotal for the Compound A-mediated inflammatory gene repression, subsequent novel Hsp70 protein synthesis is uncoupled from an observed CpdA-induced Hsp70 mRNA upregulation and hence obsolete in mediating CpdA’s anti-inflammatory effect. The lack of a Compound A-induced increase in Hsp70 protein levels in A549 cells is not mediated by a rapid proteasomal degradation of Hsp70 or by a Compound A-induced general block on translation. Similar to heat shock, Compound A can upregulate transcription of Hsp70 genes in various cell lines and BALB/c mice. Interestingly, whereas Compound A-dependent Hsp70 promoter activation is GR-dependent but HSF1-independent, heat shock-induced Hsp70 expression alternatively occurs in a GR-independent and HSF1-dependent manner in A549 lung epithelial cells. PMID:23935933

Natural compounds isolated from Brazilian plants are potent inhibitors of hepatitis C virus replication in vitro.

PubMed

Jardim, A C G; Igloi, Z; Shimizu, J F; Santos, V A F F M; Felippe, L G; Mazzeu, B F; Amako, Y; Furlan, M; Harris, M; Rahal, P

2015-03-01

Compounds extracted from plants can provide an alternative approach to new therapies. They present characteristics such as high chemical diversity, lower cost of production and milder or inexistent side effects compared with conventional treatment. The Brazilian flora represents a vast, largely untapped, resource of potential antiviral compounds. In this study, we investigate the antiviral effects of a panel of natural compounds isolated from Brazilian plants species on hepatitis C virus (HCV) genome replication. To do this we used firefly luciferase-based HCV sub-genomic replicons of genotypes 2a (JFH-1), 1b and 3a and the compounds were assessed for their effects on both HCV replication and cellular toxicity. Initial screening of compounds was performed using the maximum non-toxic concentration and 4 compounds that exhibited a useful therapeutic index (favourable ratio of cytotoxicity to antiviral potency) were selected for extra analysis. The compounds APS (EC50=2.3μM), a natural alkaloid isolated from Maytrenus ilicifolia, and the lignans 3(∗)43 (EC50=4.0μM), 3(∗)20 (EC50=8.2μM) and 5(∗)362 (EC50=38.9μM) from Peperomia blanda dramatically inhibited HCV replication as judged by reductions in luciferase activity and HCV protein expression in both the subgenomic and infectious systems. We further show that these compounds are active against a daclatasvir resistance mutant subgenomic replicon. Consistent with inhibition of genome replication, production of infectious JFH-1 virus was significantly reduced by all 4 compounds. These data are the first description of Brazilian natural compounds possessing anti-HCV activity and further analyses are being performed in order to investigate the mode of action of those compounds. Copyright © 2015 The Authors. Published by Elsevier B.V. All rights reserved.

High-resolution mass spectrometry of nitrogenous compounds of the Colorado Green River formation oil shale.

NASA Technical Reports Server (NTRS)

Simoneit, B. R.; Schnoes, H. K.; Haug, P.; Burlingame, A. L.

1971-01-01

Basic nitrogenous compounds isolated from extracts of Green River Formation oil shale were analyzed. The major homologous constituents found were the compositional types - namely, quinolines, tetrahydrequinolines with minor amounts of pyridines and indoles series and traces of more aromatized nitrogen compounds. These results are correlated with nitrogen compounds isolated from Green River Formation retort oil and are a survey of the unaltered nitrogen compounds indigeneous to the shale.

Pyridine Group-Assisted Addition of Diazo-Compounds to Imines in the 3-CC Reaction of 2-Aminopyridines, Aldehydes, and Diazo-Compounds

PubMed Central

Gulevich, Anton V.; Helan, Victoria; Wink, Donald J.

2013-01-01

A novel three-component (3-CC) coupling reaction of 2-aminoazines, aromatic aldehydes and diazo-compounds producing polyfunctional β-amino-α-diazo-compounds has been developed. The reaction features an unprecedented heterocycle-assisted addition of a diazo-compound to an imine. The obtained diazoesters were efficiently converted into valuable heterocycles, as well as to β-amino acid derivatives. PMID:23373731

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Shi-Wei; Wu, Chun-Ying; Wang, Yen-Ting

Compound C, a well-known inhibitor of the intracellular energy sensor AMP-activated protein kinase (AMPK), has been reported to cause apoptotic cell death in myeloma, breast cancer cells and glioma cells. In this study, we have demonstrated that compound C not only induced autophagy in all tested skin cancer cell lines but also caused more apoptosis in p53 wildtype skin cancer cells than in p53-mutant skin cancer cells. Compound C can induce upregulation, phosphorylation and nuclear translocalization of the p53 protein and upregulate expression of p53 target genes in wildtype p53-expressing skin basal cell carcinoma (BCC) cells. The changes of p53more » status were dependent on DNA damage which was caused by compound C induced reactive oxygen species (ROS) generation and associated with activated ataxia-telangiectasia mutated (ATM) protein. Using the wildtype p53-expressing BCC cells versus stable p53-knockdown BCC sublines, we present evidence that p53-knockdown cancer cells were much less sensitive to compound C treatment with significant G2/M cell cycle arrest and attenuated the compound C-induced apoptosis but not autophagy. The compound C induced G2/M arrest in p53-knockdown BCC cells was associated with the sustained inactive Tyr15 phosphor-Cdc2 expression. Overall, our results established that compound C-induced apoptosis in skin cancer cells was dependent on the cell's p53 status. - Highlights: ► Compound C caused more apoptosis in p53 wildtype than p53-mutant skin cancer cells. ► Compound C can upregulate p53 expression and induce p53 activation. ► Compound C induced p53 effects were dependent on ROS induced DNA damage pathway. ► p53-knockdown attenuated compound C-induced apoptosis but not autophagy. ► Compound C-induced apoptosis in skin cancer cells was dependent on p53 status.« less

The effect of novel rhenium compounds on lymphosarcoma, PC-3 prostate and myeloid leukemia cancer cell lines and an investigation on the DNA binding properties of one of these compounds through electronic spectroscopy

PubMed Central

Parson, Carl; Smith, Valerie; Krauss, Christopher; Banerjee, Hirendra N.; Reilly, Christopher; Krause, Jeanette A.; Wachira, James M.; Giri, Dipak; Winstead, Angela; Mandal, Santosh K.

2014-01-01

Despite the tremendous success of cisplatin and other platinum-based anticancer drugs, severe toxicity and resistance to tumors limit their applications. It is believed that the coordination (formation of covalent bond) of the metal (platinum) to the nitrogen bases of DNA cause the ruptures of the cancer as well as normal cells. A search for anticancer drugs with different modes of action resulted in the synthesis of variety of novel compounds. Many of them are in clinical trials now. Recently we synthesized a series of novel rhenium pentylcarbonato compounds (PC1–PC6). The rhenium atom in each compound is coordinated (bonded) to a planar polypyridyl aromatic ligand, thereby forcing each compound to intercalate between the DNA bases. We have investigated the DNA binding properties of one of the PC-series of compounds (PC6) using electronic spectroscopy. The UV absorption titration of PC6 with DNA shows hypochromic effect with concomitant bathochromic shift of the charge transfer band at 290 nm. These results suggest that the compound PC6 binds to DNA through intercalation. It is therefore likely that the other PC-series of compounds will behave in a similar manner. Thus it is expected that these compounds will exhibit negligible or no side effect. We have observed that the PC-series of compounds are strong cytotoxic agents against lymphosarcoma (average GI50 ≈ 2±2.6 µM), PC-3 prostate (average GI50 ≈ 3±2.8 µM) and myeloid leukemia (average GI50 ≈ 3±2.8 µM) cancer cell lines. The average GI50 values of the PC-series of compounds are 2–3 less than the corresponding GI50 values of cisplatin. Also each of the PC-series of compounds exhibits less toxicity than cisplatin in the glomerular mesangial cells. PMID:25221731

Identification of Compounds with Anti-Proliferative Activity against Trypanosoma brucei brucei Strain 427 by a Whole Cell Viability Based HTS Campaign

PubMed Central

Kaiser, Marcel; Chatelain, Eric; Moawad, Sarah R.; Ganame, Danny; Ioset, Jean-Robert; Avery, Vicky M.

2012-01-01

Human African Trypanosomiasis (HAT) is caused by two trypanosome sub-species, Trypanosoma brucei rhodesiense and Trypanosoma brucei gambiense. Drugs available for the treatment of HAT have significant issues related to difficult administration regimes and limited efficacy across species and disease stages. Hence, there is considerable need to find new alternative and less toxic drugs. An approach to identify starting points for new drug candidates is high throughput screening (HTS) of large compound library collections. We describe the application of an Alamar Blue based, 384-well HTS assay to screen a library of 87,296 compounds against the related trypanosome subspecies, Trypanosoma brucei brucei bloodstream form lister 427. Primary hits identified against T.b. brucei were retested and the IC50 value compounds were estimated for T.b. brucei and a mammalian cell line HEK293, to determine a selectivity index for each compound. The screening campaign identified 205 compounds with greater than 10 times selectivity against T.b. brucei. Cluster analysis of these compounds, taking into account chemical and structural properties required for drug-like compounds, afforded a panel of eight compounds for further biological analysis. These compounds had IC50 values ranging from 0.22 µM to 4 µM with associated selectivity indices ranging from 19 to greater than 345. Further testing against T.b. rhodesiense led to the selection of 6 compounds from 5 new chemical classes with activity against the causative species of HAT, which can be considered potential candidates for HAT early drug discovery. Structure activity relationship (SAR) mining revealed components of those hit compound structures that may be important for biological activity. Four of these compounds have undergone further testing to 1) determine whether they are cidal or static in vitro at the minimum inhibitory concentration (MIC), and 2) estimate the time to kill. PMID:23209849

Nerve agent analogues that produce authentic soman, sarin, tabun, and cyclohexyl methylphosphonate-modified human butyrylcholinesterase.

PubMed

Gilley, Cynthia; MacDonald, Mary; Nachon, Florian; Schopfer, Lawrence M; Zhang, Jun; Cashman, John R; Lockridge, Oksana

2009-10-01

The goal was to test 14 nerve agent model compounds of soman, sarin, tabun, and cyclohexyl methylphosphonofluoridate (GF) for their suitability as substitutes for true nerve agents. We wanted to know whether the model compounds would form the identical covalent adduct with human butyrylcholinesterase that is produced by reaction with true nerve agents. Nerve agent model compounds containing thiocholine or thiomethyl in place of fluorine or cyanide were synthesized as Sp and Rp stereoisomers. Purified human butyrylcholinesterase was treated with a 45-fold molar excess of nerve agent analogue at pH 7.4 for 17 h at 21 degrees C. The protein was denatured by boiling and was digested with trypsin. Aged and nonaged active site peptide adducts were quantified by matrix-assisted laser desorption/ionization time-of-flight (MALDI-TOF) mass spectrometry of the tryptic digest mixture. The active site peptides were isolated by HPLC and analyzed by MALDI-TOF-TOF mass spectrometry. Serine 198 of butyrylcholinesterase was covalently modified by all 14 compounds. Thiocholine was the leaving group in all compounds that had thiocholine in place of fluorine or cyanide. Thiomethyl was the leaving group in the GF thiomethyl compounds. However, sarin thiomethyl compounds released either thiomethyl or isopropyl, while soman thiomethyl compounds released either thiomethyl or pinacolyl. Thiocholine compounds reacted more rapidly with butyrylcholinesterase than thiomethyl compounds. Labeling with the model compounds resulted in aged adducts that had lost the O-alkyl group (O-ethyl for tabun, O-cyclohexyl for GF, isopropyl for sarin, and pinacolyl for soman) in addition to the thiocholine or thiomethyl group. The nerve agent model compounds containing thiocholine and the GF thiomethyl analogue were found to be suitable substitutes for true soman, sarin, tabun, and GF in terms of the adduct that they produced with human butyrylcholinesterase. However, the soman and sarin thiomethyl compounds yielded two types of adducts, one of which was thiomethyl phosphonate, a modification not found after treatment with authentic soman and sarin.

A ginseng metabolite, compound K, induces autophagy and apoptosis via generation of reactive oxygen species and activation of JNK in human colon cancer cells

PubMed Central

Kim, A D; Kang, K A; Kim, H S; Kim, D H; Choi, Y H; Lee, S J; Kim, H S; Hyun, J W

2013-01-01

Compound K (20-O-(β-D-glucopyranosyl)-20(S)-protopanaxadiol) is an active metabolite of ginsenosides and induces apoptosis in various types of cancer cells. This study investigated the role of autophagy in compound K-induced cell death of human HCT-116 colon cancer cells. Compound K activated an autophagy pathway characterized by the accumulation of vesicles, the increased positive acridine orange-stained cells, the accumulation of LC3-II, and the elevation of autophagic flux. Whereas blockade of compound K-induced autophagy by 3-methyladenein and bafilomycin A1 significantly increased cell viability. In addition, compound K augmented the time-dependent expression of the autophagy-related proteins Atg5, Atg6, and Atg7. However, knockdown of Atg5, Atg6, and Atg7 markedly inhibited the detrimental impact of compound K on LC3-II accumulation and cell vitality. Compound K-provoked autophagy was also linked to the generation of intracellular reactive oxygen species (ROS); both of these processes were mitigated by the pre-treatment of cells with the antioxidant N-acetylcysteine. Moreover, compound K activated the c-Jun NH2-terminal kinase (JNK) signaling pathway, whereas downregulation of JNK by its specific inhibitor SP600125 or by small interfering RNA against JNK attenuated autophagy-mediated cell death in response to compound K. Compound K also provoked apoptosis, as evidenced by an increased number of apoptotic bodies and sub-G1 hypodiploid cells, enhanced activation of caspase-3 and caspase-9, and modulation of Bcl-2 and Bcl-2-associated X protein expression. Notably, compound K-stimulated autophagy as well as apoptosis was induced by disrupting the interaction between Atg6 and Bcl-2. Taken together, these results indicate that the induction of autophagy and apoptosis by compound K is mediated through ROS generation and JNK activation in human colon cancer cells. PMID:23907464

Antifungal Effect of Novel 2-Bromo-2-Chloro-2-(4-Chlorophenylsulfonyl)-1-Phenylethanone against Candida Strains

PubMed Central

Staniszewska, Monika; Bondaryk, Małgorzata; Wieczorek, Magdalena; Estrada-Mata, Eine; Mora-Montes, Héctor M.; Ochal, Zbigniew

2016-01-01

We investigated the antifungal activity of novel a 2-bromo-2-chloro-2-(4-chlorophenylsulfonyl)-1-phenylethanone (compound 4). The synthesis of compound 4 was commenced from sodium 4-chlorobenzene sulfinate and the final product was obtained by treatment of α-chloro-β-keto-sulfone with sodium hypobromite. The sensitivity of 63 clinical isolates belonging to the most relevant Candida species toward compound 4 using the method M27-A3 was evaluated. We observed among most of the clinical strains of C. albicans MIC ranging from 0.00195 to 0.0078 μg/mL. Compound 4 at 32 μg/mL exhibited fungicidal activity against nine Candida strains tested using the MFC assay. Compound 4 displayed anti-Candida activity (with clear endpoint) against 22% of clinical strains of Candida. Under compound 4, Candida susceptibility and tolerance, namely paradoxical effect (PG), was found for only two clinical isolates (C. glabrata and C. parapsilosis) and reference strain 14053 using both M27-A3 and MFC method. We found that compound 4 does not induce toxicity in vivo against larvae of Galleria mellonella (≥97% survival) and it displays reduced toxicity on mammalian cells in vitro (< CC20 at 64 μg/mL). Furthermore, XTT assay denoted clear metabolic activity of sessile cells in the presence of compound 4. Thus, the effect of compound 4 on formed C. albicans biofilms was minimal. Moreover, strain 90028 exhibited no defects in hyphal growth on Caco-2 monolayer under compound 4 influence at MIC = 16 μg/mL. The MIC values of compound 4 against C. albicans 90028, in medium with sorbitol did not suggest that compound 4 acts by inhibiting fungal cell wall synthesis. Our findings with compound 4 suggest a general strategy for antifungal agent development that might be useful in limiting the emergence of resistance in Candida strains. PMID:27610100

Semiconducting compounds and devices incorporating same

DOEpatents

Marks, Tobin J; Facchetti, Antonio; Boudreault, Pierre-Luc; Miyauchi, Hiroyuki

2014-06-17

Disclosed are molecular and polymeric compounds having desirable properties as semiconducting materials. Such compounds can exhibit desirable electronic properties and possess processing advantages including solution-processability and/or good stability. Organic transistor and photovoltaic devices incorporating the present compounds as the active layer exhibit good device performance.

Semiconducting compounds and devices incorporating same

DOEpatents

Marks, Tobin J.; Facchetti, Antonio; Boudreault, Pierre-Luc; Miyauchi, Hiroyuki

2016-01-19

Disclosed are molecular and polymeric compounds having desirable properties as semiconducting materials. Such compounds can exhibit desirable electronic properties and possess processing advantages including solution-processability and/or good stability. Organic transistor and photovoltaic devices incorporating the present compounds as the active layer exhibit good device performance.

Competition between conceptual relations affects compound recognition: the role of entropy.

PubMed

Schmidtke, Daniel; Kuperman, Victor; Gagné, Christina L; Spalding, Thomas L

2016-04-01

Previous research has suggested that the conceptual representation of a compound is based on a relational structure linking the compound's constituents. Existing accounts of the visual recognition of modifier-head or noun-noun compounds posit that the process involves the selection of a relational structure out of a set of competing relational structures associated with the same compound. In this article, we employ the information-theoretic metric of entropy to gauge relational competition and investigate its effect on the visual identification of established English compounds. The data from two lexical decision megastudies indicates that greater entropy (i.e., increased competition) in a set of conceptual relations associated with a compound is associated with longer lexical decision latencies. This finding indicates that there exists competition between potential meanings associated with the same complex word form. We provide empirical support for conceptual composition during compound word processing in a model that incorporates the effect of the integration of co-activated and competing relational information.

Characterization of some amino acid derivatives of benzoyl isothiocyanate: Crystal structures and theoretical prediction of their reactivity

NASA Astrophysics Data System (ADS)

Odame, Felix; Hosten, Eric C.; Betz, Richard; Lobb, Kevin; Tshentu, Zenixole R.

2015-11-01

The reaction of benzoyl isothiocyanate with L-serine, L-proline, D-methionine and L-alanine gave 2-[(benzoylcarbamothioyl)amino]-3-hydroxypropanoic acid (I), 1-(benzoylcarbamothioyl)pyrrolidine-2-carboxylic acid (II), 2-[(benzoylcarbamothioyl)amino]-4-(methylsulfanyl)butanoic acid (III) and 2-[(benzoylcarbamothioyl)amino]propanoic acid (IV), respectively. The compounds have been characterized by IR, NMR, microanalyses and mass spectrometry. The crystal structures of all the compounds have also been discussed. Compound II showed rotamers in solution. DFT calculations of the frontier orbitals of the compounds have been carried out to ascertain the groups that contribute to the HOMO and LUMO, and to study their contribution to the reactivity of these compounds. The calculations indicated that the carboxylic acid group in these compounds is unreactive hence making the conversion to benzimidazoles via cyclization on the carboxylic acids impractical. This has been further confirmed by the reaction of compounds I-IV, respectively, with o-phenylene diamine which was unsuccessful but gave compound V.

Generation of low work function, stable compound thin films by laser ablation

DOEpatents

Dinh, Long N.; McLean, II, William; Balooch, Mehdi; Fehring, Jr., Edward J.; Schildbach, Marcus A.

2001-01-01

Generation of low work function, stable compound thin films by laser ablation. Compound thin films with low work function can be synthesized by simultaneously laser ablating silicon, for example, and thermal evaporating an alkali metal into an oxygen environment. For example, the compound thin film may be composed of Si/Cs/O. The work functions of the thin films can be varied by changing the silicon/alkali metal/oxygen ratio. Low work functions of the compound thin films deposited on silicon substrates were confirmed by ultraviolet photoelectron spectroscopy (UPS). The compound thin films are stable up to 500.degree. C. as measured by x-ray photoelectron spectroscopy (XPS). Tests have established that for certain chemical compositions and annealing temperatures of the compound thin films, negative electron affinity (NEA) was detected. The low work function, stable compound thin films can be utilized in solar cells, field emission flat panel displays, electron guns, and cold cathode electron guns.

DFT Insights into the Competitive Adsorption of Sulfur- and Nitrogen-Containing Compounds and Hydrocarbons on Co-Promoted Molybdenum Sulfide Catalysts

DOE PAGES

Rangarajan, Srinivas; Mavrikakis, Manos

2016-04-07

The adsorption of 20 nitrogen-/sulfur-containing and hydrocarbon compounds on the sulfur edge of cobalt-promoted molybdenum sulfide (CoMoS) catalyst was studied using density functional theory, accounting for van der Waals interactions, to elicit comparative structure–property trends across different classes of molecules relevant to hydrotreating. Unhindered organosulfur compounds preferentially adsorb on a “CUS-like” site formed by the dimerization of two neighboring sulfur atoms on the edge to create a vacancy. Nitrogen-containing compounds and 4,6-dimethyldibenzothiophene, however, prefer the brim sites. Binding energy trends indicate that nitrogen-containing compounds will inhibit hydrodesulfurization on the brim sites and, relatively weakly, on the CUS-like sites. Edge vacanciesmore » are,thus, likely to be essential for hydrodesulfurization of unhindered organosulfur compounds. Furthermore, van der Waals forces contribute significantly to the binding energy of compounds (up to 1.0 eV for large compounds such as alkyl-substituted acridines) on CoMoS.« less

Phenolic Compounds in the Potato and Its Byproducts: An Overview

PubMed Central

Akyol, Hazal; Riciputi, Ylenia; Capanoglu, Esra; Caboni, Maria Fiorenza; Verardo, Vito

2016-01-01

The potato (Solanum tuberosum L.) is a tuber that is largely used for food and is a source of different bioactive compounds such as starch, dietary fiber, amino acids, minerals, vitamins, and phenolic compounds. Phenolic compounds are synthetized by the potato plant as a protection response from bacteria, fungi, viruses, and insects. Several works showed that these potato compounds exhibited health-promoting effects in humans. However, the use of the potato in the food industry submits this vegetable to different processes that can alter the phenolic content. Moreover, many of these compounds with high bioactivity are located in the potato’s skin, and so are eliminated as waste. In this review the most recent articles dealing with phenolic compounds in the potato and potato byproducts, along with the effects of harvesting, post-harvest, and technological processes, have been reviewed. Briefly, the phenolic composition, main extraction, and determination methods have been described. In addition, the “alternative” food uses and healthy properties of potato phenolic compounds have been addressed. PMID:27240356

Review of the Toxicity of the Metallic Compounds Proposed for Use in the New Green Missile Formulation

NASA Technical Reports Server (NTRS)

Major, Michael A.

2000-01-01

In an effort to modernize and minimize hazards posed by the toxic components of missile propellant, the USACHPPM has been tasked to provide a comparison of the toxicity of compounds currently in use as missile propellants and the suite of compounds proposed to replace them. This report deals with the portion of this work concerning the toxicity of the organometallic compounds used in these formulations. Toxicity assessments of the organic compounds used in these formulations are published elsewhere. In general, toxicity data were available for all the metal compounds of concern or for closely related compounds that can serve as surrogates for the assessment of toxicity. We have high confidence in the reliability of these comparisons. This report is organized by element to provide the reader with an in-depth assessment with a minimum of redundancy. The narrative will first describe general concepts about the toxicity of each metal and then provide a summary of the toxicological information available for the specific compound.

Antifungal activity against plant pathogens of metabolites from the endophytic fungus Cladosporium cladosporioides.

PubMed

Wang, Xiaoning; Radwan, Mohamed M; Taráwneh, Amer H; Gao, Jiangtao; Wedge, David E; Rosa, Luiz H; Cutler, Horace G; Cutler, Stephen J

2013-05-15

Bioassay-guided fractionation of Cladosporium cladosporioides (Fresen.) de Vries extracts led to the isolation of four compounds, including cladosporin, 1; isocladosporin, 2; 5'-hydroxyasperentin, 3; and cladosporin-8-methyl ether, 4. An additional compound, 5',6-diacetylcladosporin, 5, was synthesized by acetylation of compound 3. Compounds 1-5 were evaluated for antifungal activity against plant pathogens. Phomopsis viticola was the most sensitive fungus to the tested compounds. At 30 μM, compound 1 exhibited 92.7, 90.1, 95.4, and 79.9% growth inhibition against Colletotrichum acutatum , Colletotrichum fragariae , Colletotrichum gloeosporioides , and P. viticola, respectively. Compound 2 showed 50.4, 60.2, and 83.0% growth inhibition at 30 μM against Co. fragariae, Co. gloeosporioides, and P. viticola, respectively. Compounds 3 and 4 were isolated for the first time from Cl. cladosporioides. Moreover, the identification of essential structural features of the cladosporin nuclei has also been evaluated. These structures provide new templates for the potential treatment and management of plant diseases.

Antifungal Activity Against Plant Pathogens of Metabolites from the Endophytic Fungus Cladosporium cladosporioides

PubMed Central

Wang, Xiaoning; Radwan, Mohamed M.; Taráwneh, Amer H.; Gao, Jiangtao; Wedge, David E.; Rosa, Luiz H.; Cutler, Horace G.; Cutler, Stephen J.

2013-01-01

Bioassay-guided fractionation of Cladosporium cladosporioides (Fresen.) de Vries extracts led to the isolation of four compounds, including cladosporin, 1, isocladosporin, 2, 5′-hydroxyasperentin, 3, and cladosporin-8-methyl ether, 4. An additional compound 5′,6-diacetyl cladosporin, 5, was synthesized by acetylation of compound 3. Compounds 1-5 were evaluated for antifungal activity against plant pathogens. Phomopsis viticola was the most sensitive fungus to the tested compounds. At 30 μM, compound 1 exhibited 92.7%, 90.1%, 95.4% and 79.9% growth inhibition against Colletotrichum acutatum, Co. fragariae, Co. gloeosporioides and Phomopsis viticola, respectively. Compound 2 showed 50.4%, 60.2% and 83.0% growth inhibition at 30 μM against Co. fragariae, Co. gloeosporioides and P. viticola, respectively. Compounds 3 and 4 were isolated for the first time from Cladosporium cladosporioides. Moreover, the identification of essential structural features of the cladosporin nuclei has also been evaluated. These structures provide new templates for the potential treatment and management of plant diseases. PMID:23651409

Fate of pharmaceutical and trace organic compounds in three septic system plumes, Ontario, Canada.

PubMed

Carrara, Cherilyn; Ptacek, Carol J; Robertson, William D; Blowes, David W; Moncur, Michael C; Sverko, Ed; Backus, Sean

2008-04-15

Three high volume septic systems in Ontario, Canada, were examined to assess the potential for onsite wastewatertreatment systems to release pharmaceutical compounds to the environment and to evaluate the mobility of these compounds in receiving aquifers. Wastewater samples were collected from the septic tanks, and groundwater samples were collected below and down gradient of the infiltration beds and analyzed for a suite of commonly used pharmaceutical and trace organic compounds. The septic tank samples contained elevated concentrations of several pharmaceutical compounds. Ten of the 12 compounds analyzed were detected in groundwater at one or more sites at concentrations in the low ng L(-1) to low microg L(-1) range. Large differences among the sites were observed in both the number of detections and the concentrations of the pharmaceutical compounds. Of the compounds analyzed, ibuprofen, gemfibrozil, and naproxen were observed to be transported atthe highest concentrations and greatest distances from the infiltration source areas, particularly in anoxic zones of the plumes.

Membrane rejection of nitrogen compounds

NASA Technical Reports Server (NTRS)

Lee, S.; Lueptow, R. M.

2001-01-01

Rejection characteristics of nitrogen compounds were examined for reverse osmosis, nanofiltration, and low-pressure reverse osmosis membranes. The rejection of nitrogen compounds is explained by integrating experimental results with calculations using the extended Nernst-Planck model coupled with a steric hindrance model. The molecular weight and chemical structure of nitrogen compounds appear to be less important in determining rejection than electrostatic properties. The rejection is greatest when the Donnan potential exceeds 0.05 V or when the ratio of the solute radius to the pore radius is greater than 0.8. The transport of solute in the pore is dominated by diffusion, although convective transport is significant for organic nitrogen compounds. Electromigration contributes negligibly to the overall solute transport in the membrane. Urea, a small organic compound, has lower rejection than ionic compounds such as ammonium, nitrate, and nitrite, indicating the critical role of electrostatic interaction in rejection. This suggests that better treatment efficiency for organic nitrogen compounds can be obtained after ammonification of urea.

Isolation and Antimicrobial Activity of Flavonoid Compounds from Mahagony Seeds (Swietenia macrophylla, King)

NASA Astrophysics Data System (ADS)

Mursiti, S.; Supartono

2017-02-01

Flavonoid is one of the secondary metabolites compounds in mahogany seeds. Mahogany seeds can be used as an antimicrobial. This study aims to determine the antimicrobial activity of flavonoid compounds from mahogany seeds against Escherichia coli (E.coli) and Bacillus cereus (B.cereus). Isolation of flavonoid compounds done step by step. First, the maceration using n-hexane, then with methanol. The methanol extract was dissolved in ethyl acetate and aquadest, then separated. Ethyl acetate extract evaporated Flavonoid compounds were. The testing of antimicrobial activity of flavonoid compounds using the absorption method. The results showed that the antimicrobial activity of flavonoid compounds from mahogany seeds shows the inhibitory activity and provide clear zone against bacteria E.coli with value Inhibitory Regional Diameter 18.50 mm respectively, and 14.50 mm to the bacteria. Based on the results of the study, it can be concluded that flavonoid compounds from mahogany seeds have antimicrobial activity against E.coli and B.cereus.

Identification and Characterization of Inhibitors of West Nile Virus

PubMed Central

Puig-Basagoiti, Francesc; Qing, Min; Dong, Hongping; Zhang, Bo; Zou, Gang; Yuan, Zhiming

2011-01-01

Although flaviviruses cause significant human diseases, no antiviral therapy is currently available for clinical treatment of these pathogens. To identify flavivirus inhibitors, we performed a high-throughput screening of compound libraries using cells containing luciferase-reporting replicon of West Nile viruses (WNV). Five novel small molecular inhibitors of WNV were identified from libraries containing 96,958 compounds. The inhibitors suppress epidemic strain of WNV in cell culture, with EC50 (50% effective concentration) values of <10 µM and TI (therapeutic index) values of >10. Viral titer reduction assays, using various flaviviruses and nonflaviviruses, showed that the compounds have distinct antiviral spectra. Mode-of-action analysis showed that the inhibitors block distinct steps of WNV replication: four compounds inhibit viral RNA syntheses, while the other compound suppresses both viral translation and RNA syntheses. Biochemical enzyme assays showed that two compounds selectively inhibit viral RNA-dependent RNA polymerase (RdRp), while another compound specifically inhibits both RdRp and methyltransferase. The identified compounds could potentially be developed for treatment of flavivirus infections. PMID:19501258

The role of within-compound associations in learning about absent cues.

PubMed

Witnauer, James E; Miller, Ralph R

2011-05-01

When two cues are reinforced together (in compound), most associative models assume that animals learn an associative network that includes direct cue-outcome associations and a within-compound association. All models of associative learning subscribe to the importance of cue-outcome associations, but most models assume that within-compound associations are irrelevant to each cue's subsequent behavioral control. In the present article, we present an extension of Van Hamme and Wasserman's (Learning and Motivation 25:127-151, 1994) model of retrospective revaluation based on learning about absent cues that are retrieved through within-compound associations. The model was compared with a model lacking retrieval through within-compound associations. Simulations showed that within-compound associations are necessary for the model to explain higher-order retrospective revaluation and the observed greater retrospective revaluation after partial reinforcement than after continuous reinforcement alone. These simulations suggest that the associability of an absent stimulus is determined by the extent to which the stimulus is activated through the within-compound association.

The role of within-compound associations in learning about absent cues

PubMed Central

Witnauer, James E.

2011-01-01

When two cues are reinforced together (in compound), most associative models assume that animals learn an associative network that includes direct cue–outcome associations and a within-compound association. All models of associative learning subscribe to the importance of cue–outcome associations, but most models assume that within-compound associations are irrelevant to each cue's subsequent behavioral control. In the present article, we present an extension of Van Hamme and Wasserman's (Learning and Motivation 25:127–151, 1994) model of retrospective revaluation based on learning about absent cues that are retrieved through within-compound associations. The model was compared with a model lacking retrieval through within-compound associations. Simulations showed that within-compound associations are necessary for the model to explain higher-order retrospective revaluation and the observed greater retrospective revaluation after partial reinforcement than after continuous reinforcement alone. These simulations suggest that the associability of an absent stimulus is determined by the extent to which the stimulus is activated through the within-compound association. PMID:21264569

Pulse seed germination improves antioxidative activity of phenolic compounds in stripped soybean oil-in-water emulsions.

PubMed

Xu, Minwei; Jin, Zhao; Peckrul, Allen; Chen, Bingcan

2018-06-01

The purpose of this study was to investigate antioxidative activity of phenolic compounds extracted from germinated pulse seed including chickpeas, lentils and yellow peas. Phenolic compounds were extracted at different germination time and total phenolic content was examined by Folin Ciocalteu's reaction. Antioxidative activity of extracts was characterized by in vitro assay including 2, 2-diphenyl-1-picrylhydrazyl radical scavenging capacity (DPPH), oxygen radical absorbance capacity (ORAC), iron-binding assay, and in stripped soybean oil-in-water emulsions. The results suggested that germination time is critical for phenolic compounds production. The form variation of phenolic compounds influenced the antioxidative activity of phenolic compounds both in vitro assay and in emulsion systems. Soluble bound phenolic compounds showed higher antioxidative ability in emulsion system with the order of chickpea > yellow pea > lentil. On the basis of these results, soluble bound phenolic compounds may be considered as a promising natural antioxidant to prevent lipid oxidation in foods. Copyright © 2018 Elsevier Ltd. All rights reserved.

LC-MS analysis of phenolic compounds and antioxidant activity of buckwheat at different stages of malting.

PubMed

Terpinc, Petra; Cigić, Blaž; Polak, Tomaž; Hribar, Janez; Požrl, Tomaž

2016-11-01

The impact of malting on the profile of the phenolic compounds and the antioxidant properties of two buckwheat varieties was investigated. The highest relative increases in phenolic compounds were observed for isoorientin, orientin, and isovitexin, which are consequently major inducible phenolic compounds during malting. Only a minor relative increase was observed for the most abundant phenolic compound, rutin. The radical-scavenging activity of buckwheat seeds was evaluated using ABTS and DPPH assays. A considerable increase in total phenolic compounds and higher antioxidant activity were observed after 64h of germination, whereas kilning resulted in decreased total phenolic compounds and antioxidant activity. Higher antioxidant activities for extracts were found for buffered solvents than for pure methanol and water. Changes in the composition of the phenolic compounds and increased antioxidant content were confirmed by several methods, indicating that buckwheat malt can be used as a food rich in antioxidants. Copyright © 2016 Elsevier Ltd. All rights reserved.

Simultaneous determination of phthalates, their metabolites, alkylphenols and bisphenol A using GC-MS in urine of men with fertility problems.

PubMed

Kranvogl, Roman; Knez, Jure; Miuc, Alen; Vončina, Ernest; Vončina, Darinka Brodnjak; Vlaisavljević, Veljko

2014-01-01

A GC-MS method was successfully applied to measure simultaneously the concentrations of endocrine disrupting compounds (5 dialkyl phthalates, 9 phthalate monoesters, 3 alkylphenols and bisphenol A) in 136 male urine samples. In the present study the method was validated and concentrations of EDCs were determined. The results were compared with results from other studies. Correlations between endocrine disrupting compounds and also correlations of endocrine disrupting compounds with two semen quality parameters are presented and evaluated. Significant positive correlations were found between almost all the endocrine disrupting compounds. The parameter sum of DEHP (SUM DEHP) was positively correlated to all the endocrine disrupting compounds but negatively to two semen quality parameters. Negative correlations between the endocrine disrupting compounds and the semen quality parameters could indicate that endocrine disrupting compounds could cause reproductive problems by decreasing the semen count and quality. This research will have helped to evaluate human exposure to endocrine disrupting compounds.

[Research and development on efficacy of Chinese herbal compound].

PubMed

Liu, Jian-Xun; Ren, Jian-Xun; Lin, Cheng-Ren

2016-03-01

The efficacy not only is summarized by clinical effect of Chinese herbal compound on theory of traditional Chinese medicine, but also is manifested to clinical effect by interaction of many intricate chemical substances. The efficacy of Chinese herbal compound is current research focus in field of traditional Chinese medicine. By currently knowing in different aspects which included the progression in efficacy of Chinese herbal compound, symptomatic efficacy of Chinese herbal compound, the relationship between the efficacy and pharmacologic effect of Chinese herbal compound, the efficacy related pharmacodynamic substance and the evaluation of efficacy, it had been summarized mainly problems and methods in research and development process of the efficacy of Chinese herbal compound in this paper. Paper also elucidated problems that need to pay attention in research of efficacy in order to provide references for clinical and experimental studies of efficacy in Chinese herbal compound, boost research and development level of new traditional Chinese drug and facilitate modernization of traditional Chinese medicines. Copyright© by the Chinese Pharmaceutical Association.

Fish embryo toxicity test: identification of compounds with weak toxicity and analysis of behavioral effects to improve prediction of acute toxicity for neurotoxic compounds.

PubMed

Klüver, Nils; König, Maria; Ortmann, Julia; Massei, Riccardo; Paschke, Albrecht; Kühne, Ralph; Scholz, Stefan

2015-06-02

The fish embryo toxicity test has been proposed as an alternative for the acute fish toxicity test, but concerns have been raised for its predictivity given that a few compounds have been shown to exhibit a weak acute toxicity in the fish embryo. In order to better define the applicability domain and improve the predictive capacity of the fish embryo test, we performed a systematic analysis of existing fish embryo and acute fish toxicity data. A correlation analysis of a total of 153 compounds identified 28 compounds with a weaker or no toxicity in the fish embryo test. Eleven of these compounds exhibited a neurotoxic mode of action. We selected a subset of eight compounds with weaker or no embryo toxicity (cyanazine, picloram, aldicarb, azinphos-methyl, dieldrin, diquat dibromide, endosulfan, and esfenvalerate) to study toxicokinetics and a neurotoxic mode of action as potential reasons for the deviating fish embryo toxicity. Published fish embryo LC50 values were confirmed by experimental analysis of zebrafish embryo LC50 according to OECD guideline 236. Except for diquat dibromide, internal concentration analysis did not indicate a potential relation of the low sensitivity of fish embryos to a limited uptake of the compounds. Analysis of locomotor activity of diquat dibromide and the neurotoxic compounds in 98 hpf embryos (exposed for 96 h) indicated a specific effect on behavior (embryonic movement) for the neurotoxic compounds. The EC50s of behavior for neurotoxic compounds were close to the acute fish toxicity LC50. Our data provided the first evidence that the applicability domain of the fish embryo test (LC50s determination) may exclude neurotoxic compounds. However, neurotoxic compounds could be identified by changes in embryonic locomotion. Although a quantitative prediction of acute fish toxicity LC50 using behavioral assays in fish embryos may not yet be possible, the identification of neurotoxicity could trigger the conduction of a conventional fish acute toxicity test or application of assessment factors while considering the very good fish embryo-acute fish toxicity correlation for other compounds.

Distribution and potential ecological risk of 50 phenolic compounds in three rivers in Tianjin, China.

PubMed

Zhong, Wenjue; Wang, Donghong; Wang, Zijian

2018-04-01

Phenolic compounds widely exist in the surface water of many countries; however, few studies have simultaneously analyzed and evaluated broad-spectrum phenolic compounds in various components of the water environment. Therefore this study analyzed the distribution and potential ecological risk of 50 phenolic compounds in the surface water, sediment and suspended particulate matter of three important rivers in Tianjin, the main heavy industry city with high pollution in China. The qualitative results show that phenolic pollution existed extensively in the three rivers and the kinds of phenolic compounds in the water were relatively higher than in both sediment and suspended particulate matter. The quantitative results show that the phenolic pollution in the wet-season samples was serious than dry-season samples. Meanwhile, total concentrations of phenolic compounds in three components from the Dagu Drainage River (DDR) were all much higher than those in the Beitang Drainage River (BDR) and Yongdingxin River (YDXR). The highest total concentrations of phenolic compounds in three components all appeared in wet-season samples in DDR, and the highest total concentration was 1354 μg/L in surface water, 719 μg/kg dw in suspended particulate matter and 2937 μg/kg dw in sediment, respectively. The ecological risk of phenolic compounds in surface water was evaluated using the quotient method, and phenolic compounds with risk quotient (RQ) > 1 (RQ > 0.3 for YDXR) were identified as priority pollutants. Five kinds of phenolic compounds were identified as priority phenolic compounds in BDR, and the order of risk was 2-cresol > 2,4-xylenol > 2-sec-butylphenol > 2-naphthol > 3-cresol. Six kinds of phenolic compounds were identified as priority phenolic compounds in DDR, and the order of risk was 2-naphthol > p-chloro-m-xylenol > 4-cresol > 3-cresol > 2,4-xylenol > 2,3,6-Trimethylphenol. In YDXR, only phenol, 2-naphthol and 2,4-xylenol were identified as priority phenolic compounds. Copyright © 2017 Elsevier Ltd. All rights reserved.

"How'd They do That?".

PubMed

Roberts, Jerrod L

2006-01-01

For the purpose of this article "success" is defined as compounding more prescriptions on a daily basis. Based on that defintion, an online survey for compounding pharmacists was developed and conducted. This article provides an overview of the results of that survey. The purpose of this survey was not to imply that attaining a goal of high volume determined success but to compare and contrast pharmacies that reported high volumes of compounding with those that reported lower volumes of compounding. Subjects of some of the major services provided by compounding pharmacists are discussed in this article, including: sterile and nonsterile compounding, consultations, over-the-counter services, pharmacy websites, and marketing.

Compounds for novel proton conducting membranes and methods of making same

DOEpatents

Poling, Steven A.; Martin, Steve W.; Sutherland, Jacob T.

2006-03-28

The present invention provides new compounds for use in proton exchange membranes which are able to operate in a wide variety of temperature ranges, including in the intermediate temperature range of about 100.degree. C. to 700.degree. C., and new and improved methods of making these compounds. The present invention also provides new and improved methods for making chalcogenide compounds, including, but not limited to, non-protonated sulfide, selenide and telluride compounds. In one embodiment, the proton conductivity of the compounds is between about 10.sup.-8 S/cm and 10.sup.-1 S/cm within a temperature range of between about -50 and 500.degree. C.

Materials Chemistry and Performance of Silicone-Based Replicating Compounds.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brumbach, Michael T.; Mirabal, Alex James; Kalan, Michael

Replicating compounds are used to cast reproductions of surface features on a variety of materials. Replicas allow for quantitative measurements and recordkeeping on parts that may otherwise be difficult to measure or maintain. In this study, the chemistry and replicating capability of several replicating compounds was investigated. Additionally, the residue remaining on material surfaces upon removal of replicas was quantified. Cleaning practices were tested for several different replicating compounds. For all replicating compounds investigated, a thin silicone residue was left by the replica. For some compounds, additional inorganic species could be identified in the residue. Simple solvent cleaning could removemore » some residue.« less

Methods for the synthesis of deuterated vinyl pyridine monomers

DOEpatents

Hong, Kunlun; Yang, Jun; Bonnesen, Peter V

2014-02-25

Methods for synthesizing deuterated vinylpyridine compounds of the Formula (1), wherein the method includes: (i) deuterating an acyl pyridine of the Formula (2) in the presence of a metal catalyst and D.sub.2O, wherein the metal catalyst is active for hydrogen exchange in water, to produce a deuterated acyl compound of Formula (3); (ii) reducing the compound of Formula (3) with a deuterated reducing agent to convert the acyl group to an alcohol group, and (iii) dehydrating the compound produced in step (ii) with a dehydrating agent to afford the vinylpyridine compound of Formula (1). The resulting deuterated vinylpyridine compounds are also described.

Methods for the synthesis of deuterated vinyl pyridine monomers

DOEpatents

Hong, Kunlun; Yang, Jun; Bonnesen, Peter V

2015-01-13

Methods for synthesizing deuterated vinylpyridine compounds of the Formula (1), wherein the method includes: (i) deuterating an acyl pyridine of the Formula (2) in the presence of a metal catalyst and D.sub.2O, wherein the metal catalyst is active for hydrogen exchange in water, to produce a deuterated acyl compound of Formula (3); (ii) reducing the compound of Formula (3) with a deuterated reducing agent to convert the acyl group to an alcohol group, and (iii) dehydrating the compound produced in step (ii) with a dehydrating agent to afford the vinylpyridine compound of Formula (1). The resulting deuterated vinylpyridine compounds are also described.

Direct vapor/solid synthesis of mercuric iodide using compounds of mercury and iodine

DOEpatents

Skinner, Nathan L.

1990-01-01

A process is disclosed for producing high purity mercuric iodide by passing a gaseous source of a mercuric compound through a particulate bed of a low vapor pressure iodide compound which is maintained at an elevated temperature which is the lower of either: (a) just below the melting or volatilization temperature of the iodide compound (which ever is lower); or (b) just below the volatilization point of the other reaction product formed during the reaction; to cause the mercuric compound to react with the iodide compound to form mercuric iodide which then passes as a vapor out of the bed into a cooler condensation region.

Quality Assessment of Compounded 17-hydroxyprogesterone Caproate

PubMed Central

Chang, Justine; Zhao, Yang; Zhao, WenChen; Venkataramanan, Raman; Caritis, Steve N.

2013-01-01

Objective To evaluate the quality of compounded 17-hydroxyprogesterone caproate (17-OHPC) Study Design Compounded 17-OHPC was obtained from 15 compounding pharmacies throughout the U.S. and analyzed for potency, impurities, sterility, and pyrogen status. Results Eighteen samples were supplied by 15 compounding pharmacies. The concentration of 17-OHPC in all samples was within the specification limits and all tested samples passed sterility and pyrogen testing. Only 1 of 18 samples was out of specification limits for impurities. Conclusion Compounded 17-OHPC obtained from 15 pharmacies throughout the U.S. did not raise safety concerns when assessed for potency, sterility, pyrogen status or impurities. PMID:24200163

PINS chemical identification software

DOEpatents

Caffrey, Augustine J.; Krebs, Kennth M.

2004-09-14

An apparatus and method for identifying a chemical compound. A neutron source delivers neutrons into the chemical compound. The nuclei of chemical elements constituting the chemical compound emit gamma rays upon interaction with the neutrons. The gamma rays are characteristic of the chemical elements constituting the chemical compound. A spectrum of the gamma rays is generated having a detection count and an energy scale. The energy scale is calibrated by comparing peaks in the spectrum to energies of pre-selected chemical elements in the spectrum. A least-squares fit completes the calibration. The chemical elements constituting the chemical compound can be readily determined, which then allows for identification of the chemical compound.

Component Selection for Sterile Compounding.

PubMed

Dilzer, Richard H

2017-01-01

This article describes the factors to consider, as well as the process of proper component selection, for use in preparing compounded sterile preparations. Special emphasis is placed on individual chemical factors that may impact a preparation's accuracy and potency. Values reported in a typical certificate of analysis are discussed, including methods of identifying any required adjustments to a master formulation or compounding record during the compounding of sterile preparations. Proper screening of the certificate of analysis, the Safety Data Sheet, procedural documentation, and the filing of all certificates of conformance are crucial to the operation of a sterile compounding facility. Copyright© by International Journal of Pharmaceutical Compounding, Inc.

Organic compounds in radiation fogs in Davis (California)

NASA Astrophysics Data System (ADS)

Herckes, Pierre; Hannigan, Michael P.; Trenary, Laurie; Lee, Taehyoung; Collett, Jeffrey L.

New stainless steel active fogwater collectors were designed and used in Davis (CA, USA) to collect fogwater for the speciation of organic matter. Organic compounds in fog samples were extracted by liquid-liquid extraction and analyzed by gas chromatography coupled to mass spectrometry. Numerous organic compounds, including various alkanes, polycyclic aromatic hydrocarbons (PAH) and alkanoic acids, have been identified in the fogwater samples. Higher molecular weight (MW) compounds are preferentially associated with an insoluble phase inside the fog drops, whereas lower molecular weight and more polar compounds are found predominantly in the dissolved phase. Concentrations in the dissolved phase were sometimes much higher than estimated by the compounds' aqueous solubilities.

Polymers incorporating covalently attached organoimido polyoxometalates

DOEpatents

Maatta, Eric A.; Moore, Aaron R.

2004-03-16

New polyoxometalate compounds and polymers comprising recurring monomers of those compounds are provided. The compounds are formed by replacing at least one oxide of the starting polyoxometalate with an organoimido (NR) group bonded to the polyoxometalate via a triple bond to the nitrogen atom. The R of the (NR) group comprises a reactive functional group which renders the compound readily polymerizable, alone or with other monomers (e.g., divinylbenzene), to form the inventive polymers. Additionally, a countercation (e.g., bis(tetra-n-butylammonium)) can be mixed with the polyoxometalate compounds in order to neutralize the negative charge thereof as well as to make those compounds more soluble in organic solvents.

[Preparation and application on compound excipient of sodium stearyl fumarate and plasdone S-630].

PubMed

Jiang, Yan-Rong; Zhang, Zhen-Hai; Jia, Xiao-Bin

2013-01-01

The compound excipient containing sodium stearyl fumarate and plasdone S-630 was prepared by applying spray drying method. The basic physical properties of compound excipient were studied by solubility test, scanning electron microscope, differential scanning calorimeter, X-ray diffraction and Fourier transform infra-red spectroscopy. The effect of compound excipient on moisture absorption and ferulic acid in vitro dissolution of spray drying power of angelica were investigated. The results showed that the chemical constituents of compound excipient did not change before and after spray drying. The water soluble compound excipient can improve significantly moisture absorption and has application prospect.

Non-targeted workflow for identification of antimicrobial compounds in animal feed using bioassay-directed screening in combination with liquid chromatography-high resolution mass spectrometry.

PubMed

Wegh, Robin S; Berendsen, Bjorn J A; Driessen-Van Lankveld, Wilma D M; Pikkemaat, Mariël G; Zuidema, Tina; Van Ginkel, Leen A

2017-11-01

A non-targeted workflow is reported for the isolation and identification of antimicrobial active compounds using bioassay-directed screening and LC coupled to high-resolution MS. Suspect samples are extracted using a generic protocol and fractionated using two different LC conditions (A and B). The behaviour of the bioactive compound under these different conditions yields information about the physicochemical properties of the compound and introduces variations in co-eluting compounds in the fractions, which is essential for peak picking and identification. The fractions containing the active compound(s) obtained with conditions A and B are selected using a microbiological effect-based bioassay. The selected bioactive fractions from A and B are analysed using LC combined with high-resolution MS. Selection of relevant signals is automatically carried out by selecting all signals present in both bioactive fractions A and B, yielding tremendous data reduction. The method was assessed using two spiked feed samples and subsequently applied to two feed samples containing an unidentified compound showing microbial growth inhibition. In all cases, the identity of the compound causing microbiological inhibition was successfully confirmed.

A modified model for calculating lattice thermal expansion of I{sub 2}-IV-VI{sub 3} and I{sub 3}-V-VI{sub 4} tetrahedral compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Omar, M.S.

2007-05-03

A general empirical formula was found for calculating lattice thermal expansion for compounds having their properties extended for compound groups having different mean ionicity as well as more than one type of cation atoms with that of different numbers of them such as I{sub 2}-IV-VI{sub 3} and I{sub 3}-V-VI{sub 4}. The difference in the valence electrons for cations and anions in the compound was used to correlate the deviations caused by the compound ionicity. The ionicity effects, which are due to their different numbers for their types, were also added to the correlation equation. In general, the lattice thermal expansionmore » for a compound semiconductor can be calculated from a relation containing melting point, mean atomic distance and number of valence electrons for the atoms forming the compound. The mean ionicity for the group compounds forming I{sub 2}-IV-VI{sub 3} was found to be 0.323 and 0.785 for the ternary group compounds of I{sub 3}-V-VI{sub 4}.« less

Very large virtual compound spaces: construction, storage and utility in drug discovery.

PubMed

Peng, Zhengwei

2013-09-01

Recent activities in the construction, storage and exploration of very large virtual compound spaces are reviewed by this report. As expected, the systematic exploration of compound spaces at the highest resolution (individual atoms and bonds) is intrinsically intractable. By contrast, by staying within a finite number of reactions and a finite number of reactants or fragments, several virtual compound spaces have been constructed in a combinatorial fashion with sizes ranging from 10(11)11 to 10(20)20 compounds. Multiple search methods have been developed to perform searches (e.g. similarity, exact and substructure) into those compound spaces without the need for full enumeration. The up-front investment spent on synthetic feasibility during the construction of some of those virtual compound spaces enables a wider adoption by medicinal chemists to design and synthesize important compounds for drug discovery. Recent activities in the area of exploring virtual compound spaces via the evolutionary approach based on Genetic Algorithm also suggests a positive shift of focus from method development to workflow, integration and ease of use, all of which are required for this approach to be widely adopted by medicinal chemists.

Identifying Novel Molecular Structures for Advanced Melanoma by Ligand-Based Virtual Screening

PubMed Central

Wang, Zhao; Lu, Yan; Seibel, William; Miller, Duane D.; Li, Wei

2009-01-01

We recently discovered a new class of thiazole analogs that are highly potent against melanoma cells. To expand the structure-activity relationship study and to explore potential new molecular scaffolds, we performed extensive ligand-based virtual screening against a compound library containing 342,910 small molecules. Two different approaches of virtual screening were carried out using the structure of our lead molecule: 1) connectivity-based search using Scitegic Pipeline Pilot from Accelerys and 2) molecular shape similarity search using Schrodinger software. Using a testing compound library, both approaches can rank similar compounds very high and rank dissimilar compounds very low, thus validating our screening methods. Structures identified from these searches were analyzed, and selected compounds were tested in vitro to assess their activity against melanoma cancer cell lines. Several molecules showed good anticancer activity. While none of the identified compounds showed better activity than our lead compound, they provided important insight into structural modifications for our lead compound and also provided novel platforms on which we can optimize new classes of anticancer compounds. One of the newly synthesized analogs based on this virtual screening has improved potency and selectivity against melanoma. PMID:19445498

Efficient Synthesis and Bioactivity of Novel Triazole Derivatives.

PubMed

Hu, Boyang; Zhao, Hanqing; Chen, Zili; Xu, Chen; Zhao, Jianzhuang; Zhao, Wenting

2018-03-21

Triazole pesticides are organic nitrogen-containing heterocyclic compounds, which contain 1,2,3-triazole ring. In order to develop potential glucosamine-6-phosphate synthase (GlmS) inhibitor fungicides, forty compounds of triazole derivatives were synthesized in an efficient way, thirty nine of them were new compounds. The structures of all the compounds were confirmed by high resolution mass spectrometer (HRMS), ¹H-NMR and 13 C-NMR. The fungicidal activities results based on means of mycelium growth rate method indicated that some of the compounds exhibited good fungicidal activities against P. CapasiciLeonian , Sclerotinia sclerotiorum (Lib.) de Bary, Pyricularia oryzae Cav. and Fusarium oxysporum Schl. F.sp. vasinfectum (Atk.) Snyd. & Hans. at the concentration of 50 µg/mL, especially the inhibitory rates of compounds 1-d and 1-f were over 80%. At the same time, the preliminary studies based on the Elson-Morgan method indicated that the compounds exhibited some inhibitory activity toward glucosamine-6-phosphate synthase (GlmS). These compounds will be further studied as potential antifungal lead compounds. The structure-activity relationships (SAR) were discussed in terms of the effects of the substituents on both the benzene and the sugar ring.

Gold(III) bis(thiosemicarbazonate) compounds in breast cancer cells: Cytotoxicity and thioredoxin reductase targeting.

PubMed

Rodríguez-Fanjul, Vanessa; López-Torres, Elena; Mendiola, M Antonia; Pizarro, Ana María

2018-03-25

Gold(III) compounds have received increasing attention in cancer research. Three gold complexes of general formula [Au III L]Cl, where L is benzil bis(thiosemicarbazonate), compound 1, benzil bis(4-methyl-3-thiosemicarbazonate), compound 2, or benzil bis(4-cyclohexyl-3-thiosemicarbazonate), compound 3, have been synthesized and fully characterized, including the X-ray crystal structure of compound 3, confirming square-planar geometry around the gold(III) centre. Compound 1 showed moderate cytotoxicity and accumulation in MCF7 breast cancer cells but did not inhibit thioredoxin reductase (TrxR) activity and did not induce reactive oxygen species (ROS) production. Compound 2, the least cytotoxic, was found to be capable of modestly inhibiting TrxR activity and produced low levels of ROS in the MCF7 cell line. The most cytotoxic compound, 3, had the highest cellular accumulation and its distribution pattern showed a clear preference for the cytosol and mitochondria of MCF7 cells. It readily hampered intracellular TrxR activity leading to a dramatic alteration of the cellular redox state and to the induction of cell death. Copyright © 2018 Elsevier Masson SAS. All rights reserved.

Feasibility of Active Machine Learning for Multiclass Compound Classification.

PubMed

Lang, Tobias; Flachsenberg, Florian; von Luxburg, Ulrike; Rarey, Matthias

2016-01-25

A common task in the hit-to-lead process is classifying sets of compounds into multiple, usually structural classes, which build the groundwork for subsequent SAR studies. Machine learning techniques can be used to automate this process by learning classification models from training compounds of each class. Gathering class information for compounds can be cost-intensive as the required data needs to be provided by human experts or experiments. This paper studies whether active machine learning can be used to reduce the required number of training compounds. Active learning is a machine learning method which processes class label data in an iterative fashion. It has gained much attention in a broad range of application areas. In this paper, an active learning method for multiclass compound classification is proposed. This method selects informative training compounds so as to optimally support the learning progress. The combination with human feedback leads to a semiautomated interactive multiclass classification procedure. This method was investigated empirically on 15 compound classification tasks containing 86-2870 compounds in 3-38 classes. The empirical results show that active learning can solve these classification tasks using 10-80% of the data which would be necessary for standard learning techniques.

[Carbonyl compounds emission and uptake by plant: Research progress].

PubMed

Li, Jian; Cai, Jing; Yan, Liu-Shui; Li, Ling-Na; Tao, Min

2013-02-01

This paper reviewed the researches on the carbonyl compounds emission and uptake by plants, and discussed the compensation point of the bidirectional exchange of carbonyl compounds between plants and atmosphere. The uptake by leaf stomata and stratum corneum is the principal way for the purification of air aldehydes by plants. After entering into plant leaves, most parts of carbonyl compounds can be metabolized into organic acid, glucide, amino acid, and carbon dioxide, etc. , by the endoenzymes in leaves. The exchange direction of the carbonyl compounds between plants and atmosphere can be preliminarily predicted by the compensation point and the concentrations of ambient carbonyl compounds. This paper summarized the analytical methods such as DNPH/HPLC/UV and PFPH/GC/MS used for the determination of carbonyl compounds emitted from plants or in plant leaves. The main research interests in the future were pointed out, e. g. , to improve and optimize the analytical methods for the determination of carbonyl compounds emitted from plants and the researches on systems (e. g. , plant-soil system), to enlarge the detection species of carbonyl compounds emitted from plants, to screen the plant species which can effectively metabolize the pollutants, and to popularize the phytoremediation techniques for atmospheric

Developing an Activity and Absorption-based Quality Control Platform for Chinese Traditional Medicine: Application to Zeng-Sheng-Ping

PubMed Central

Yin, Taijun; Yang, Guanyi; Ma, Yong; Xu, Beibei; Hu, Ming; You, Ming; Gao, Song

2015-01-01

Ethnopharmacological relevance Zeng-Sheng-Ping (ZSP) is a marketed Chinese traditional medicine used for cancer prevention. Aim of the study Currently, for the quality control of Chinese traditional medicines, marker compounds are not selected based on bioactivities and pharmaceutical behaviors in most of the cases. Therefore, even if the “quality” of the medicine is controlled, the pharmacological effect could still be inconsistent. The aim of this study is to establish an activity and absorption-based platform to select marker compound(s) for the quality control of Chinese traditional medicines. Materials and methods We used ZSP as a reference Chinese traditional medicine to establish the platform. Activity guided fractionation approach was used to purify the major components from ZSP. NMR and MS spectra were used to elucidate the structure of the isolated compounds. MTT assay against oral carcinoma cell line (SCC2095) was performed to evaluate the activities. UPLC-MS/MS was used to quantify the pure compounds in ZSP and the active fraction. The permeabilities of the identified compounds were evaluated in the Caco-2 cell culture model. The intracellular accumulation of the isolated compounds was evaluated in the SCC2095 cells. Results The major compounds were identified from ZSP. The contents, anti-proliferation activities, permeabilities, and intracellular accumulations of these compounds were also evaluated. The structure of these purified compounds were identified by comparing the NMR and MS data with those of references as rutaevine (1), limonin (2) , evodol (3), obacunone (4), fraxinellone (5), dictamnine (6), maackiain (7), trifolirhizin (8), and matrine (9). The IC50 of compounds 5, 6, and 7 against SCC2095 cells were significantly lower than that of ZSP. The uptake permeability of compounds 5, 6, and 7 were 2.58 ± 0. 3 × 10−5, 4.33 ± 0.5 × 10−5, and 4.27 ± 0.8 × 10−5 respectively in the Caco-2 cell culture model. The intracellular concentrations of these compounds showed that compounds 5, 6, and 7 were significantly accumulated inside the cells. Conclusion Based on the activity against oral carcinoma cell line as well as the absorption permeability, compound 5, 6, and 7 are selected as quality control markers for ZSP. A activity and absorption-based platform was established and successfully used for the quality control of ZSP. PMID:26099633

MICROBIAL DEGRADATION OF NITROGEN, OXYGEN AND SULFUR HETEROCYCLIC COMPOUNDS UNDER ANAEROBIC CONDITIONS: STUDIES WITH AQUIFER SAMPLES

EPA Science Inventory

The potential for anaerobic biodegradation of 12 heterocyclic model compounds was studied. Nine of the model compounds were biotransformed in aquifer slurries under sulfate-reducing or methanogenic conditions. The nitrogen and oxygen heterocyclic compounds were more susceptible t...

Method for conversion of .beta.-hydroxy carbonyl compounds

DOEpatents

Lilga, Michael A.; White, James F.; Holladay, Johnathan E.; Zacher, Alan H.; Muzatko, Danielle S.; Orth, Rick J.

2010-03-30

A process is disclosed for conversion of salts of .beta.-hydroxy carbonyl compounds forming useful conversion products including, e.g., .alpha.,.beta.-unsaturated carbonyl compounds and/or salts of .alpha.,.beta.-unsaturated carbonyl compounds. Conversion products find use, e.g., as feedstock and/or end-use chemicals.

Organometallic chemistry of heterobimetallic compounds: Final report for the period August 1, 1985-June 30, 1988

DOE Office of Scientific and Technical Information (OSTI.GOV)

Casey, C.P.

1988-03-01

Work is reported on the following: formyl compounds, cyclopentadienyl ring slippage, ..mu..-hydrocarbyl diiron complexes, heterobimetallic compounds linked by heterodifunctional ligands, heterobimetallic dihydrides, reactions of heterobimetallic dihydrides, early-late transition metal bimetallic compounds, and heterobimetallic ..mu..-alkylidene complexes. (DLC)

Qualitative and quantitative analysis of mixtures of compounds containing both hydrogen and deuterium

NASA Technical Reports Server (NTRS)

Crespi, H. L.; Harkness, L.; Katz, J. J.; Norman, G.; Saur, W.

1969-01-01

Method allows qualitative and quantitative analysis of mixtures of partially deuterated compounds. Nuclear magnetic resonance spectroscopy determines location and amount of deuterium in organic compounds but not fully deuterated compounds. Mass spectroscopy can detect fully deuterated species but not the location.

PERFLUORINATED AROMATIC COMPOUND

DTIC Science & Technology

octafluorobiphenyl, and perfluoroaliphatic aldehydes. Synthetic routes to perfluoro cyclohexyls via reactions of phenyl and pentafluorphenyl lithium with...other perfluorinated aromatic compounds were employed in the synthesis of perfluorinated aromatic model compounds and polymers. The hydrogenic analogues...hydrazides, and imides. Synthetic routes to perfluoro aralkyl compounds are being investigated. Starting materials are tetrafluorobenzene

Sorption of99mTc radiopharmaceutical compounds by soils

USGS Publications Warehouse

Jurisson, S.; Gawenis, J.; Landa, E.R.

2004-01-01

Study of the sorption of 99mTc radiopharmaceutical compounds by soils has assessed the fate of these compounds in the event of a surface spill and examined the potential of these compounds as hydrologic tracers. Sorption from deionized water, filtered Missouri River water, and artificial seawater by five surface soils was investigated. For all water types, the Tc radiopharmaceutical compounds showed greater sorption than the uncomplexed pertechnetate. The most lipophilic complexes showed the highest sorption on soils.

Fluorination utilizing thermodynamically unstable fluorides and fluoride salts thereof

DOEpatents

Bartlett, Neil; Whalen, J. Marc; Chacon, Lisa

2000-12-12

A method for fluorinating a carbon compound or cationic carbon compound utilizes a fluorination agent selected from thermodynamically unstable nickel fluorides and salts thereof in liquid anhydrous hydrogen fluoride. The desired carbon compound or cationic organic compound to undergo fluorination is selected and reacted with the fluorination agent by contacting the selected organic or cationic organic compound and the chosen fluorination agent in a reaction vessel for a desired reaction time period at room temperature or less.

Consultation for Human, Veterinary, and Compounded Medications.

PubMed

Moghadam, Gabriella; Forsythe, Lauren Eichstadt

2017-01-01

Providing consultation on medications is a daily responsibility for pharmacists. However, counseling components for veterinary or compounded medications can differ from those for manufactured medications for humans. This article lists the content that should be provided during consultation, describes differences between counseling for human and veterinary patients, and provides references that can be used. Because many veterinary medications are compounded, this article also provides information that should accompany compounded preparations. Copyright© by International Journal of Pharmaceutical Compounding, Inc.

Nitrodifluoraminoterphenyl compounds and processes

DOEpatents

Lerom, M.W.; Peters, H.M.

1975-07-08

This patent relates to the nitrodifluoraminoterphenyl compounds: 3,3''-bis (difluoramino)-2,2'' 4,4', 4'',6,6',6''-octanitro-m-terphenyl (DDONT) and 3,3''-bis(difluoramino)-2,2',2''4,4',4'',6,6',6''-nonanitro-m-terphenyl (DDNONA). Procedures are described wherein diamino precursors of the indicated compounds are prepared and the final compounds are obtained by a fluorination operation. The compounds are highly energetic and suitable for use as explosives and particularly in exploding bridge wire (EBW) detonators. (auth)

Keto-acids in Carbonaceous Meteorites

NASA Technical Reports Server (NTRS)

Cooper, G.; Chang, P. M.; Dugas, A.; Byrd, A.; Chang, P. M.; Washington, N.

2005-01-01

The Murchison and Murray meteorites are the best-characterized carbonaceous meteorites with respect to organic chemistry and are generally used as references for organic compounds in extraterrestrial material. Among the classes of organic compounds found in these meteorites are amino acids, carboxylic acids, hydroxy acids, purines, and pyrimidines. Such compounds, important in contemporary biochemistry, are thought to have been delivered to the early Earth in asteroids and comets and may have played a role in early life and/or the origin of life. Absent among (today's) critically important biological compounds reported in carbonaceous meteorites are keto acids, i.e., pyruvic acid, acetoacetic acid, and higher homologs. These compounds are key intermediates in such critical processes as glycolysis and the citric acid cycle. In this study several individual meteoritic keto acids were identified by gas chromatography-mass spectrometry (GC-MS) (see figure below). All compounds were identified as their trimethylsilyl (TMS), isopropyl ester (ISP), and tert-butyldimethylsilyl (tBDMS) derivatives. In general, the compounds follow the abiotic synthesis pattern of other known meteorite classes of organic compounds [1,2]: a general decrease in abundance with increasing carbon number within a class of compounds and many, if not all, possible isomers present at a given carbon number. The majority of the shown compounds was positively identified by comparison of their mass spectra to commercially available standards or synthesized standards.

Structure elucidation and in silico docking studies of a novel furopyrimidine antibiotics synthesized by endolithic bacterium Actinomadura sp. AL2.

PubMed

Bhattacharjee, Kaushik; Kumar, Shakti; Palepu, Narasinga Rao; Patra, Pradeep Kumar; Rao, Kollipara Mohan; Joshi, Santa Ram

2017-09-20

On screening of endolithic actinobacteria from a granite rock sample of Meghalaya for antibacterial compound, a novel antibacterial compound CCp1 was isolated from the fermentation broth of Actinomadura sp. AL2. On purification of the compound based on chromatographic techniques followed by characterization with FT-IR, UV-visible, 1 H NMR, 13 C NMR and mass spectrometry, the molecular formula of the compound was generated as C 20 H 17 N 3 O 2 , a furopyrimidine derivative. In vitro antibacterial activity of the compound was evaluated against both Gram positive and negative bacteria by agar well diffusion assay. The compound had lowest MIC (2.00 µg/ml) for Bacillus subtilis and highest MIC (> 64 µg/ml) for Staphylococcus epidermidis and Pseudomonas aeruginosa. The study revealed that the compound has potential antibacterial activity. The mode of action of the antibacterial compound was evaluated through in silico studies for its ability to bind DNA gyrase, 30S RNA molecules, OmpF porins and N-Acetylglucosamine-1-phosphate uridyltransferase (GlmU). The antibacterial compound demonstrated more favorable docking with DNA gyrase, 30S RNA molecules and OmpF porins than GlmU which support the antibacterial compound CCp1 can be as a promising broad spectrum antibiotic agent with "multitarget" characteristics.

Achieving accurate compound concentration in cell-based screening: validation of acoustic droplet ejection technology.

PubMed

Grant, Richard John; Roberts, Karen; Pointon, Carly; Hodgson, Clare; Womersley, Lynsey; Jones, Darren Craig; Tang, Eric

2009-06-01

Compound handling is a fundamental and critical step in compound screening throughout the drug discovery process. Although most compound-handling processes within compound management facilities use 100% DMSO solvent, conventional methods of manual or robotic liquid-handling systems in screening workflows often perform dilutions in aqueous solutions to maintain solvent tolerance of the biological assay. However, the use of aqueous media in these applications can lead to suboptimal data quality due to compound carryover or precipitation during the dilution steps. In cell-based assays, this effect is worsened by the unpredictable physical characteristics of compounds and the low DMSO tolerance within the assay. In some cases, the conventional approaches using manual or automated liquid handling resulted in variable IC(50) dose responses. This study examines the cause of this variability and evaluates the accuracy of screening data in these case studies. A number of liquid-handling options have been explored to address the issues and establish a generic compound-handling workflow to support cell-based screening across our screening functions. The authors discuss the validation of the Labcyte Echo reformatter as an effective noncontact solution for generic compound-handling applications against diverse compound classes using triple-quad liquid chromatography/mass spectrometry. The successful validation and implementation challenges of this technology for direct dosing onto cells in cell-based screening is discussed.

GC-MS olfactometric and LC-DAD-ESI-MS/MS characterization of key odorants and phenolic compounds in black dry-salted olives.

PubMed

Selli, Serkan; Kelebek, Hasim; Kesen, Songul; Sonmezdag, Ahmet Salih

2018-02-01

Olives are processed in different ways depending on consumption habits, which vary between countries. Different de-bittering methods affect the aroma and aroma-active compounds of table olives. This study focused on analyzing the aroma and aroma-active compounds of black dry-salted olives using gas chromatography-mass spectrometry-olfactometry (GC-MS-O) techniques. Thirty-nine volatile compounds which they have a total concentration of 29 459 µg kg -1 , were determined. Aroma extract dilution analysis (AEDA) was used to determine key aroma compounds of table olives. Based on the flavor dilution (FD) factor, the most powerful aroma-active compounds in the sample were methyl-2-methyl butyrate (tropical, sweet; FD: 512) and (Z)-3-hexenol (green, flowery; FD: 256). Phenolic compounds in table olives were also analyzed by LC-DAD-ESI-MS/MS. A total of 20 main phenolic compounds were identified and the highest content of phenolic compound was luteolin-7-glucoside (306 mg kg -1 ), followed by verbascoside (271 mg kg -1 ), oleuropein (231 mg kg -1 ), and hydroxytyrosol (3,4-DHPEA) (221 mg kg -1 ). Alcohols, carboxylic acids, and lactones were qualitatively and quantitatively the dominant volatiles in black dry-salted olives. Results indicated that esters and alcohols were the major aroma-active compounds. © 2018 Society of Chemical Industry. © 2018 Society of Chemical Industry.

ION COMPOSITION ELUCIDATION (ICE): AN INVESTIGATIVE ...

EPA Pesticide Factsheets

Ion Composition Elucidation (ICE) often leads to identification of compounds and provides high quality evidence for tracking compounds to their sources. Mass spectra for most organic compounds are not found in mass spectral libraries used to tentatively identify analytes. In addition, multiple matches are common. Ion Composition Elucidation provides the numbers of atoms of each element in the ions in the mass spectrum, greatly limiting the number of possible compounds that could produce the mass spectrum. Review of chemical and commercial literature then limits the number of possible compounds to one or a few that can be purchased to confirm tentative compound identifications by comparison of mass spectra and chromatographic retention times. Ion Composition Elucidation is conceptually simple relative to other analytical techniques and more easily explained to a judge or jury. It is based on sums of the exact masses of atoms and their isotopic abundances. Several applications of ICE are demonstrated for ultra-trace-level compounds in an extract of the effluent from a tertiary sewage treatment plant including: (i) measurement of five values to determine an ion's composition and to generate evidence for the compound's identity, (ii) rejection of incorrect library matches, (iii) rapid screening for a target compound in an extract, and (iv) a strategy for tracking unidentified compounds to their sources. The research focused on in the subtasks is the development and

Organic Compounds in Carbonaceous Meteorites

NASA Technical Reports Server (NTRS)

Cooper, Grorge

2001-01-01

Carbonaceous meteorites are relatively enriched in soluble organic compounds. To date, these compounds provide the only record available to study a range of organic chemical processes in the early Solar System chemistry. The Murchison meteorite is the best-characterized carbonaceous meteorite with respect to organic chemistry. The study of its organic compounds has related principally to aqueous meteorite parent body chemistry and compounds of potential importance for the origin of life. Among the classes of organic compounds found in Murchison are amino acids, amides, carboxylic acids, hydroxy acids, sulfonic acids, phosphonic acids, purines and pyrimidines (Table 1). Compounds such as these were quite likely delivered to the early Earth in asteroids and comets. Until now, polyhydroxylated compounds (polyols), including sugars (polyhydroxy aldehydes or ketones), sugar alcohols, sugar acids, etc., had not been identified in Murchison. Ribose and deoxyribose, five-carbon sugars, are central to the role of contemporary nucleic acids, DNA and RNA. Glycerol, a three-carbon sugar alcohol, is a constituent of all known biological membranes. Due to the relative lability of sugars, some researchers have questioned the lifetime of sugars under the presumed conditions on the early Earth and postulated other (more stable) compounds as constituents of the first replicating molecules. The identification of potential sources and/or formation mechanisms of pre-biotic polyols would add to the understanding of what organic compounds were available, and for what length of time, on the ancient Earth.

Seasonal evaluation of disinfection by-products throughout two full-scale drinking water treatment plants.

PubMed

Zhong, Xin; Cui, Chongwei; Yu, Shuili

2017-07-01

Carbonyl compounds can occur alpha-hydrogens or beta-diketones substitution reactions with disinfectants contributed to halogenated by-products formation. The objective of this research was to study the occurrence and fate of carbonyl compounds as ozonation by-products at two full-scale drinking water treatment plants (DWTPs) using different disinfectants for one year. The quality of the raw water used in both plants was varied according to the season. The higher carbonyl compounds concentrations were found in raw water in spring. Up to 15 (as the sum of both DWTPs) of the 24 carbonyl compounds selected for this work were found after disinfection. The dominant carbonyl compounds were formaldehyde, glyoxal, methyl-glyoxal, fumaric, benzoic, protocatechuic and 3-hydroxybenzoic acid at both DWTPs. In the following steps in each treatment plant, the concentration patterns of these carbonyl compounds differed depending on the type of disinfectant applied. Benzaldehyde was the only aromatic aldehyde detected after oxidation with ozone in spring. As compared with DWTP 1, five new carbonyl compounds were formed (crotonaldehyde, benzaldehyde, formic, oxalic and malonic acid) disinfection by ozone, and the levels of the carbonyl compounds increased. In addition, pre-ozonation (PO) and main ozonation (OZ) increased the levels of carbonyl compounds, however coagulation/flocculation (CF), sand filtration (SF) and granular activated carbon filtration (GAC) decreased the levels of carbonyl compounds. Copyright © 2017 Elsevier Ltd. All rights reserved.

Characterization of commercial inactive dry yeast preparations for enological use based on their ability to release soluble compounds and their behavior toward aroma compounds in model wines.

PubMed

Pozo-Bayón, Maria Angeles; Andujar-Ortiz, Inmaculada; Alcaide-Hidalgo, Juan María; Martín-Alvarez, Pedro J; Moreno-Arribas, M Victoria

2009-11-25

The characterization of commercial enological inactive dry yeast (IDY) with different applications in wine production has been carried out. This study was based on the yeast's ability to release soluble compounds (high molecular weight nitrogen, free amino nitrogen, peptidic nitrogen, free amino acids, and polysaccharides) into model wines and on its behavior toward the volatility of seven wine aroma compounds. Important differences in soluble compounds released into the model wines supplemented with commercial IDY were found, with the free amino acids being among the most released. The volatility of most of the aroma compounds was affected by the addition of IDY preparations at a concentration usually employed during winemaking. The extent of this effect was dependent on the physicochemical characteristics of the aroma compound and on the length of time the IDY preparations remained in contact with the model wines. Whereas shorter contact times (2, 4, and 6 days) mainly promoted a "salting-out" effect, longer exposure (9 and 13 days) provoked a retention effect, with the consequent reduction of aroma compounds in the headspace. The use of different commercial preparations also promoted different effects toward the aroma compounds that may be at least in part due to differences in their ability to release soluble compounds of yeast origin into the wines.

Purification and characterization of two new cell-bound bioactive compounds produced by wild Lactococcus lactis strain.

PubMed

Saraiva, Margarete Alice Fontes; Brede, Dag Anders; Nes, Ingolf Figved; Baracat-Pereira, Maria Cristina; de Queiroz, Marisa Vieira; de Moraes, Célia Alencar

2017-07-03

Novel compounds and innovative methods are required considering that antibiotic resistance has reached a crisis point. In the study, two cell-bound antimicrobial compounds produced by Lactococcus lactis ID1.5 were isolated and partially characterized. Following purification by cationic exchange and a solid-phase C18 column, antimicrobial activity was recovered after three runs of RPC using 60% (v/v) and 100% (v/v) of 2-propanol for elution, suggesting that more than one antimicrobial compound were produced by L. lactis ID1.5, which were in this study called compounds AI and AII. The mass spectrum of AI and AII showed major intensity ions at m/z 1070.05 and 955.9 Da, respectively. The compound AI showed a spectrum of antimicrobial activity mainly against L. lactis species, while the organisms most sensitive to compound AII were Bacillus subtilis, Listeria innocua, Streptococcus pneumoniae and Pseudomonas aeruginosa. The antimicrobial activity of both compounds was suppressed by treatment with Tween 80. Nevertheless, both compounds showed high stability to heat and proteases treatments. The isolated compounds, AI and AII, showed distinct properties from other antimicrobial substances already reported as produced by L. lactis, and have a significant inhibitory effect against two clinically important respiratory pathogens. © FEMS 2017. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Benzoxazine derivatives of phytophenols show anti-plasmodial activity via sodium homeostasis disruption.

PubMed

Sharma, Vijeta; Amarnath, Nagarjuna; Shukla, Swapnil; Ayana, R; Kumar, Naveen; Yadav, Nisha; Kannan, Deepika; Sehrawat, Seema; Pati, Soumya; Lochab, Bimlesh; Singh, Shailja

2018-05-15

Development of new class of anti-malarial drugs is an essential requirement for the elimination of malaria. Bioactive components present in medicinal plants and their chemically modified derivatives could be a way forward towards the discovery of effective anti-malarial drugs. Herein, we describe a new class of compounds, 1,3-benzoxazine derivatives of pharmacologically active phytophenols eugenol (compound 3) and isoeugenol (compound 4) synthesised on the principles of green chemistry, as anti-malarials. Compound 4, showed highest anti-malarial activity with no cytotoxicity towards mammalian cells. Compound 4 induced alterations in the intracellular Na + levels and mitochondrial depolarisation in intraerythrocytic Plasmodium falciparum leading to cell death. Knowing P-type cation ATPase PfATP4 is a regulator for sodium homeostasis, binding of compound 3, compound 4 and eugenol to PfATP4 was analysed by molecular docking studies. Compounds showed binding to the catalytic pocket of PfATP4, however compound 4 showed stronger binding due to the presence of propylene functionality, which corroborates its higher anti-malarial activity. Furthermore, anti-malarial half maximal effective concentration of compound 4 was reduced to 490 nM from 17.54 µM with nanomaterial graphene oxide. Altogether, this study presents anti-plasmodial potential of benzoxazine derivatives of phytophenols and establishes disruption of parasite sodium homeostasis as their mechanism of action. Copyright © 2018 Elsevier Ltd. All rights reserved.

Synergistic anti-Campylobacter jejuni activity of fluoroquinolone and macrolide antibiotics with phenolic compounds

PubMed Central

Oh, Euna; Jeon, Byeonghwa

2015-01-01

The increasing resistance of Campylobacter to clinically important antibiotics, such as fluoroquinolones and macrolides, is a serious public health problem. The objective of this study is to investigate synergistic anti-Campylobacter jejuni activity of fluoroquinolones and macrolides in combination with phenolic compounds. Synergistic antimicrobial activity was measured by performing a checkerboard assay with ciprofloxacin and erythromycin in the presence of 21 phenolic compounds. Membrane permeability changes in C. jejuni by phenolic compounds were determined by measuring the level of intracellular uptake of 1-N-phenylnaphthylamine (NPN). Antibiotic accumulation assays were performed to evaluate the level of ciprofloxacin accumulation in C. jejuni. Six phenolic compounds, including p-coumaric acid, sinapic acid, caffeic acid, vanillic acid, gallic acid, and taxifolin, significantly increased the susceptibility to ciprofloxacin and erythromycin in several human and poultry isolates. The synergistic antimicrobial effect was also observed in ciprofloxacin- and erythromycin-resistant C. jejuni strains. The phenolic compounds also substantially increased membrane permeability and antibiotic accumulation in C. jejuni. Interestingly, some phenolic compounds, such as gallic acid and taxifolin, significantly reduced the expression of the CmeABC multidrug efflux pump. Phenolic compounds increased the NPN accumulation in the cmeB mutant, indicating phenolic compounds may affect the membrane permeability. In this study, we successfully demonstrated that combinational treatment of C. jejuni with antibiotics and phenolic compounds synergistically inhibits C. jejuni by impacting both antimicrobial influx and efflux. PMID:26528273