Novel RIPK3 inhibitors discovered through a structure-based approach exert post-ischemic neuroprotection

Necroptosis or programmed necrosis is evident in various neurological disorders such as ischemic stroke. Receptor interacting serine/threonine protein kinase 3 (RIPK3) is one of the crucial targets of necroptosis and inhibition of this protein exerts neuroprotection. However, knowledge regarding the three-dimensional structure and binding site information of this protein is lacking. In the present study, structure-based in silico methods were implemented to identify the key amino acids in the RIPK3 binding site that might be responsible for ligand interactions. Further, novel RIPK3 inhibitors were identified through a dual ensemble screening strategy. Three inhibitors exhibited binding to RIPK3 in micromolar concentrations and exerted post-ischemic neuroprotection in vitro.     

Novel 1,2,4-triazole analogues as mushroom tyrosinase inhibitors: synthesis,kinetic mechanism,cytotoxicity and computational studies

Molecular Diversity - We have created a novel series of mushroom tyrosinase inhibitors with 1,2,4-triazole as fundamental skeleton. The target compound 1,2,4-triazol-3-ylthio)-N-phenyl acetamide...     

Pyrid-2-yl and 2-CyanoPhenyl fused heterocyclic compounds as human P2X_{3} inhibitors: a combined approach based on homology modelling,docking and QSAR analysis

P2X receptors are hetero-oligomeric proteins that function as membrane ion channels and are gated by extracellular ATP. The hP2X $_{3}$ subunit is a constituent of the channels on a subset of sensory neurons involved in pain signaling, where ATP released by damaged and inflamed tissue can initiate action potentials. Hence, the inhibition of ATP-activated P2X $_{3}$ receptor is an exciting approach for the treatment of inflammatory and neuropathic pain. Recently, the crystal structures of zebrafish P2X $_{4}$ (zP2X $_{4})$ were obtained in closed, apo state (PDB ID: 3I5D) and ATP-bound, open state (PDB ID: 4DW1). These structures were used to develop a homology model of human P2X $_{3}$ (hP2X $_{3})$ in order to identify through docking studies, the binding modes of known P2X $_{3}$ inhibitors and their key active site interactions, along with a pharmacophore-based 3D-QSAR model for a series of 136 Pyrid-2-yl and 2-CyanoPhenyl fused heterocyclic compounds. These 3D-QSAR models have been developed with different combinations of training and test set divisions obtained by random separation, Jarvis–Patrick clustering, K-means clustering and sphere exclusion methods. The best predictive 3D-QSAR model resulted in training set R $^{2 }$ of 0.75, internal test set Q $^{2}$ of 0.74, Pearson-R value of 0.87 and root mean square error of 0.37. The information generated by the pharmacophore model and docking analyses using the homology model provides valuable clues to design novel potent hP2X $_{3}$ inhibitors.     

Estimating ungauged catchment flows from Lake Tana floodplains, Ethiopia: an isotope hydrological approach

The isotope balance approach, which used (18)O content of waters, has been used as an independent tool to estimate inflow to Lake Tana of surface water flows from ungauged catchment of Lake Tana (50% of the total area) and evaporative water loss in the vast plains adjoining the lake. Sensitivity analysis has been conducted to investigate the effects of changes in the input parameters on the estimated flux. Surface water inflow from ungauged catchment is determined to be in the order of 1.698×10(9) m(3)a(-1). Unaccounted water loss from the lake has been estimated at 454×10(6) m(3)a(-1) (equivalent to 5% of the total via surface water). Since the lake is water tight to groundwater outflow, the major error introduced into the water balance computation is related to evaporative water loss in water from the flood plains. If drained, the water which is lost to evaporation can be used as an additional water resource for socio-economic development in the region (tourism, agriculture, hydropower, and navigation). Hydrological processes taking place in the vast flood plains of Lake Tana (origin of salinity, groundwater surface water interaction, origin of flood plain waters) have been investigated using isotopes of water and geochemistry as tracers. The salinity of shallow groundwaters in the flood plains is related to dissolution of salts accumulated in sediments covering former evaporation pools and migration of trace salt during recharge. The waters in the flood plains originate from local rainfall and river overflows and the effect of backwater flow from the lake is excluded. Minimum linkage exists between the surface waters in the flood plains and shallow groundwaters in alluvio lacustrine sediments suggesting the disappearance of flood waters following the rainy season, which is related to complete evaporation or drainage than seepage to the subsurface. There is no groundwater outflow from the lake. Inflow of groundwater cannot be ruled out. Discharge of groundwater to the lake is presumed to take place along rocky bottom in southern sector from Quaternary volcanics covering the southern sector of the catchment.     

Doubly-scattered-radiation contribution to Lidar returns from fog, evaluated by means of a simple geometrical approach

Summary The contribution of doubly scattered radiation to the return of a monostatic Lidar, used for measurement of atmospheric visibility, is evaluated by means of a simple geometrical scheme. A very narrow laser beam is considered to obtain an expression of the ratioD/S of doubly scattered power to singly scattered power. This assumption allows an easy consideration of any angle of scattering and the introduction of time into the calculations. Numerical computations are performed for several models of fog. Our results are similar, though a little lower, than the results of other theoretical treatments of this problem based on different assumptions.

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Riassunto Il contributo della radiazione diffusa due volte alla risposta di un Lidar utilizzato per misure di visibilità atmosferica è calcolato per mezzo di uno schema geometrico semplice, in cui si considera un fascio laser infinitamente sottile. Si ottengono così delle espressioni abbastanza semplici per il rapportoD/S tra la potenza diffusa due volte e quella diffusa una volta. L'ipotesi di un fascio sottile consente di trattare anche il caso di scattering a largo angolo, e di introdurre facilmente la variabile tempo nei calcoli. I calcoli sono eseguiti per alcuni modelli di nebbia. I risultati trovati per il rapportoD/S sono simili, anche se un poco più bassi, a quelli ottenuti da altre trattazioni teoriche basate su schemi diversi.

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Резюме С помощью простой геометрической схемы вычисляется вклад двукратно рассеянного излучения в отклик для моностатического ?Лидара?, использованный для измерения видимости атмосферы. Рассматривается очень узкий пучок лазера для получения выражения для отношенияD/S мощности двукратно рассеянного излучения к мощности однократно рассеянного излучения. Это предположение позволяет легко рассмотреть любой угол рассеяния и ввести время в вычисления. Проводятся численные вычисления для нескольких моделей тумана. Наши результаты аналогичны результатам других теоретических подходов, основанных на различных предположениях.

     

Bronze Age pottery from the Aeolian Islands: definition of Temper Compositional Reference Units by an integrated mineralogical and microchemical approach

An integrated microchemical–petrographic approach is here proposed to discriminate the provenance of archaeological pottery artefacts from distinct production centres. Our study focuses on a statistically significant sampling (n=186) of volcanic temper-bearing potteries representative of the manufacturing and dispersion among the islands of the Aeolian Archipelago during the Bronze Age. The widespread establishment of new settlements and the abundant recovery of Aeolian-made ceramic in southern Italy attest for the increased vitality of the Archipelago during the Capo Graziano culture (Early Bronze Age–Middle Bronze Age 2; 2300–1430 BC). Potteries from three of the main known ancient communities (Lipari, Filicudi and Stromboli) have been studied integrating old collections and newly excavated material. Volcanic tempers have been first investigated through multivariate analyses of relative abundances of mineral and rock clasts along with petrographic characters. In addition, we performed in-situ mineral chemistry microanalyses by Electron Microprobe and Laser Ablation—Inductively Coupled Plasma Mass Spectrometry to assess major and trace element composition of the most common mineral phases. Four Temper Compositional Reference Units have been recognised based on compositional trends. Two units (AI and AX) are unequivocally distinct by their peculiar trace element enrichment and petrographic composition; they mostly contain samples from the sites of Lipari and Stromboli, respectively. Units AIV and AVIII, restricted to the sites of Filicudi and Stromboli, show distinct petrographic characters but overlapped geochemical fingerprints.     

Study of an archeological opaque red glass bead from China by XRD,XRF, and XANES

As a kind of rare archeological founding in China, red decorative beads (300–400 ad ) were discovered in Leijiaping, Badong County, Hubei, China. For the first time, this paper reports an advanced structural analysis of glass beads using micro synchrotron X‐ray near‐edge absorption spectroscopy. The results show that in spite of being opaque, the red bead is made of glass containing two forms of copper atoms, including 0⁺ and 1⁺. In combination with X‐ray diffraction results, it is advised that the mechanism of red coloration mainly comes from metallic copper. This paper indicates that micro synchrotron X‐ray near‐edge absorption spectroscopy is an outstanding and advanced technology to study ancient glass objects with nondestructive mode. Copyright © 2012 John Wiley & Sons, Ltd.     

Emergent radiation from an inhomogeneous,plane-parallel planetary atmosphere calculated by using the “adding” method

The method of computation of diffuse reflection radiation from an inhomogeneous, plane-parallel planetary atmosphere is discussed by using the “adding” method. If the atmosphere is simulated by a number of homogeneous sublayers, the diffusely reflected radiation from the atmosphere can be expressed in terms of the reflection and the transmission matrices of radiation of sublayers. This method can be easily extended to the problem including aerosol distribution with height variation. Polarization is also included.     

Interpretation of electron spin polarization of photoelectrons from Fe,Co and Ni by an interstitial-electron model

The observation of + spin polarizations for photoelectrons from Fe, Co and Ni is explained on the basis of the Interstitial-Electron Model for metals.     

Spatial, temporal and spectral emission characteristics from electron oscillation driven by an intense circularly polarized few-cycle laser pulse

The spatial, temporal and spectral emission characteristics of radiation generated from electron oscillations driven by an intense circularly polarized few-cycle laser pulse have been investigated theoretically and numerically using a single electron model. For a femtosecond driving laser pulse with duration of one optical cycle, the maximal radiation emitted by the electron comprises only one electromagnetic pulse having durations much shorter than the optical cycle and belonging to the attosecond range. It is discovered that the influence of the initial phase on the process of full spatial characteristics of the radiation is apparent for intense few-cycle laser pulse. The characteristics can be used to measure the initial phase of intense circularly polarized few-cycle laser pulse in experiments.     

Electron-beam surface treatment of alloys based on titanium, modified by plasma from an electrical explosion of conducting material

We present the results from investigating the phase composition, structure, and properties of surface layers of titanium alloys subjected to combined treatment that includes plasma alloying the electric explosion of a carbon fiber with a quantity of TiB₂ powder and subsequent irradiation with a high-intensity electron beam. The formation of a multilayer, multiphase structure in the submicro- and nano-sized ranges is observed. It is shown that the properties of a alloyed layer exceed those of a bulk sample many times over.     

Comment on 'The scale-transformation of electromagnetic theory and its applications', 'Distribution characteristic of scattering field for an ellipsoidal target irradiated by an electromagnetic wave from an arbitrary direction' and 'Electric fields inside

It is shown that the 'scale-transformation' method proposed by Li Ying-Le et al. is not applicable to the Maxwell theory.     

Novel luminescent RE/TiO2 (RE = Eu, Gd) catalysts prepared by in-situation sol-gel approach construction of multi-functional precursors and their photo or photocatalytic oxidation properties

In this context, a novel synthesis method was used to fabricate rare earth/TiO₂ catalyst for the first time. Lanthanide (Eu, Gd) coordination polymers with picolinic acids were applied as precursors of titania oxide components, in particular, polyethylene glycol and polyacrylamide were added to assemble inorganic-organic hybrid polymeric network through an in-situation sol-gel technique. After sintering treatment of the multi-component precursor under 600 °C for 3 h, fluorescence excitation and emission spectra show that Eu/TiO₂ crystalline phosphor exhibits strong red luminescence under excitation wavelength at 394 and 464 nm. SEM and BET indicate the two hybrids are porous and homogenous. The oxidation experiments from trivalent arsenite As(III) to pentavalent arsenate As(V) by the above two catalysts substantiate that their surfaces have higher affinity to arsenate and can enhance photocatalytic oxidation activity in comparison with pure titania.     

Ozone profiles and total column amounts derived at Izaña, Tenerife Island, from FTIR solar absorption spectra, and its validation by an intercomparison to ECC-sonde and Brewer spectrometer measurements

Since February 1999 high-resolution Fourier transform infrared (FTIR) solar absorption spectra are recorded at the Izaña Observatory (, 2370 m a.s.l.), which forms part of the network for detection of stratospheric change (NDSC). The vertical distribution of the ozone amount was deduced from the spectra by using the retrieval code PROFFIT. Two microwindows at 782.5 and are used whereby an individually and regularly determined instrumental line shape (ILS) was applied. A detailed error analysis of the ozone retrieval is performed, i.e. the height-dependent impact of all important error sources on the retrieved profiles is estimated. The retrieved total column amounts and profiles as well as their estimated error budgets are verified by comparisons with column amounts and profiles derived from Brewer spectrometer and ECC-sonde measurements performed simultaneously at the same location. Whereas the mean difference of 1.9% of the FTIR total column amounts and the Brewer data lies within the precision of the instruments, systematic differences of up to 9% between FTIR and ECC-sonde profile are observed above . The assumed precisions of the experiments are consistent with the experimental results, which demonstrates the excellent characterization of the FTIR data. The analysis of systematic errors allows to conclude that the systematic differences are mainly due to the sonde data since the systematic errors in the FTIR profile can only explain a small part of them.     

Time growth rate optimisation of terahertz electromagnetic wave generation by converting occupied plasma region from annular plasma to filled plasma in the core,in an elliptical Cherenkov maser with two energy sources

A theoretical model is described here for studying the effect of temperature on nanomaterials. The thermodynamic equation of state (EoS) proposed by Goyal and Gupta in High Temp.-High Press. 45, 163 (2016); Oriental J. Chem. 32(4), 2193 (2016), is extended in the present study using Qi and Wang model [Mater. Chem. Phys. 88, 280 (2004)]. The thermal expansion coefficient is expressed in terms of shape and size and used to obtain the isobaric EoS of nanomaterials for the change in volume \(V/{V_0}\). The variation in \(V/{V_0}\) with temperature is estimated for spherical nanoparticles, nanowires and nanofilms. It is found that the volume thermal expansivity decreases as size of the nanomaterial increases, whereas \(V/{V_0}\) increases with temperature across nanomaterials of different sizes. The lattice parameter variation with temperature is studied in Zn nanowires, Se and Ag nanoparticles. It is found that lattice constant increases with increase in temperature. Also, bulk modulus is found to increase with temperature in nanomaterials. The results obtained from the present model are compared with the available experimental data. A good consistency between the compared results confirms the suitability of the present model for studying thermal properties of the nanomaterials.     

Modification of the magnetic structure of UAs — Appearance of an incommensurate phase below TN in UAs0.97Se0.03, studied by neutron diffraction from a single crystal

The magnetic structure of UAs_0.97Se_0.03 has been studied by neutron diffraction from a single crystal in zero applied magnetic field. It is found to be antiferromagnetic, of type-IA (++--) below T_o = 75.6 K and of type-I (+-+-) above T_o. The type-I persists till T_IC = 113.5 K, while above it and up to T_N = 122 K an incommensurate phase appears, thereby modifying the magnetic structure in pure UAs. The k-value of the wavevector $\text{K}$ (along cubic axes) is changing from 0.642 at T_N to 0.652 at T_IC. The transitions at T_o and T_IC are first-order while the transition at T_N is second-order. The ordered magnetic moment is 2.15 μ_B at T = 4.2 K, it varies smoothly to 1.95 μ_B at T = 75.4 K and drops drastically to 1.47 μ_B at T = 76 K.