bluuebunny/crossref_metadata_2025 huggingface dataset:
Synthesis of Co(II), Cu(II), Hg(II), UO2(II) and Pb(II) binuclear nanometric complexes from multi‐donor ligand: Spectral, modeling, quantitative structure–activity relationship, docking and antitumor studies
Authors: Al‐Fahemi Jabir H. , Saad Fawaz A. , El‐Metwaly Nashwa M. , Farghaly Thoraya A. , Elghalban Marwa G. , Saleh Kamel A. , Al‐Hazmi Gamil A.
Published: May 2017

New synthesis of Co(II), Cu(II), Hg(II), UO2(II) and Pb(II) binuclear nanometric complexes derived from multi‐donor ligand is reported. Structural and molecular formulae of all isolated complexes were established. Bi‐negative hexa‐dentate mode of ligand was proposed for the two central atoms in all complexes. Infrared, UV–visible, magnetic moments, electron paramagnetic resonance, thermogravimetric analysis and elemental analysis were used to build all structural formulae. X‐ray diffraction and scanning electron microscopy were used to determine the morphological features of the compounds and to compute particle sizes. Theoretical computations were implemented to support the proposed formulae. Kinetic study was executed over suitable stages to clarify the comparative stabilities. The DFT/B3LYP method, using the Gaussian 09 program, was utilized for optimizing the distribution of atoms over all compounds except the UO22+ complex. This exclusion refers to an inability to find a suitable method. Significant parameters were estimated using frontier energies (highest occupied and lowest unoccupied molecular orbitals) and data log file. A quantitative structure–activity relationship study applying HyperChem was executed for the organic compound tautomer forms to give a significant view about their biological character. AutoDock tools 4.2 were used to investigate the biological trend of organic compounds (keto and enol) against three types of proteins. The types were chosen related to in vitro investigation: breast, prostate and liver carcinoma proteins. IC50 values indicated insignificant inhibition activity towards all carcinoma cell lines under investigation, except for the Hg(II) complex which displayed distinct activity against breast carcinoma compared with reference drug (doxorubicin).
Ionic liquid‐functionalized mesoporous silica nanoparticles ([pmim]FeCl4/MSNs): Efficient nanocatalyst for solvent‐free synthesis of N,N′‐diaryl‐substituted formamidines
Authors: Nasresfahani Zahra , Kassaee Mohammad Zaman , Eidi Esmaiel
Published: May 2017

We report the synthesis of ionic liquid‐functionalized mesoporous silica nanoparticles ([pmim]FeCl4/MSNs) via a method of post‐grafting on parent MSNs. This hybrid material was characterized using scanning and transmission electron microscopies, energy‐dispersive X‐ray spectroscopy, nitrogen adsorption–desorption analysis, Fourier transform infrared spectroscopy, powder X‐ray diffraction and thermal analyses. The material was utilized as an efficient heterogeneous catalyst for the synthesis of N,N′‐diaryl‐substituted formamidines through the reaction of triethyl orthoformate with arylamines under solvent‐free conditions. The catalyst was recovered easily and reused several times without significant loss of its catalytic activity.
Rh(I) complexes with new C2‐symmetric chiral diphosphoramidite ligands: Catalytic activity for asymmetric hydrogenation of olefins
Authors: Drommi Dario , Arena Carmela Grazia
Published: May 2017

The design and synthesis of three new C2‐symmetric chiral diphosphoramidite ligands starting from simple and cheap building blocks have been developed. Rhodium(I) cationic complexes bearing these chelate ligands have been prepared and applied in asymmetric hydrogenation of model olefins. A rhodium complex with a diphosphoramidite containing a chiral diamine configurationally stable and two fluxional chiral biphenyl units gave higher enantioselectivity with increasing hydrogen pressure (87% ee) in the hydrogenation of dimethyl itaconate.
Pd‐ Dithizone grafted onto magnetic nanoparticles and study of its catalyticactivity in C‐C and C‐N coupling reactions
Authors: Ghorbani‐Choghamarani Arash , Rabiei Hossein , Arghand Fatemeh
Published: May 2017

In this paper, we report a simple, facile and efficient method for the synthesis of Fe3O4/SiO2‐DTZ‐Pd. The immobilized palladium was an efficient catalyst without addition of phosphine ligands for Stille, Heck and N‐arylation reactions. This method has some advantages such as high yields and easy work up of products. In addition, the catalyst can be recovered using a magnet and reused several times without significant loss of its catalytic activity. This catalyst was characterized by various physico‐chemical techniques such as scanning electron microscopy (SEM), transmission electron microscopy (TEM), X‐ray diffraction (XRD) and inductively coupled plasma (ICP).
Synthesis, crystal structure, DNA interaction and anticancer evaluation of pyruvic acid derived hydrazone and its transition metal complexes
Authors: Hegde Divya , Dodamani Suneel , Kumbar Vijay , Jalalpure Sunil , Gudasi Kalagouda B.
Published: May 2017

A novel tridentate chelating ligand, Ethyl 2‐(2‐(2‐chlorobenzoyl)hydrazono)propanoate and its late transition metal complexes were synthesized, characterized and evaluated for anticancer behavior. The structures were elucidated with the help of elemental analyses, spectral (vibrational, electronic, NMR and mass) and thermo‐gravimetric techniques. Single crystal X‐ray crystallographic studies of the ligand suggest an orthorhombic lattice structure with Pna21 space group. The interaction of ligand and complexes with DNA (CT‐DNA) has been extensively studied using absorption, emission, viscosity and thermal denaturation studies with E. coli DNA. The DNA cleavage ability of ligand and metal complexes was tested using plasmid pBR322 DNA by gel electrophoresis method. The ligand and its copper complex have been evaluated for their in vitro anticancer activity against human cancer cells of different origin such as KB (Oral), A431 (Skin), Mia‐Pa‐Ca (Pancreases), K‐549 (Lung), K‐562 (Leukemia), MCF‐7 (Breast) and VERO by MTT assay and the apoptosis assay was carried out with acridine orange/ethidium bromide (AO/EB) staining method. The studies suggest that ligand and copper complex exhibit significant cytotoxic activity on KB, MCF‐7, A‐431, Mia‐Pa‐Ca‐2 an d A‐549 cell lines compared to K‐562 and VERO cell lines.
Intensified removal of Malachite green by AgOH‐AC nanoparticles combined with ultrasound: Modeling and optimization
Authors: Solaymani Ehsan , Ghaedi Mehrorang , Karimi Hajir , Ahmadi Azqhandi Mohammad Hossein , Asfaram Arash
Published: May 2017

In this work Random Forest (RF) and Response surface methodology (RSM) were used to model and predict the efficiency of malachite green removal from aqueous solution by ultrasound‐assisted adsorption onto the silver hydroxide nanoparticles loaded on activated carbon (AgOH‐NPs‐AC). The prepared nanoparticles were characterized by SEM, FTIR, XRD and TEM. The parameters such as pH, initial MG concentration, sonication time and adsorbent dosage involved in the adsorption process were set within the ranges 2.0–10, 4–20 mg L−1, 2–6 min and 0.005–0.025 g, respectively. The performance of the RF and CCD models for the description of experimental data was evaluated in terms of the coefficient of determination (R2), the root mean squared error (RMSE), mean absolute error (MAE) and absolute average deviation (AAD). The obtained results showed that the RF model outperformed in comparison to classical statistical model for modeling the process of dye adsorption. Desirability function approach (DFA) and Genetic algorithm (GA) combined central composite design (CCD) as global optimization technique were used for simultaneous optimization of effective factors. GA and DFA were revealed that 20 mg L−1 MG by 0.025 g AgOH‐NPs‐AC at pH = 8.0 and sonication time for 6 min with adsorption capacity 40.98 and 41.99 mg g−1 can be removed, respectively. The equilibrium adsorption data were analyzed by Langmuir Freundlich, Temkin and Dubinin‐Radushkevich isotherm models. The best fit to the data was obtained from the Langmuir model. Meanwhile, the maximum adsorption capacity for MG by 0.01, 0.02 and 0.025 g of AgOH‐NPs‐AC was estimated 57.143, 42.735 and 40.980 mg g−1, respectively. Analysis of experimental adsorption data to various kinetic models shows the applicability of the second‐order equation model. The variable importance principle also shows that RF give maximum importance to sonication time for removal of MG.
DNA interaction and cleavage studies of ancillary chiral ligand and N,N‐donor ligands coordinated platinum(II) complexes
Authors: Rajesh Jegathalaprathaban , Kesavan Mookkandi Palsamy , Ayyanaar Srinivasan , Karthikeyan Kesavan , Rajagopal Gurusamy , Athappan Periyakaruppan
Published: May 2017

Four new platinum(II) complexes [Pt(dpen)(bpy)](ClO4)2 (1), [Pt(dpen)(phen)](ClO4)2 (2), [Pt(dpen)(dpq)](ClO4)2 (3) and [Pt(dpen)(dppz)](ClO4)2 (4) comprising of different N,N‐donor ligands, viz., 2,2′‐bipyridine (bpy), 1,l0‐phenanthroline (phen), dipyridoquinoxaline (dpq), dipyrido‐[3,2‐d:2¢,3¢‐f–phenazine] (dppz), and chiral ancillary ligand 1R,2R‐1,2‐diphenylethylenediamine (dpen) have been synthesized and characterized. The interaction of these complexes 1–4 with calf‐thymus DNA (CT‐DNA) has been explored using absorption, circular dichroism spectral and cyclic voltammetric studies. The absorption spectrum of complex 4 with dppz ligand exhibits a major red shift with an overall hypochromic as well as a hyperchromic effect in the presence of DNA, other complexes (1–3) show only hypochromism. From these absorption spectral studies, the intercalative ability of the complexes follows the order as, 4 > 3 > 2 > 1, which is further confirmed by CD and cyclic voltammetry measurements. CD spectral studies show that DNA becomes more A‐like upon interaction with the complexes 1 & 2 but the complexes 3 & 4 bring about B‐form to Z‐ form DNA conformational transition. The DNA cleavage study of these Pt(II) complexes 1–4 carried out by gel electrophoresis revealed that complexes 1–4 can cleave super coiled (SC) pUC18 DNA efficiently into open circular form (form II) under hydrolytic and oxidative conditions.
An investigation of thermal and tribological behaviors of PTFE‐based silicon composites filled with AlN and flake graphite particles
Authors: Xi Xiang , Xia Yan‐Qiu
Published: May 2017

The thermal and tribological properties of silicon composites were improved by choosing polytetrafluoroethylene (PTFE) as a thickener and alumina nitride (AlN) and flake graphite (FG) as thermal conductive additives, producing AlN‐modified, FG‐modified, and AlN/FG‐modified PTFE‐based thermal silicon composites (AlN–PTSC, FG–PTSC, and AlN/FG–PTSC, respectively). Three‐dimensional network‐configuration representative volume element models were built to investigate the thermal properties of these composites by applying a Monte Carlo, controllable, spatial distribution algorithm. The composites’ thermal conductivity and volume resistance were also measured. Tribological tests were conducted using a ball‐on‐disk reciprocating friction and wear tester. Scanning electron microscopy and energy dispersive spectroscopy were used to analyze the morphologies and elements of worn surfaces. The results showed that AlN/FG–PTSC possessed the best thermal properties, which were ascribed to a compact thermal conductive network; thermal conductivity was 88.8% and 44.8% greater than the highest value of AlN–PTSC and FG–PTSC, respectively. The numerical values of thermal conductivity were in a good agreement with experimental results. The optimal electrical tribological properties of AlN/FG–PTSC were ascribed to the functions of thermal and electrical properties combined, which could be helpful in abating the arc erosion on friction contacts. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci.2017,134, 45263.
Encapsulation of salicylic acid in acylated low molecular weight chitosan for sustained release topical application
Authors: Tiew Shu Xian , Misran Misni
Published: May 2017

Acylated low molecular weight chitosan was used to encapsulate salicylic acid (SA) for sustained release in topical delivery. Chitosan nanoparticles were prepared from the depolymerization of commercial chitosan and further acylated with short alkyl chains. The successful acylation of butyryl chitosan [low molecular weight chitosan (LMWC)‐B] were proved by Fourier transform infrared (FTIR) and 1H‐NMR. Successful encapsulation of SA was observed by the shift of amide I band from 1648 cm−1 in LMWC‐B to 1641–1633 cm−1 in SA‐loaded LMWC‐B in FTIR analysis, which further confirmed with the size increment from dynamic light scattering and transmission electron microscopy analyses by comparing its unencapsulated LMWC‐B. SA release from LMWC‐B studied by Franz diffusion experiment followed Korsmeyer–Peppas model where the release component n value (0.502) indicated diffusion and polymer swelling were involved in release mechanism. The slow release study of SA showed the acylated chitosan exhibited sustained release property toward SA. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 45273.
On‐demand Antimicrobial Treatment with Antibiotic‐Loaded Porous Silicon Capped with a pH‐Responsive Dual Plasma Polymer Barrier
Authors: Vasani Roshan B. , Szili Endre J. , Rajeev Gayathri , Voelcker Nicolas H.
Published: May 2017

Chronic wounds are a major socio‐economic problem. Bacterial infections in such wounds are a major contributor to lack of wound healing. An early indicator of wound infection is an increase in pH of the wound fluid. Herein, we describe the development of a pH‐responsive drug delivery device that can potentially be used for wound decontamination in situ and on‐demand in response to an increase in the pH of the wound environment. The device is based on a porous silicon film that provides a reservoir for encapsulation of an antibiotic within the pores. Loaded porous silicon is capped with dual plasma polymer layers of poly(1,7‐octadiene) and poly(acrylic acid), which provide a pH‐responsive barrier for on‐demand release of the antibiotic. We demonstrate that release of the antibiotic is inhibited in aqueous buffer at pH 5, whereas the drug is released in a sustainable manner at pH 8. Importantly, the released drug was bacteriostatic against the Pseudomonas aeruginosa wound pathogen. In the future, incorporation of the delivery device into wound dressings could potentially be utilized for non‐invasive decontamination of wounds.
Remembering Friends as Not So Friendly in Competitive and Bargaining Social Interactions
Authors: Danziger Shai , Disatnik David , Shani Yaniv
Published: May 2017

From children's schoolyard play to executives' boardroom negotiations, competitive and bargaining interactions are common to everyday life. Sometimes, the interacting parties are socially close and sometimes not. In this research, we examine how friendship influences memory for actions in such interactions. Dyads consisting of either friends or strangers played a competitive card game (Study 1) or the ultimatum game (Studies 2 and 4) and then recalled the interaction. We find that participants remembered friends' play as more competitive (Study 1) and less generous (Studies 2 and 4) than strangers' play, even when friends' actual play was more generous than that of strangers (Studies 2 and 4). Friendship did not affect recall for one's own play. In a workplace setting, Study 3 reveals people expect more of work colleagues who are friends than of work colleagues who are acquaintances. Study 4 tests our complete model and shows that people expect more of friends than of strangers and that this difference in expectations explains the less favorable memory for friend's actions. Our findings are consistent with a negative disconfirmation account whereby people expect their friends to be less competitive and more generous, and when these expectations are violated, people remember friends' actions more negatively than they actually were. Much research shows positive effects of friendship norms on actual behavior. We demonstrate a negative effect on people's memory of friends' behavior in competitive and bargaining social interactions. Copyright © 2017 John Wiley & Sons, Ltd.
Sirenomelia: A Multi‐systemic Polytopic Field Defect with Ongoing Controversies
Authors: Boer Lucas L. , Morava Eva , Klein Willemijn M. , Schepens‐Franke Annelieke N. , Oostra Roelof Jan
Published: May 2017

The most impressive phenotypic appearance of sirenomelia is the presence of a 180°‐rotated, axially positioned, single lower limb. Associated gastrointestinal and genitourinary anomalies are almost always present. This rare anomaly is still the subject of ongoing controversies concerning its nosology, pathogenesis, and possible genetic etiology. Sirenomelia can be part of a syndromic continuum, overlapping with other complex conditions including caudal dysgenesis and VATER/VACTERL/VACTERL‐H associations, which could all be part of a heterogeneous spectrum, and originate from an early defect in blastogenesis. It is imaginable that different “primary field defects,” whether or not genetically based, induce a spectrum of caudal malformations. In the current study, we review the contemporary hypotheses and conceptual approaches regarding the etiology and pathogenesis of sirenomelia, especially in the context of concomitant conditions. To expand on the latter, we included the external and internal dysmorphology of one third trimester sirenomelic fetus from our anatomical museum collection, in which multiple concomitant but discordant anomalies were observed compared with classic sirenomelia, and was diagnosed as VACTERL‐H association with sirenomelia. Birth Defects Research 109:791–804, 2017. © 2017 The Authors. Birth Defects Research Published by Wiley Periodicals, Inc.
Effect of intervention initiation timing of pulsed electromagnetic field on ovariectomy‐induced osteoporosis in rats
Authors: Zhou Jun , Liao Yuan , Zeng Yahua , Xie Haitao , Fu Chengxiao , Li Neng
Published: May 2017

The aim of this study is to explore the effect of timing of initiation of pulsed electromagnetic field (PEMF) therapy on bone mass, microarchitecture, and biomechanical properties, and to investigate receptor activator of NF‐kB (RANK) expression in ovariectomized (OVX) rats. Sixty female Sprague–Dawley rats were randomly divided into two equal batches of three groups each (10 rats in each group). The first batch comprised of sham‐operated (Sham‐0 group), ovariectomized (OVX‐0 group), and ovariectomized plus treated with PEMF starting from the day of OVX (Early PEMF group). The second batch comprised of sham‐operated (Sham‐12 group), ovariectomized (OVX‐12 group), and ovariectomized plus treated with PEMF starting 12 weeks after OVX (Late PEMF group). Rats (whole body) in the early and late PEMF groups were exposed to PEMF (3.8 mT peak, 8 Hz pulse burst repetition rate). After 12 weeks of PEMF therapy, Early PEMF prevented OVX‐induced deterioration in bone mineral density (BMD) and mechanical properties in lumbar vertebral body and femur, and deterioration in bone microarchitecture in lumbar vertebral body and proximal tibia. Late PEMF intervention only inhibited deterioration of BMD, bone microarchitecture, and mechanical properties in lumbar vertebral body. Both early and late PEMF therapy suppressed RANK protein expression in OVX rats without a concomitant effect on RANK mRNA expression. These results demonstrate that timing of initiation of PEMF therapy plays an important role in achieving optimal beneficial effects. The specific PEMF parameters may exert these favorable biological responses, at least partially, via inhibition of protein expression of RANK. Bioelectromagnetics. 38:456–465, 2017. © 2017 Wiley Periodicals, Inc.
Convergent mechanisms favor fast amyloid formation in two lambda 6a Ig light chain mutants
Authors: Valdés‐García Gilberto , Millán-Pacheco César , Pastor Nina
Published: May 2017

Extracellular deposition as amyloids of immunoglobulin light chains causes light chain amyloidosis. Among the light chain families, lambda 6a is one of the most frequent in light chain amyloidosis patients. Its germline protein, 6aJL2, and point mutants, R24G and P7S, are good models to study fibrillogenesis, because their stability and fibril formation characteristics have been described. Both mutations make the germline protein unstable and speed up its ability to aggregate. To date, there is no molecular mechanism that explains how these differences in amyloidogenesis can arise from a single mutation. To look into the structural and dynamical differences in the native state of these proteins, we carried out molecular dynamics simulations at room temperature. Despite the structural similarity of the germline protein and the mutants, we found differences in their dynamical signatures that explain the mutants’ increased tendency to form amyloids. The contact network alterations caused by the mutations, though different, converge in affecting two anti‐aggregation motifs present in light chain variable domains, suggesting a different starting point for aggregation in lambda chains compared to kappa chains.
Serious Offenders: Using Evidence to Predict and Manage the Risk
Authors: Pearson Dominic A.S. , McDougall Cynthia
Published: May 2017

In response to the risk of serious further offences, an evidence‐based approach is needed in risk management. A recent joint prison–probation inspection of the management of life sentence prisoners in six U.K. prisons found that the quality of assessment and plans to manage risk of harm to others was insufficient, with too much focus on the offender's verbal account. The present paper discusses observations of regular prisoner behaviour as the basis for predictions, and summarizes results of an evaluation of this methodology based on a sample of high‐risk category prisoners released into the community. Prison behaviour has not traditionally been seen as a valid risk marker for violent recidivism, which may be because typically only conspicuous high‐level behaviours are considered by risk management panels. Our research suggests that we are neglecting a valuable source of information on risk by failing to observe on‐going and consistent pre‐release behaviour. Copyright © 2017 John Wiley & Sons, Ltd.
Methods of fixation of intraocular lenses according to the anatomical structures in trauma eyes
Authors: Fiorentzis Miltiadis , Viestenz Anja , Heichel Jens , Seitz Berthold , Hammer Thomas , Viestenz Arne
Published: May 2017

Ocular trauma can lead to severe visual impairment and morbidity, depending on the anatomical structures affected. The main causes of ocular trauma include foreign bodies, impact by an object, falls, and chemicals. Most ocular traumas occur in children or young male adults. A meticulous slit lamp examination is crucial for assessing all anatomical structures. Trauma to the crystalline lens can result in dislocation, an intralenticular foreign body, cataract, fragmentation, and capsular breach. An intraocular lens (IOL) can endure subluxation or luxation under the conjunctiva, into the anterior chamber or the vitreous, or can be extruded. The surgical approach depends on the condition and morphology of the lens and the anatomical structures surrounding it. If there is capsular bag support, a secondary IOL can be placed in the sulcus using remnants of the damaged capsule. If there is no capsular bag support, a secondary IOL can be fixated to the anterior chamber angle, to the iris, or to the sclera. A detailed history of injury cannot always be obtained in trauma settings. Proper education, supervision, and certified safety eye protectors could prevent up to 90% of ocular injuries. Lens trauma can be treated with various surgical procedures and fixation techniques, which nevertheless require advanced surgical skills owing to the fine anatomical structure of the anterior segment. A careful surgical strategy should be established for a globe reconstruction after trauma with secondary lens implantation. Clin. Anat. 31:6–15, 2018. © 2017 Wiley Periodicals, Inc.
Feasibility assessment of shear wave elastography to lumbar back muscles
Authors: CREZE MAUD , NYANGOH TIMOH KRYSTEL , GAGEY OLIVIER , ROCHER LAURENCE , BELLIN MARIE‐FRANCE , SOUBEYRAND MARC
Published: May 2017

Low back pain is often associated with tensional changes in the paraspinal muscles detected by palpatory procedures. Shear wave elastography (SWE), recently introduced, allows the stiffness of muscles to be assessed noninvasively. The aim of this work was to study the feasibility of using SWE on the three main lumbar back muscles (multifidus, longissimus, and iliocostalis) in vivo after analyzing their muscular architecture ex vivo. We determined the orientation of fibers in the multifidus, longissimus, and iliocotalis muscles in seven fresh cadavers using gross anatomy and B‐Mode ultrasound imaging. We then quantified the stiffness of these three muscles at the L3 level ex vivo and in 16 healthy young adults. Little pennation was observed in the longissimus and iliocostalis, in which the direction of fibers was almost parallel to the line of spinous processes. The multifidus appeared as a multiceps and multipennate muscle. Given the random layering of millimetric fascicles, tendons, and fatty spaces, the multifidus had multiple fiber orientations. Muscular fascicles and fibers were oriented from 9° to 22° to the line of spinous processes. The shear moduli related to stiffness were 6.9 ± 2.7 kPa for the longissimus, 4.9 ± 1.4 kPa for the iliocostalis, and 5.4 ± 1.6 kPa for the multifidus. SWE is a feasible method for quantifying the stiffness of the lumbar back muscles. Clin. Anat. 30:774–780, 2017. © 2017Wiley Periodicals, Inc.
Stories that move them: Changing children's behaviour toward diverse peers
Authors: McKeown Shelley , Williams Amanda , Pauker Kristin
Published: May 2017

Globally, our social worlds are becoming increasingly racially and ethnically diverse. Despite this, little attention has been given to how children negotiate this diversity. In this study, we examine whether a value‐in‐diversity storybook intervention encourages young children to engage in intergroup contact with racially diverse peers. The lunchroom seating behaviour of 4‐ to 6‐year olds attending 3 racially diverse primary schools was recorded at 3 different points during a 1‐week period. Seating behaviour was coded based on the race of the children, and levels of segregation were calculated. Before hearing the story, we observed racial self‐segregation; the children were more likely to sit with same‐race peers. However, immediately following the story, the children were no longer significantly racially segregated. This effect was not maintained; up to 48 hr later, the children again showed evidence of racial self‐segregation. Our findings suggest that exposure to racially diverse peers alone is not sufficient for promoting intergroup contact. We argue that it is vital to develop sustainable teacher‐led interventions if we are to harness the potential of diverse school settings for bolstering intergroup relations.
From tolerance to understanding: Exploring the development of intercultural competence in multiethnic contexts from early to late adolescence
Authors: Schwarzenthal Miriam , Juang Linda P. , Schachner Maja K. , van de Vijver Fons J.R. , Handrick Anna
Published: May 2017

We investigated intercultural competence among immigrant and non‐immigrant background adolescents in multiethnic schools in relation to intercultural contact, age, and ethnic identity exploration. The sample included 631 adolescents in Germany (49.4% of immigrant background, 48.2% female), aged 11 to 18 years (Mage = 13.69 years, SDage = 1.83). Intercultural competence was measured using a self‐report questionnaire and situational judgment tests capturing the adolescents' interpretation of and reaction to intercultural conflicts. Intercultural contacts and ethnic identity exploration were measured using self‐report questionnaires. Results showed that among immigrant and non‐immigrant background adolescents, intercultural contact and ethnic identity exploration were positively related to different aspects of intercultural competence. As predicted, self‐reported intercultural competence was unrelated to age in both groups, whereas this competence, as measured by the situational judgment tests, increased with age. Thus, learning about others (e.g., by engaging in intercultural contact) and learning about yourself (e.g., by exploring your own ethnic background) are both important for developing pivotal intercultural skills.
Passive Membrane Penetration of the Serotonin Precursor 5‐Hydroxytryptophan is Controlled by Its Zwitterion
Authors: Mazák Károly , Noszál Béla
Published: May 2017

Species‐specific partition coefficients in the octanol/water system were determined for the neurotransmitter serotonin (5‐HT) and its precursor 5‐hydroxytryptophan (5‐HTP). The pH‐independent partition coefficients (p) of the individual microspecies were determined by combination of experimentally measured distribution constants and a custom‐tailored evaluation method, using highly similar auxiliary compounds. Experimental microscopic partition coefficients for triprotic molecules have only been reported before for thyroxine and its derivatives. The parabolic pH‐distribution profile of 5‐HT shows the dominance of the lipophilic non‐charged microspecies, with a log p of 0.66. However, the most lipophilic non‐charged form of 5‐HTP, with a log p of 0.31, has no significant contribution to the distribution coefficient at any pH value. Instead, the less lipophilic zwitterionic protonation isomer dominates the distribution in the pH range 2.10 – 11.11. Although the non‐charged microspecies of 5‐HTP is 151 times more lipophilic than its zwitterionic protonation isomer, the overwhelming dominance of the zwitterionic form ensures that its contribution to the overall lipophilicity exceeds 1320 times that of the non‐charged one. This fact is another counter‐example of the widespread belief that passive diffusion into lipophilic media is predominated by the non‐charged species. The lipophilicity profile of 5‐HT and 5‐HTP is depicted in terms of species‐specific lipophilicities.
Quantitative Assessment of Sialo‐Glycoproteins and N‐Glycans during Cardiomyogenic Differentiation of Human Induced Pluripotent Stem Cells
Authors: Konze Sarah A. , Cajic Samanta , Oberbeck Astrid , Hennig René , Pich Andreas , Rapp Erdmann , Buettner Falk F. R.
Published: May 2017

Human induced pluripotent stem‐cell‐derived cardiomyocytes (hiPSC CMs) may be used in regenerative medicine for individualized tissue transplants in the future. For application in patients, the generated CMs have to be highly pure and well characterized. In order to overcome the prevalent scarcity of CM‐specific markers, we quantitatively assessed cell‐surface‐exposed sialo‐glycoproteins and N‐glycans of hiPSCs, CM progenitors, and CMs. Applying a combination of metabolic labeling and specific sialo‐glycoprotein capture, we could highly enrich and quantify membrane proteins during cardiomyogenic differentiation. Among them we identified a number of novel, putative biomarkers for hiPSC CMs. Analysis of the N‐glycome by capillary gel electrophoresis revealed three novel structures comprising β1,3‐linked galactose, α2,6‐linked sialic acid and complex fucosylation; these were highly specific for hiPSCs. Bisecting GlcNAc structures strongly increased during differentiation, and we propose that they are characteristic of early, immature CMs.
Feature selection based on graph Laplacian by using compounds with known and unknown activities
Authors: Sheikhpour Razieh , Sarram Mehdi Agha , Gharaghani Sajjad , Chahooki Mohammad Ali Zare
Published: May 2017

A semisupervised feature selection method based on graph Laplacian (S2FSGL) was proposed for quantitative structure‐activity relationship (QSAR) models, which uses an ℓ2,1‐norm and compounds with both known and unknown activities. In the proposed S2FSGL method, 2 graphs Gunsup and Gsup are constructed. It uses the label information of compounds with known activities and the local structure of compounds with known and unknown activities to select the most important descriptors. The weight matrix of graph Gunsup models the local structure of the compounds with known and unknown activities. The S2FSGL method uses the ℓ2,1‐norm to consider the correlation between different descriptors when conducting descriptor selection. The performance of the proposed S2FSGL coupled with a kernel smoother model was evaluated using 2 QSAR data sets and compared with the performance of other feature selection methods. For the evaluation of the performance of QSAR models and selected descriptors, several different training and test sets were produced for each data set. The comparison between the statistical parameters of QSAR models built based on the semisupervised feature selection method and those obtained by other feature selection methods revealed the superiority of the proposed S2FSGL in selecting the most relevant descriptors. The results showed that the use of compounds with unknown activities beside compounds with known activities can be helpful in selecting the relevant descriptors of QSAR models.
Solid‐State Gas Adsorption Studies with Discrete Palladium(II) [Pd2(L)4]4+ Cages
Authors: Preston Dan , White Keith F. , Lewis James E. M. , Vasdev Roan A. S. , Abrahams Brendan F. , Crowley James D.
Published: May 2017

The need for effective CO2 capture systems remains high, and due to their tunability, metallosupramolecular architectures are an attractive option for gas sorption. While the use of extended metal organic frameworks for gas adsorption has been extensively explored, the exploitation of discrete metallocage architectures to bind gases remains in its infancy. Herein the solid state gas adsorption properties of a series of [Pd2(L)4]4+ lantern shaped coordination cages (L = variants of 2,6‐bis(pyridin‐3‐ylethynyl)pyridine), which had solvent accessible internal cavities suitable for gas binding, have been investigated. The cages showed little interaction with dinitrogen gas but were able to take up CO2. The best performing cage reversibly sorbed 1.4 mol CO2 per mol cage at 298 K, and 2.3 mol CO2 per mol cage at 258 K (1 bar). The enthalpy of binding was calculated to be 25–35 kJ mol−1, across the number of equivalents bound, while DFT calculations on the CO2 binding in the cage gave ΔE for the cage–CO2 interaction of 23–28 kJ mol−1, across the same range. DFT modelling suggested that the binding mode is a hydrogen bond between the carbonyl oxygen of CO2 and the internally directed hydrogen atoms of the cage.
Room‐Temperature Oligomeric Discotic Nematic Liquid Crystals over a Wide Temperature Range: Structure–Property Relationships
Authors: Gupta Monika , Gupta Santosh Prasad , Mohapatra Subhransu Sekhar , Dhara Surajit , Pal Santanu Kumar
Published: May 2017

The design and synthesis of three room‐temperature discotic nematic (ND) liquid crystals (LCs) is presented. The LC consists of an azobenzene core attached to which are four pentaalkynylbenzene (PA) units through flexible alkyl spacers. The presence of a short azo linking group provides more disorder in the system, thereby reducing the packing efficiency among the PA units and resulting into the formation of a room‐temperature ND phase over a wide temperature range. Dielectric constant and birefringence studies were performed to gain further insights into the physical properties of the mesophase.
Confining Functional Nanoparticles into Colloidal Imine‐Based COF Spheres by a Sequential Encapsulation–Crystallization Method
Authors: Rodríguez‐San‐Miguel David , Yazdi Amirali , Guillerm Vincent , Pérez‐Carvajal Javier , Puntes Víctor , Maspoch Daniel , Zamora Félix
Published: May 2017

Here, a two‐step method is reported that enables imparting new functionalities to covalent organic frameworks (COFs) by nanoparticle confinement. The direct reaction between 1,3,5‐tris(4‐aminophenyl)benzene and 1,3,5‐benzenetricarbaldehyde in the presence of a variety of metallic/metal‐oxide nanoparticles resulted in embedding of the nanoparticles in amorphous and non‐porous imine‐linked polymer organic spheres (NP@a‐1). Post‐treatment reactions of NP@a‐1 with acetic acid under reflux led to crystalline and porous imine‐based COF‐hybrid spheres (NP@c‐1). Interestingly, Au@c‐1 and Pd@c‐1 were found to be catalytically active.
Single cell transcriptome profiling of developing chick retinal cells
Authors: Laboissonniere Lauren A. , Martin Gregory M. , Goetz Jillian J. , Bi Ran , Pope Brock , Weinand Kallie , Ellson Laura , Fru Diane , Lee Miranda , Wester Andrea K. , Liu Peng , Trimarchi Jeffrey M.
Published: May 2017

The vertebrate retina is a specialized photosensitive tissue comprised of six neuronal and one glial cell types, each of which develops in prescribed proportions at overlapping timepoints from a common progenitor pool. While each of these cells has a specific function contributing to proper vision in the mature animal, their differential representation in the retina as well as the presence of distinctive cellular subtypes makes identifying the transcriptomic signatures that lead to each retinal cell's fate determination and development challenging. We have analyzed transcriptomes from individual cells isolated from the chick retina throughout retinogenesis. While we focused our efforts on the retinal ganglion cells, our transcriptomes of developing chick cells also contained representation from multiple retinal cell types, including photoreceptors and interneurons at different stages of development. Most interesting was the identification of transcriptomes from individual mixed lineage progenitor cells in the chick as these cells offer a window into the cell fate decision‐making process. Taken together, these data sets will enable us to uncover the most critical genes acting in the steps of cell fate determination and early differentiation of various retinal cell types.
Mouse Fgf8‐Cre‐LacZ lineage analysis defines the territory of the postnatal mammalian isthmus
Authors: Watson Charles , Shimogori Tomomi , Puelles Luis
Published: May 2017

The isthmus is recognized as the most rostral segment of the hindbrain in non‐mammalian vertebrates. In mammalian embryos, transient Fgf8 expression defines the developing isthmic region, lying between the midbrain and the first rhombomere, but there has been uncertainty about the existence of a distinct isthmic segment in postnatal mammals. We attempted to find if the region of early embryonic Fgf8 expression (which is considered to involve the entire extent of the prospective isthmus initially) might help to identify the boundaries of the isthmus in postnatal animals. By creating an Fgf8‐Cre‐LacZ lineage in mice, we were able to show that Fgf8‐Cre reporter expression in postnatal mice is present in the same nuclei that characterize the isthmic region in birds. The ‘signature’ isthmic structures in birds include the trochlear nucleus, the dorsal raphe nucleus, the microcellular tegmental nuclei, the pedunculotegmental nucleus, the vermis of the cerebellum, rostral parts of the parabrachial complex and locus coeruleus, and the caudal parts of the substantia nigra and VTA. We found that all of these structures were labeled with the Fgf8‐Cre reporter in the mouse brain, and we conclude that the isthmus is a distinct segment of the mammalian brain lying caudal to the midbrain and rostral to rhombomere 1 of the hindbrain.
A flexible I/O arbitration framework for netCDF‐based big data processing workflows on high‐end supercomputers
Authors: Liao Jianwei , Gerofi Balazs , Lien Guo‐Yuan , Miyoshi Takemasa , Nishizawa Seiya , Tomita Hirofumi , Liao Wei‐Keng , Choudhary Alok , Ishikawa Yutaka
Published: May 2017

On the verge of the convergence between high‐performance computing and Big Data processing, it has become increasingly prevalent to deploy large‐scale data analytics workloads on high‐end supercomputers. Such applications often come in the form of complex workflows with various different components, assimilating data from scientific simulations as well as from measurements streamed from sensor networks, such as radars and satellites. For example, as part of the Flagship 2020 (post‐K) supercomputer project of Japan, RIKEN is investigating the feasibility of a highly accurate weather forecasting system that would provide a real‐time outlook for severe guerrilla rainstorms. One of the main performance bottlenecks of this application is the lack of efficient communication among workflow components, which currently takes place over the parallel file system.In this paper, we present an initial study of a direct communication framework designed for complex workflows that eliminates unnecessary file I/O among components. Specifically, we propose an I/O arbitration layer that provides direct parallel data transfer (both synchronous and asynchronous) among job components that rely on the netCDF interface for performing I/O operations. Our solution requires only minimal modifications to application code. Moreover, we propose a configuration file–based approach that allows users to specify the desired data transfer pattern among workflow components, offering a general solution for different application contexts. We present a preliminary evaluation of the proposed framework on the K Computer (running on up to 4800 compute nodes) using RIKEN's experimental weather forecasting workflow as a case study.
CNN‐based malicious user detection in social networks
Authors: Hong Taekeun , Choi Chang , Shin Juhyun
Published: May 2017

Following the advances in various smart devices, there are increasing numbers of users of social network services (SNS), which allows communication and information sharing in real time without limitations on distance or space. Although personal information leakage can occur through SNS, where an individual's personal details or online activities are leaked, and various financial crimes such as phishing and smishing are also possible, there are currently no countermeasures. Consequently, malicious activities are being conducted through messages toward the users who are in follow or friend relationships on SNS. Therefore, in this paper, we propose a method of assessing follow suggestions from users with less likelihood of committing malicious activities through an information‐driven follow suggestion based on a categorical classification of interests using both the images and text of user posts. We ensure the objectiveness of interest categories by defining these based on DMOZ, which is established by the Open Directory Project. The images and text are learnt using a convolutional neural network, which is one of the machine learning techniques developed with a biological inspiration, and the interests are classified into categories. Users with a large number of posts are defined as certified users, and a database of certified users is established. Users with similar interests are classified, and the similarity distances between certified users and users are measured, and a follow suggestion is generated to the certified user with the most similar interest. Using the method proposed in this paper to classify the interest categories of certified users and users, precisions of 80% and 79.8% were obtained, respectively, and the overall precision was 79.93%, indicating a good classification performance overall. It is expected that the method proposed in this paper can be used to provide follow suggestions of users with less likelihood of malicious activities based on the information posted by the user.
Blocking cost‐driven multicast scheduling in fat‐tree data center networks
Authors: Li Guozhi , Guo Songtao , Yang Yuanyuan
Published: May 2017

Multicast traffic scheduling in data center networks can not only improve network efficiency but also save network resources. However, the existing multicast scheduling algorithms cannot appropriately schedule flows to achieve traffic load balance so that the network may occur heavy blocking. This prevents the full utilization of high degree of link parallelism and causes unpredictable reduction of network performance. To address the problem, in this paper, we propose a blocking cost‐driven multicast scheduling algorithm by using optimization theory in fat‐tree data center networks. In particular, a model of multicast traffic subnetwork is established on the basis of the blocking probability of available paths at next time slot, which can reflect the blocking characteristics of multicast network and predict network state at next time slot. With the multicast blocking model, we derive the minimum blocking probability of multicast subnetworks, denoted as blocking cost. In addition, the algorithm can select the multicast subnetwork with minimum blocking cost to transfer multicast flows. Time complexity analysis and simulation results demonstrate the effectiveness and efficiency of our proposed multicast scheduling algorithm for different network traffic intensities.
Energy‐efficient adaptive virtual machine migration mechanism for private Clouds
Authors: Sohrabi Sahar , Yang Yun , Moser Irene , Aleti Aldeida
Published: May 2017

Private Cloud provides Cloud services with its relatively limited resources compared to public Clouds. Resources in private Clouds should be used energy efficiently. The resource utilization is determined by the assignment of virtual machines (VMs) to hosts. Because of the frequent changes in the resource requests on VMs, the system might become imbalanced, some hosts are overloaded/underloaded. Virtual machine migration is a solution to ease the imbalance problem. Virtual machine migration includes the selection of a VM for migration and decision upon where it should be taken to (mapped). In this work, VM selection and VM mapping are integrated and aimed to ease the imbalance problem for energy efficiency. Moreover, selection and mapping have become adaptive to ease imbalance, while optimizing energy consumption and adaptively responding to changes in the system. Our proposed adaptive mechanism applies Bayesian inference to estimate the likelihood of a VM migration decision, both VM selection for migration and VM mapping, optimizing energy consumption. The proposed mechanism is evaluated on CloudSim using PlanetLab workload on a heterogeneous Cloud. It is demonstrated to reduce energy consumption significantly, (on average) by 116%, while its total execution time is also, (on average) 5.39 times, shorter than the competing state‐of‐the‐art policies.
Analysis of Human Papillomavirus Genome Replication Using Two‐ and Three‐Dimensional Agarose Gel Electrophoresis
Authors: Henno Liisi , Tombak Eva‐Maria , Geimanen Jelizaveta , Orav Marit , Ustav Ene , Ustav Mart
Published: May 2017

This unit includes the necessary information to conduct neutral/neutral and neutral/alkaline two‐dimensional and neutral/neutral/alkaline three‐dimensional agarose gel electrophoresis. The methodology has been optimized over the years to gain a better outcome from the hard‐to‐interpret signals of human papilloma virus replication intermediates obtained from two‐ and three‐dimensional agarose gels. Examples of typical results and interpretation of replication intermediate patterns are included, and the outcomes of multiple‐dimension assays are assessed using previously published experimental data. © 2017 by John Wiley & Sons, Inc.