bluuebunny/crossref_metadata_2025 huggingface dataset:
Quantitative structure–activity relationship study using genetic algorithm–enhanced replacement method combined with molecular docking studies of isatin derivatives as inhibitors of human transglutaminase 2
Authors: Tadayon Maryam , Garkani‐Nejad Zahra
Published: October 2018

Inhibition of the enzyme human transglutaminase 2 (TG2) is important for the treatment of various diseases. Isatin derivatives, including 3‐acylidene‐2‐oxoindoles, inhibit of human TG2. In this work, quantitative structure–activity relationship (QSAR) and molecular docking studies were performed on the inhibitory activity of isatin derivatives. First, genetic algorithm (GA) was used for selecting the sum of descriptors. Then a small number of descriptors were selected using the enhanced replacement method (ERM) and the stepwise (SW) method. The descriptors nCl, HE, R4m+, and n = CHR were selected using GA‐ERM and the descriptors R6m, R5e +, n = CHR, and HE were produced using the GA‐SW method. Two linear and nonlinear methods, namely multiple linear regression (MLR) and support vector regression (SVR), were used for QSAR modeling. GA‐ERM outperformed in combination with the SVR method, which indicated more power at the prediction of inhibitory activity. Also, molecular docking studies were performed for understanding the mechanism of interaction of isatin derivatives with TG2 and investigating the effect of some descriptors such as the hydration energy (HE) on the inhibitory activity of the studied compounds. Docking results revealed that the formation of hydrogen bonding and hydrophobic interactions play important roles in the connection between the protein TG2 (PDB: 3S3P) and isatin derivatives.
Protocol identification and preservation of myxozoan parasites for microscopy with silver nitrate (Klein's dry) staining technique
Authors: Fariya Naireen
Published: October 2018

The present study, discusses a first report of staining techniques with silver nitrate (AgNO3) stain for the preservation and identification of myxozoans globally. The silver nitrate stain was used to prepare permanent slide preparation of myxozoans with some adaptations made in our laboratory. Fresh air dried smear were stained with silver nitrate stain ensuing dark brown color polar capsules and light brown color of spore‐wall. The stain is everlasting for years differing to other stains like Geimsa, iron‐heamotoxylin Zeihl‐Neelsen Blue, and trichome stains.

Research Highlights

Stains usually fade with time and fail to disclose the morphological characters of the specimen. Present staining method helps to detect less infection in the tissue locating the myxospores. The Klein dry method (1958) is useful and suitable for long term preservation of the myxozoan slides and morphological description.
Assessing Inflation Convergence in the East African Community
Authors: Dridi Jemma , Nguyen Anh D.M.
Published: October 2018

The paper investigates inflation convergence in five East African countries: Burundi, Kenya, Rwanda, Tanzania and Uganda, as they aspire to form a monetary union by 2024 under the umbrella of the East African Community (EAC). We find that inflation differentials in the five EAC countries are not persistent, implying that inflation rates in these countries have been converging. This convergence can be attributed to a similarity in terms of the nature of shocks affecting EAC countries as well as the crucial role of foreign factors as drivers of inflation in these countries since the early 1990s. © 2018 John Wiley & Sons, Ltd.
Is Productivity Affected by Remittances? The Evidence from Morocco
Authors: Makhlouf Farid
Published: October 2018

Empirical results yield mixed evidence of the effect of remittances on economic growth in countries of origin. This note assesses the potential impact of remittance instability on total factor productivity in Morocco. It uses a threshold vector autoregression model for the period 1975–2014. Remittances are used as a threshold variable. Results show that the response of total factor productivity to shock in remittances is positive and stronger when those remittances exceed the value of 5.132 per cent of GDP with the reverse effect when they are lower than the threshold value. Public authorities may enhance remittances to accelerate a country's development. © 2018 John Wiley & Sons, Ltd.
Fine‐scale climate variability in a complex terrain basin using a high‐resolution weather station network in southeastern Brazil
Authors: Martin Thomas C. , da Rocha Humberto R. , Joly Carlos A. , Freitas Helber C. , Wanderley Raianny L. , da Silva Jonathan M.
Published: October 2018

Montane climates are shaped by high spatial variability that depends on net radiation and synoptic weather, and much on elevation and topographic features of terrain. We measured near‐ground meteorological variables using a weather station network during 14 months, in a valley‐shaped basin in southeast Brazil, to address the spatiotemporal climate variability at the meso‐γ atmospheric scale. The terrestrial climatic gradients were evident in the cross‐valley direction of the basin, where the valley tended to warm/wet up at day and cool/dry down at night relatively from the slopes. The temperature at noon showed high variability and decreased at a mean gradients of about −0.7 °C (100 m)−1. The nocturnal air temperature increased with height up to a maximum at about 200 m (the thermal belt), and showed seasonal rates higher/less in dry/wet season of +1.1/+0.2 °C (100 m)−1 over the full altitude. The vapour pressure decreased from the valley bottom upwards, in general below −0.5 hPa (100 m)−1, whereas the wind speed increased at a rate of 0.9 m s−1 (100 m)−1. We noted significant differential warming along the valley and mountain sides. The middle valley was circumstantially colder at night and warmer at daytime, relatively to the upper catchment, under mean magnitudes below 1.0 °C. The west slope at upper catchment was slightly warmer at night, and colder in the afternoon, at magnitudes below 0.5 °C, highlighting the control of hills’ aspect at daytime, and the sheltering to flow aloft in east side. The cross‐valley gradients appeared to be well associated with local circulation, where downslope wind and positive temperature gradients, as well as upslope wind and negative temperature gradients strictly coexisted during the morning. The terrestrial gradients and the thermal circulation were in general dampened by cloudiness and mechanical mixing.
Spectroscopic characterization of adsorbate confined in small mesopores: Distinction of first surface‐adsorbed layer, polymolecular layers, and liquid clusters
Authors: Arakcheev Vladimir G. , Bekin Alexey N. , Morozov Viacheslav B.
Published: October 2018

Coherent anti‐Stokes Raman scattering is applied to distinguish dense phases of carbon dioxide adsorbed in mesoporous glass Vycor with pores of 2 nm in radius. Each of the phases is identified by their Raman shifts corresponding to the CO2 band at 1388 cm−1. The results show that the first layer adsorbed on the pore wall and the polymolecular layers adsorbed upon it can be spectroscopically distinguished from each other. Moreover, the spectrum of the polymolecular layers, usually considered as liquid‐like, is found to be noticeably shifted from that of the liquid phase, making these two similar phases also distinguishable. After the onset of condensation, the spectrum of appearing liquid phase is found to be at least threefold broader than that of the bulk liquid. As pressure is increased, it narrows down to the value in the bulk liquid. Observed narrowing reflects size enlargement of liquid clusters, which being initially of nanometer scale in all three dimensions grow up and merge together with pressure increase, finally turning into a single “infinite” cluster, that is, bulk liquid. The results show that Raman‐based methods can help to detect and identify the phases of adsorbate confined in transparent nanoporous hosts. Needing no a priori knowledge about the characteristics of pores and not relying on any modeling or simulation of adsorption, the presented approach is promising to characterize the adsorption mechanisms in mesoporous and microporous materials.
On the derivation of a general thermodynamic expression for the reaction rate constant for cosolvent reaction systems
Authors: Wiseman F. L. , Scott D. W. , Tamine J. , O'Connell R. , Smarra A. , Mitchell N.
Published: October 2018

This article presents the derivation of the thermodynamic expressions for the activation free energy and reaction rate constant for cosolvent reaction systems. These expressions account for the factors that are specific to solution‐phase reactions, which include isotropic electrostatic effects and close‐range solvent−solute interactions. This article discusses the idea that electrostatic effects can be correlated with the isotropic relative permittivity, and solvent−solute interactions can be correlated with the cosolvent mole fraction. This article also shows that this type of thermodynamic analysis is necessary for understanding certain nuances of solution‐phase reaction processes not tractable by other types of analyses.
A calibration/validation protocol for long/multi‐pathlength capillary waveguide spectrometers
Authors: Cartisano Carmen M. , Del Vecchio Rossana , Blough Neil V.
Published: October 2018

Long/multi‐pathlength spectrometers are being employed increasingly in ocean science, but detailed calibration/validation protocols for these instruments remain unavailable. The lack of such protocols has led to the collection of absorption data from different instruments that are not always comparable. The goal of this work was to develop procedures that improve inter‐laboratory data reproducibility and accuracy. A World Precision Instrument (WPI) multi‐pathlength liquid capillary waveguide spectrometer along with a Shimadzu dual‐beam spectrometer were employed to evaluate the proposed protocols, which address the following issues: (1) sample cross‐contamination due to improper cell cleaning, (2) nonstandardized sample preparation, (3) errors in effective pathlength determination, and (4) offsets due to refractive index effects (i.e., high‐salinity samples). Effective pathlength calculation is critical given that the measured and manufacturer provided pathlengths can differ significantly, with the provided pathlengths resulting in data with large variation (up to 21%) and percent error (up to 33%) when employing different pathlengths. When these proposed protocols were applied, we found that the WPI spectrometer's precision (measured as a coefficient of variation) was < 0.6% for intra‐day measurements and < 1.5% for inter‐day measurements, and there was < 2% error in absorbance measurements. These procedures allowed for the correction of the significant baseline offsets caused by differences in refractive index between reference and sample, by either subtracting a collected or a generated reference spectrum that matches the offset. Our results indicate that employing the procedures described herein will provide accurate, reproducible, and pathlength‐independent absorption data.
UV Light–Responsive Peptide‐Based Supramolecular Hydrogel for Controlled Drug Delivery
Authors: Roth‐Konforti Michal E. , Comune Michela , Halperin‐Sternfeld Michal , Grigoriants Irena , Shabat Doron , Adler‐Abramovich Lihi
Published: October 2018

Low‐molecular‐weight self‐assembled peptides may serve as promising hydrogelators for drug delivery applications by changing their structural network in response to external stimuli. Herein, inspired by the well‐studied low‐molecular‐weight peptide hydrogelator, fluorenyl‐methoxycarbonyl‐diphenylalanine (Fmoc‐FF), a novel peptide is designed and synthesized to include an ultraviolet (UV)‐sensitive phototrigger. Similar to Fmoc‐FF, 6‐nitroveratryloxycarbonyl‐diphenylalanine (Nvoc‐FF) self‐assembles to form a 3D, self‐supporting, nanofibrous hydrogel. The Nvoc‐FF hydrogel exhibits good mechanical properties with a storage modulus of 40 kPa. UV irradiation of the Nvoc‐FF hydrogel encapsulating insulin‐fluorescein isothiocyanate (insulin‐FITC) results in the cleavage of Nvoc‐FF peptide to produce unmasked FF, thereby facilitating the degradation of the hydrogel and the release of insulin‐FITC. This release is in linear correlation to the irradiation time. In the present study, a first insight into this rigid, fibrous, light‐responsive hydrogel is provided, allowing the fabrication of a novel drug delivery system for controlled release of large molecules.
The role of microstructural morphology on creep properties of a [0 0 1] oriented nickel‐base single crystal superalloy
Authors: Wang X.M. , Wang X.Z. , Wang Y.
Published: October 2018

The experimentally observed microstructure of nickel‐base single crystal alloy consists of a large volume of cuboidal γ′ precipitates coherently embedded in the γ matrix. In calculation, a representative volume element is usually used to represent the whole structures due to the regular γ/γ′ topological structures. Here, three experimentally found microstructures have been extracted to generate the representative volume elements. One is constituted by one cuboidal γ′ phase surrounded by γ phase. The other two consisted of two cuboidal γ′ phases and one rectangle γ′ phase with different arrangement of the two γ′ phases. The misfit stress is taken into consideration by different thermal expansion coefficients of the two phases. The influences of different microstructures on the macro‐creep strain evolution, rafting and stress distributions are discussed.
Formation and microstructure of quasicrystals in suction cast Al‐6 wt.% Mn alloys with additions of nickel and iron elements
Authors: Chen Z. , Xie B. , Fan Q.
Published: October 2018

The formation and microstructure of quasicrystals in suction cast Al‐6 wt.% Mn‐2 wt.% TM (TM = Ni, Fe) alloys were investigated by transmission electron microscopy, scanning electron microscopy, energy dispersive spectrometry, and X‐ray diffraction. The suction cast Al‐6 wt.% Mn‐2 wt.% Ni alloy consists of a single decagonal phase of Al56Mn11Ni2, whereas the Al‐6 wt.% Mn alloy with 2 wt.% iron addition comprises a primitive icosahedral phase and a decagonal phase of Al40Mn7Fe2. Thus, the addition of nickel or iron favors quasicrystal formation in the suction cast Al‐6 wt.% Mn alloys. Based on a 4 : 1 matching ratio of aluminum atoms to heavier atoms, the approximate electron to atom ratio is 1.85 in two decagonal phases of Al56Mn11Ni2 and Al40Mn7Fe2. Various morphologies of quasicrystals with a size of more than 5 μm were observed in the microstructure of suction cast Al‐6 wt.% Mn‐2 wt.% TM (TM = Ni, Fe) alloys. The decagonal Al40Mn7Fe2 phase nucleates epitaxially and grows on the icosahedral phase.
Investigation on low cycle fatigue of nickel‐based single crystal turbine blade in different regions
Authors: Li Z. , Wen Z. , Gao H. , Wu Y.
Published: October 2018

Low cycle fatigue experiments of nickel‐based single crystal superalloy miniature specimens were carried out at 760 °C/1000 MPa and 980 °C/750 MPa. According to testing results, low cycle fatigue life is dependent on sampling position of turbine blade under same test conditions. Fracture surface morphology and longitudinal profile microstructure indicated that the fracture mechanism transformed from cleavage fracture to ductile fracture with the changing of medium temperature to high temperature due to the particle cutting at yield stress intensity. The scanning electron microscopy observation of original material demonstrated that the smaller precipitate size of samples have a shorter fatigue life. Meanwhile, the constitutive model considering size effect was built based on the crystal plastic theory. The finite element analysis demonstrated that the smaller precipitate size could dramatically reduce the plastic deformation suffering the same cycle loading.
Modeling and experimental study for horizontal twin‐roll casting of copper/aluminum clad sheet
Authors: Mao Z. P. , Xie J. P. , Wang A. Q. , Wang W. Y. , Ma D. Q.
Published: October 2018

A mathematical model has been developed and validated for the horizontal twin‐roll casting of copper/aluminum clad sheet. The influences of the heat transfer coefficient for copper/roll interface, casting speed and clad sheet thickness on the sump depth and temperature distribution of the copper/aluminum interface were studied. The interface morphologies and chemical compositions of the intermetallic compound layers were analyzed. The results showed the sump depth decreased with the increase of heat transfer coefficient for copper/roll interface and moved to the outlet with the increase of the casting speed. Casting speed was linear with the sump depth ratio to set‐back distance on the centerline for different clad sheet thicknesses. The thickness of the intermetallic compound layer increased with the increase of the clad sheet thickness. Only Al2Cu layer formed on the copper/aluminum interface with clad sheet thickness of 6 mm, and the second layer of Al4Cu9 formed near the copper side with the increase of the thickness.
Compact, high gain, linearly polarized diversity antenna for KU band applications
Authors: Satam Vandana , Nema Shikha
Published: October 2018

Three elements multiple input multiple output (MIMO) antenna operating in Ku band is proposed in this article. Antenna elements are fed by simple line feeding technique. Matching between feeding line and radiator is maintained by adding quarter wave transformer between them. To reduce overall size of the MIMO system, three similar antenna elements are allocated on single radiator on the top face of single substrate. Wide bandwidth is achieved by etching square slot in the elliptical shape radiator. High isolation between two antenna elements is attained by placing antenna elements λ/8 distance apart. Simulated and measured results (S11 < −10 dB, S12/S13 < −18 dB) demonstrate proposed antenna is appropriate for Ku band applications. The diversity characteristics and diversity gain are also studied by calculating envelope correlation coefficient. High gain of MIMO antenna is achieved by increasing number of elliptical radiators. Linear polarization is due to parallel orientation of all radiating antenna elements. The proposed antenna is suitable for satellite applications.
Modified Doherty combiner with adjustable phase deviation
Authors: Lee Daeung , Kim Sungmin , Jang Youna , Koo Seo , Kim In‐seon , Lim Jongsik , Cho Jeongho , Ahn Dal
Published: October 2018

In this paper, we propose a newly enhanced Doherty combiner by adding a 180° transmission line to the stage of the peaking amplifier of a typical Doherty combiner such that the designer can easily construct a combiner having a phase deviation to be turned on within the intended bandwidth. Given such characteristics, the proposed structure provides wider phase bandwidth and better performance with respect to power combining rate than the conventional structure does. We introduce formulas for the design variables of the added transmission line and also demonstrate its validity through circuit design and experiment.
Novel end‐fire dipole array antenna with gain and bandwidth enhancement
Authors: Ma Tianye , Shen Mengkui , Ai Jing , Joines William
Published: October 2018

A gain and bandwidth enhanced end‐fire dipole array antenna is presented. In order to improve the bandwidth of the original dipole array antenna, 2 parasitic metallic strips are closely placed at the end‐fire direction. Three pairs of I‐shaped resonators with different lengths are placed on the broadsides of the antenna to increase the gain. The measured results show that the antenna has bandwidth of 80.3% for voltage standing wave ratio <2 and a gain of 4.72‐7.3 dBi. When compared with the original design, the presented antenna has a 9.8% wider bandwidth and a gain improvement of 4.62 dB. The gain flatness and the frequency selectivity are also improved. The presented antenna is more favorable in wireless and radar applications compared with the original design.
Transparent dual band antenna with μ‐negative material loading for smart devices
Authors: Desai Arpan , Upadhyaya Trushit
Published: October 2018

A dual‐band optically transparent antenna having two slotted circular rings with partial ground plane is proposed for smart applications. The antenna has circular split ring resonators (SRRs) array which offers negative refractive index properties to the resonator. The antenna is fed using microstrip feed line which is matched at 50 Ω. The conducting patch, partial ground plane and two circular SRRs are made up of transparent conducting thin film AgHT‐8 having transparency of above 80%. Substrate in the form of Plexiglas is used for making the antenna structure completely transparent. Metamaterial is incorporated for achieving acceptable values of antenna gain. The patch design is engineered for antenna operation in IEEE a/b/g/n frequency bands working at 2.4 GHz and 5.5 GHz, respectively. The size of the proposed transparent antenna is 35 × 35 × 1.84 mm3 with measured impedance bandwidth of 13.27% and 5.28% achieved for lower frequency band of 2.4 GHz and the upper frequency band of 5.5 GHz, respectively. The proposed antenna is useful for smart devices communicating over WLAN frequency bands without need of extra board space due to the optical transparency of antenna.
An initial investigation of hyperpolarized gas tagging magnetic resonance imaging in evaluating deformable image registration‐based lung ventilation
Authors: Cui Taoran , Miller G. Wilson , Mugler John P. , Cates Gordon D. , Mata Jaime F. , de Lange Eduard E. , Huang Qijie , Altes Talissa A. , Yin Fang‐Fang , Cai Jing
Published: October 2018

Background

Deformable image registration (DIR)‐based lung ventilation mapping is attractive due to its simplicity, and also challenging due to its susceptibility to errors and uncertainties. In this study, we explored the use of 3D Hyperpolarized (HP) gas tagging MRI to evaluate DIR‐based lung ventilation.

Method and Material

Three healthy volunteers included in this study underwent both 3D HP gas tagging MRI (t‐MRI) and 3D proton MRI (p‐MRI) using balanced steady‐state free precession pulse sequence at end of inhalation and end of exhalation. We first obtained the reference displacement vector fields (DVFs) from the t‐MRIs by tracking the motion of each tagging grid between the exhalation and the inhalation phases. Then, we determined DIR‐based DVFs from the p‐MRIs by registering the images at the two phases with two commercial DIR algorithms. Lung ventilations were calculated from both the reference DVFs and the DIR‐based DVFs using the Jacobian method and then compared using cross correlation and mutual information.

Results

The DIR‐based lung ventilations calculated using p‐MRI varied considerably from the reference lung ventilations based on t‐MRI among all three subjects. The lung ventilations generated using Velocity AI were preferable for the better spatial homogeneity and accuracy compared to the ones using MIM, with higher average cross correlation (0.328 vs 0.262) and larger average mutual information (0.528 vs 0.323).

Conclusion

We demonstrated that different DIR algorithms resulted in different lung ventilation maps due to underlining differences in the DVFs. HP gas tagging MRI provides a unique platform for evaluating DIR‐based lung ventilation.
Monitoring daily routine performance in quantitative NMR (qNMR) spectroscopy: Is the system suitability test necessary?
Authors: Monakhova Yulia B. , Diehl Bernd W.K.
Published: October 2018

Nuclear magnetic resonance spectrometry (NMR) finds numerous applications in pharmacy, cosmetic, and food control as well as in developing tools for “big data” analysis. However, there remains a need for automated tools to assess instrument system suitability in real time for each particular routine sample.

An automated procedure has been introduced to monitor a number of characteristics (resolution, symmetry, and half width) in real time after the measurement of two samples distributed by the vendor (0.3% CHCl3 in acetone‐d6 with tetramethylsilane and 2 mM sucrose in H2O‐D2O). The results over 11 months were discussed in terms of average values, standard deviations, and spectrometer variability. Moreover, multivariate statistical procedure was implemented to evaluate metrics generated from three NMR spectrometers. Performance of three NMR spectrometers (500 MHz with BBO Prodigy Cryoprobe, 500 MHz with BBFOPLUS SmartProbe, and 600 MHz with BBO Cryoprobe) differed significantly.

The developed routine was also applied to calculate the performance characteristics during routine quantitative NMR experiments. The procedure was evaluated for NMR spectra of 659 active pharmaceutical ingredients dissolved in CDCl3, DMSO, and CH3OD. This test is more preferable than the routine procedure using standard solutions because the performance is estimated separately for each matrix at the specific time point of measurements.

Our automated routine is the ideal tool for any NMR laboratory. In full automation, the NMR data are validated directly for each sample, making unnecessary daily measurements of standard solutions and manual evaluation to their NMR spectra.
An efficient runtime mesh smoothing technique for 3D explicit Lagrangian free‐surface fluid flow simulations
Authors: Meduri S. , Cremonesi M. , Perego U.
Published: October 2018

A fast runtime mesh smoothing algorithm for explicit Lagrangian simulations of 3D weakly compressible viscous fluid flows, implemented in conjunction with the particle finite element method (PFEM), is proposed. The formulation for weakly compressible fluids allows for the use of an explicit time integration scheme. Explicit solvers are appealing for large‐scale engineering problems characterized by fast dynamics and/or a high degree of nonlinearity. However, the conditional stability of these schemes requires the use of small time increments, proportional to the size of the element in the mesh with the worst geometrical quality. The Lagrangian description of the PFEM requires an efficient and robust runtime mesh generator algorithm, such as the Delaunay tessellation, to create new meshes during the analysis, whenever the current ones get too distorted because of the motion of the mesh nodes. When 3D problems are considered, a computationally effective mesh‐improving algorithm is also required because, in 3D, the Delaunay tessellation loses some of its optimality properties holding in 2D so that badly shaped tetrahedra are frequently included in the triangulation, leading to unacceptably small stable time step sizes for the explicit solver. To this purpose, a novel and efficient mesh smoothing technique is here proposed, exploiting an elastic analogy that allows for the use of the same explicit and parallelizable architecture of the fluid solver. This smoothing algorithm has been specifically designed to ensure reasonably large critical time step sizes at an acceptable computational cost. This is particularly appealing for the application of explicit Lagrangian PFEM in large‐scale 3D engineering problems, but it could be conveniently applied also to regularize the mesh and improve the solution of implicit solvers.
Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning
Authors: Merk Daniel , Grisoni Francesca , Schaller Kay , Friedrich Lukas , Schneider Gisbert
Published: October 2018

The bile acid activated transcription factor farnesoid X receptor (FXR) has revealed therapeutic potential as a molecular drug target for the treatment of hepatic and metabolic disorders. Despite strong efforts in FXR ligand development, the structural diversity among the known FXR modulators is limited. Only four molecular frameworks account for more than 50 % of the FXR modulators annotated in ChEMBL. Here, we leverage machine learning methods to expand the chemical space of FXR‐targeting small molecules by employing an ensemble of three complementary machine learning approaches. A counter‐propagation artificial neural network, a k‐nearest neighbor learner, and a three‐dimensional pharmacophore descriptor were combined to retrieve novel FXR ligands from a collection of more than 3 million compounds. The ensemble machine learning model identified six new FXR modulators among ten top‐ranked candidates. These active hits comprise both FXR activators and antagonists with micromolar potencies. With four novel FXR ligand scaffolds, these computationally identified bioactive compounds appreciably expand the chemical space of known FXR modulators and may serve as starting points for hit‐to‐lead expansion.
Spaced TiO2 Nanotubes Enable Optimized Pt Atomic Layer Deposition for Efficient Photocatalytic H2 Generation
Authors: Ozkan Selda , Yoo JeongEun , Nguyen Nhat Truong , Mohajernia Shiva , Zazpe Raul , Prikryl Jan , Macak Jan M. , Schmuki Patrik
Published: October 2018

In the present work, we report the use of TiO2 nanotube (NT) layers with a regular intertube spacing that are decorated by Pt nanoparticles through the atomic layer deposition (ALD) of Pt. These Pt‐decorated spaced (SP) TiO2 NTs are subsequently explored for photocatalytic H2 evolution and are compared to classical close‐packed (CP) TiO2 NTs that are also decorated with various amounts of Pt by using ALD. On both tube types, by varying the number of ALD cycles, Pt nanoparticles of different sizes and areal densities are formed, uniformly decorating the inner and outer walls from tube top to tube bottom. The photocatalytic activity for H2 evolution strongly depends on the size and density of Pt nanoparticles, driven by the number of ALD cycles. We show that, for SP NTs, a much higher photocatalytic performance can be achieved with significantly smaller Pt nanoparticles (i.e. for fewer ALD cycles) compared to CP NTs.
Unraveling Complex Water Industry Issues Is No Easy Task
Authors: Flancher Dawn
Published: October 2018

This is AWWA's 15th year conducting the State of the Water Industry (SOTWI) survey. Water industry professionals have provided a wealth of perspective on the issues of immediate and growing concern to the water industry.
The Effect of Lower Transaction Costs on Social Security Disability Insurance Application Rates and Participation
Authors: Foote Andrew , Grosz Michel , Rennane Stephanie
Published: October 2018

Transaction costs pose significant barriers to participation in public programs. We analyze how Social Security Disability Insurance (SSDI) application behavior was affected by iClaim, a 2009 innovation that streamlined the online application process. We use a difference‐in‐differences design to compare application rates before and after 2009 across counties with varying degrees of access to high‐speed internet. We estimate that counties with internet connectivity one standard‐deviation above the mean experienced a 1.6 percent increase in SSDI applications, and a 2.8 percent increase in appeals after the reform. We estimate that the increase in applications due to iClaim can explain 15 percent of the overall increase in applications between 2008 and 2011. Higher exposure to the online application led to a slightly larger increase in SSDI awards, meaning there was a small but significant increase in the overall award rate. Application rates increased the most in rural areas, while appeals and awards had more significant increases in urban areas. These results suggest that the online application reduced transaction costs to applicants, and the lower costs improved the overall targeting efficiency of the application process.
Adsorption of trans‐ and cis‐Resveratrol on Graphene
Authors: Domokos Réka‐Anita , Potara Monica , Aştilean Simion , Chiş Vasile
Published: October 2018

Resveratrol has a strong antioxidant activity which renders this compound very interesting for the biomedical field. However, the low aqueous solubility is a limiting factor for its bioavailability. For practical applications as a drug or nutraceutical, resveratrol needs to be transported by nanocarriers like, for instance, graphene materials. In this work, we explore the possibility of adsorbing the resveratrol isomers on graphene materials and the possible discrimination of enantiomers by such surfaces. The interaction between the resveratrol's (trans‐ and cis‐) isomers and graphene oxide are investigated by using UV‐Vis spectroscopy and zeta potential measurements. Quantum chemical calculations based on density functional theory are used to get insights into the geometries of adsorption and interaction energies between resveratrol and graphene.
Guarana (Paullinia cupanaMart.) alters gut microbiota and modulates redox status, partially via caffeine in Wistar rats
Authors: Kleber Silveira Alexandre , Moresco Karla Suzana , Mautone Gomes Henrique , da Silva Morrone Maurílio , Kich Grun Lucas , Pens Gelain Daniel , de Mattos Pereira Leandro , Giongo Adriana , Rodrigues De Oliveira Rafael , Fonseca Moreira José Cláudio
Published: October 2018

Microbiota alterations are observed in pathological conditions, and their regulation is a subject of great interest. Gut microbes are affected by diet, and plant polyphenols may have positive effect on gut microbiota; however, plant‐derived extracts may have toxic effects. Guarana (Paullinia cupana Mart.) is a nontraditional medicinal plant applied worldwide. Guarana yields an alkaloid and polyphenol‐rich seed with antimicrobial, antioxidant, and anti‐inflammatory properties, where caffeine is the major compound. We evaluated the effects of guarana seed powder (GSP) and purified caffeine on gut microbial composition and redox and inflammatory parameters in Wistar rats after 21 days of treatment. Fecal microbiota was analyzed utilizing 16S rDNA sequencing. Antioxidant enzymes activities from liver, kidney, and colon, as well as oxidative damage markers, were evaluated. Total nonenzymatic antioxidant potential was also evaluated. Microbiota was altered by both treatments, GSP and caffeine, without loss of diversity. In the liver, the kidney, and the colon, we observed a decrease in the antioxidant enzymes activities in the GSP group with no increase in the expression of oxidative damage markers, although some enzymes were also regulated by caffeine. Taken together, these results suggested that GSP ameliorates redox parameters but negatively affected gut microbiota, partially via caffeine.
Pulmonary hernia: Case report and review of the literature
Authors: Scelfo Chiara , Longo Chiara , Aiello Marina , Bertorelli Giuseppina , Crisafulli Ernesto , Chetta Alfredo
Published: October 2018

Pulmonary hernia (PH) is an uncommon condition. We report a case of PH secondary to thoracic surgical intervention. In addition to the rarity, the peculiarity of the case is given by the clinical course as it is characterized by a clinical latency before the onset. The patient showed risk factors such as obesity and poliomyelitis infection sequelae. We also reviewed the literature about this topic.
Recurrent respiratory papillomatosis: the role of cidofovir
Authors: Tran Mai Ngoc , Galt Lauren , Bashirzadeh Farzad
Published: October 2018

Recurrent respiratory papillomatosis (RRP) is a rare condition that affects the respiratory system. It is caused by human papilloma virus (HPV) infection. Usually infection and papilloma growth is limited to 6–12 months duration; however, some patients have persistent disease, resulting in long‐term symptoms and the need for recurrent intervention. Predominant symptoms include shortness of breath, reduced exercise tolerance and voice deterioration during flares. Current gold‐standard management is through resection via microdebrider, CO2 laser, cryotherapy, electrocoagulation, Nd: YAG laser or pulse‐dye laser. However, despite these therapies, approximately 20% of patients require adjuvant therapy. We discuss the use of intralesional cidofovir in the management of tracheal papillomatosis. Cidofovir’s mechanism of action involves incorporating into the virus DNA chain and therefore, inhibiting the viral DNA polymerization process and hence replication.
Design, Synthesis and Biological Evaluation of 2 (((5‐aryl‐1,2,4‐oxadiazol‐3‐yl)methyl)thio)benzo[d]oxazoles: New Antiinflammatory and Antioxidant Agents
Authors: Yatam Satyanarayana , Jadav Surender Singh , Gundla Rambabu , Gundla Krishna Prasadh , Reddy Gangireddy Madhusudhana , Ahsan Mohamed Jawed , Chimakurthy Jithendra
Published: October 2018

The oxadiazole linked benzoxazoles derivatives were designed using scaffold hopping approach and their molecular level interactions with both isoforms of cyclooxygenases, Cyclo OXygenase‐1 (COX‐1) and CycloOXygenase‐2 (COX‐2), were carried out using docking protocols. Mini library of oxadiazole linked benzoxazoles derivatives were synthesized and tested for their COX inhibitory activity by in vitro enzyme assay. The results indicated that compound 2‐(((5‐(2,4‐dichlorophenyl)‐1,2,4‐oxadiazol‐3‐yl)methyl)thio)benzo[d]oxazole (5 h), 2‐(((5‐(4‐nitrophenyl)‐1,2,4‐oxadiazol‐3‐yl)methyl)thio)benzo[d]oxazole (5 j) and 2‐(((5‐(4‐(trifluoromethyl)phenyl)‐1,2,4‐oxadiazol‐3‐yl)methyl)thio)benzo[d]oxazole (5 k) selectively inhibited COX‐2 enzyme. The compound 5 j exhibited strong selective COX‐2 inhibition (IC50=4.83 μM) followed by compound 5 h (IC50=5.10 μM) and 5 k (IC50=6.70 μM). The in vivo anti‐inflammatory activity of compound 5 j was found to have better efficiency than the standard drug Ibuprofen at both 3 h and 5 h intervals. The significant molecular level interactions with respect to position of benzoxazole, 1,2,4‐oxadiazole and substituted aryl groups in both COX‐1 and COX‐2 active sites were discussed. Subsequently, 2,2‐diphenyl‐2‐picrylhydrazyl (DPPH) anti‐oxidant activity was also checked for all the compounds and the compound 5 j was found to be good anti‐oxidant among the series with an IC50 of 34.5 μM.
Tetranuclear Copper(II) Complexes with Simultaneous Phenoxo and Azido Bridges ‐ Synthesis, Structural and Magnetic Studies
Authors: Pandey Priyanka , Dwivedi Nidhi , Cosquer Goulven , Yamashita Masahiro , Sunkari Sailaja
Published: October 2018

Tetradentate Schiff base ligands with multiple coordinaton sites are one of the best choice for the construction of multinuclear metal complexes. Coupled with auxiliary ligands under self assembling conditions, the scope for generating new structures increases manifold due to various structure directing factors in operation. Though, phenoxo or azido bridged copper(II) systems have been investigated thoroughly from structural and magnetic aspects, the literature is scanty with combined phenoxo and azido bridged systems. In a study on the effect of synthetic conditions on the structures generated and associated magnetic properties, two new tetranuclear copper complexes, viz., [Cu4(L1)2(μ‐N3)2(N3)2] (1) and [Cu4(L2)2(μ‐N3)2(N3)2] (2) where L1=N,N′‐Bis(salicylidene)diaminopropane (salpn) and L2=N,N′‐Bis(salicylidene)diaminobenzene (salophen) with both phenoxo and azido bridges are reported. The tetranuclear cluster is made of two inversion related dimers built of phenoxo bridged Cu1 and Cu2 with distorted square planar and square pyramidal geometries respectively. These dimers are bridged by symmetrically bridging azides leading to a tetranuclear core. The contrasting magnetic behavior inspite of same coordination environments, antiferromagnetic in 1 (J1=−2.17 cm−1; J2=−28.15 cm−1) and ferromagnetic in 2 (J1=−74.7 cm−1; J2=146.5 cm−1), is understood in terms of lower bridge angles and closer separation between copper centers in 2 than in 1.
Iron‐Dicyano Dichloro Quinone Primary Battery
Authors: Ramavath Janraj Naik , Ramachandra Chinmaya , Ramanujam Kothandaraman
Published: October 2018

A Iron/2,3‐dichloro‐5,6‐dicyano‐1,4‐benzoquinone (Fe‐DDQ) primary battery operating in neat methanesulfonic acid (MSA) is explored. As it involves abundant Fe and renewable materials such as DDQ and MSA, it is expected to be cost effective powering system for single use applications. Stainless steel (SS‐304) is used as Fe source (anode) and DDQ in MSA used as cathode. Oxidation characteristics of SS‐304 in neat MSA, 14 M and 12 M MSA were explored. As reactivity of SS with MSA is controllable without any rapid H2 evolution while comparing with that of Fe granules, making/demonstration of SS‐DDQ based battery system is possible. Moreover, neat MSA does not allow formation of passive layer on SS, thereby allowing continuous operation of battery. As a proof of concept, we have demonstrated a two‐cell stack powering a light emitting diode (LED).
Molecular Characteristics of Shenfu Coal Characterized by Mass Spectrometers with Three Ion Sources
Authors: Fan Xing , Yu Guo , Zhao Yun‐Peng , Wang Rui‐Yu , Wei Xian‐Yong , Ma Feng‐Yun , Liu Jing‐Mei , Zhang Xiao‐Yun , Zhao Wei
Published: October 2018

A coal sample was extracted at 300 oC sequentially with cyclohexane, acetone and methanol to obtain three filtrates. Mass spectrometers coupled with various commercial ion sources such as electron ionization (EI), electrospray ionization (ESI) or atmospheric pressure photoionization (APPI) were used to acquire a full view of molecular information for the coal and build up the analytical strategy for aromatics. Phenols, furans and ketones were the most abundant products in the filtrates of cyclohexane, acetone and methanol, respectively, which were obtained by mass spectrometer with EI source. ESI well ionized compounds with high polarity and high molecular weight (900 Da), but not for aromatics with ring number over 2. APPI enhanced the ionization efficiency for compounds with both high molecular weight and high aromatic ring size, which is the best one for the analysis of aromatics.
Lipase from Porcine Pancreas: An Efficient Biocatalyst for the Synthesis of ortho‐Aminocarbonitriles
Authors: Dalal Kiran S. , Padvi Swapnil A. , Wagh Yogesh B. , Dalal Dipak S. , Chaudhari Bhushan L.
Published: October 2018

Enzymatic processes are highly specific, green, operate at mild conditions and reduce environmental pollution in comparison to conventional hazardous chemical processes. Herein, we describe a new strategy for the synthesis of ortho‐aminocarbonitriles by a multicomponent reaction of aromatic aldehydes, cyclohexanone and two equivalents of malononitrile at 40 °C. A new six‐membered ring was constructed by breaking seven bonds while four new bonds were formed. The solvent, lipase quantity and reaction conditions were optimized. The advantages of this biocatalyst mediated synthesis of ortho‐aminocarbonitriles comprised a one‐pot procedure with simple operations and higher yields, which were reported for the first time by biocatalysis.
Diffusion‐Ordered NMR Spectroscopy of Guest Molecules in DNA Hydrogels and Related Matrices
Authors: Nöll Tanja , Wenderhold‐Reeb Sabine , Bourdeaux Florian , Paululat Thomas , Nöll Gilbert
Published: October 2018

Diffusion‐ordered NMR spectroscopy was used to monitor the diffusion of guest molecules in DNA hydrogels and related DNA matrices. As guest molecule the highly symmetric hollow‐spherical flavoprotein dodecin was studied. Thermoresponsive hydrogels were formed by self‐assembly via hybridization of linear double‐stranded DNA building blocks of 30 base pairs equipped with sticky ends, i. e. additional overhangs of 15 bases on both ends, which were complementary to each other. This resulted in hydrogels, in which dodecin was freely diffusing. When in contrast self‐assembly was performed with rather short building blocks (9 base pairs + sticky ends of 6 bases), the diffusion of the guest molecule was hampered, but as hybridization was reversible within the timescale of the experiment, the resulting DNA matrix did not behave as a true gel. Apparently true DNA hydrogels with small mesh size can be obtained only, when self‐assembly of short DNA building blocks via hybridization is combined with enzymatic ligation leading to a covalently linked network. In that case, the minimum achievable mesh size should be limited by the diameter of the ligase. While DNA hydrogels are an ideal matrix to host rather large molecules or even living cells, it is a challenge to design pristine DNA hydrogels with mesh sizes sufficiently small to capture guest molecules such as drugs or enzymes in the size of only a few nm.
Acidochromic Turn‐on 2,4‐Diarylpyrano[2, 3‐b]indole Luminophores with Solubilizing Groups for A Broad Range of Polarity
Authors: Wilcke Tobias , Glißmann Tobias , Lerch Arne , Karg Matthias , Müller Thomas J. J.
Published: October 2018

Acidochromic turn‐on 2,4‐diarylpyrano[2, 3‐b]indole luminophores with different solubilizing groups are readily synthesized in a two‐step process, consisting of a Pd−Cu‐catalyzed domino insertion‐coupling‐cycloisomerization reaction of alkynoyl ortho‐iodo anilides and terminal arylacetylenes furnishing the chromophore, and a desilylation‐alkylation sequence of the 2‐TMS‐ethylthio functionality for introducing solubilizing moieties, i. e. polar and aliphatic swallowtails as well as propylsulfonate potassium. These title compounds are able to cover a broad spectrum of solubility in nonpolar to polar and even aqueous solvent systems. Indeed, the turn‐on fluorescence can be shown to proceed without precipitation in aqueous solvent systems. In addition, a selected pyrano[2, 3‐b]indole forms clusters of 127 nm diameter at high water concentrations as determined by dynamic light scattering.
Synthesis of Isoquinoline from Benzimidates via Ru(II)‐Catalyzed C–H Alkylation/Annulations with Diazo Compounds
Authors: Borah Gongutri , Ramaiah Danaboyina , Patel Pitambar
Published: October 2018

A Ru(II)‐catalyzed C–H alkylation/annulations of benzimidate with diazo compounds have been developed for the synthesis of functionalized isoquinoline. The reaction proceeds under mild condition and exhibit broad functional group tolerance. This strategy also provides a direct approach to isoquinolines and 3,4‐dihydrophenanthridin synthesis. Moreover, Ru(II)‐catalyzed C−H carbenoid functionalization of benzimidate with diazodiester is also demonstrated.
“Non‐Naked” Gold with Glucose Oxidase‐Like Activity: A Nanozyme for Tandem Catalysis
Authors: Zhang Haijiao , Liang Xin , Han Lei , Li Feng
Published: October 2018

It has been widely reported that “naked” gold nanoparticles (Au NPs) without protectors have glucose oxidase (GOx)‐like activity, and the use of protectors can inhibit the GOx‐like activity. Here, “non‐naked” Au NPs with GOx‐like activity are synthesized by using protein as protector. Although “naked” Au NPs have peroxidase‐like activity and GOx‐like activity, the optimal pH ranges of the both activities are obviously different. Fortunately, as‐synthesized “non‐naked” Au NPs show the dual enzyme‐like activities at the same pH. So, “non‐naked” Au NPs can be described as “tandem nanozyme.” As another bonus, the participation of protein protector can stabilize the GOx‐like activity and make Au NPs modifiable. Even though Au NPs are connected with graphene oxide (GO), the GOx‐like activity is still not changed. Further, Au NPs‐GO nanocomposites are applied on the one‐pot nonenzymatic glucose colorimetric detection. The “non‐naked” gold not only broadens the species of tandem nanozymes, but also facilitates the functionalization of nanozymes, which is promising for immunoassay, biosensor, and medical treatment.