bluuebunny/crossref_metadata_2025_split huggingface dataset:
Long‐Range Corrected DFT Calculations of First Hyperpolarizabilities and Excitation Energies of Metal Alkynyl Complexes
Authors: Kodikara Mahesh S. , Stranger Rob , Humphrey Mark G. 
Published: March 2018

AbstractThe performance of the CAM‐B3LYP, ωB97X and LC‐BLYP long‐range corrected density functional theory methods in the calculation of molecular first hyperpolarizabilities (β) and low‐lying charge transfer (CT) excitation energies of the metal alkynyl complexes M(C≡C‐4‐C6H4‐1‐NO2)(κ2‐dppe)(η5‐C5H5) [M=Fe (1), Ru (2), Os (3)] and trans‐[Ru{C≡C‐(1,4‐C6H4C≡C)n‐4‐C6H4‐1‐NO2}Cl(κ2‐dppm)2] [n=0 (4), 1 (5), 2 (6)] was assessed. The BLYP, B3LYP and PBE0 standard exchange‐correlation functionals and the Hartree‐Fock method were also examined. The BLYP functional was shown to perform poorly in the calculation of β and low‐energy CT transitions. The hybrid functionals (B3LYP and PBE0) showed significant improvement over the pure functional BLYP, but overestimated the hyperpolarizability ratios and the wavelengths of the lowest energy metal‐to‐ligand CT transitions for 5 and 6. The effect of long‐range corrections is noteworthy, particularly for the larger complexes, improving the calculation of β ratios for 4–6. However, CAM‐B3LYP, ωB97X, and LC‐BLYP considerably overestimated the low‐lying CT energies. PBE0 was found to give the best transition energy match for 4. The influence of the phenylene ring orientation in the alkynyl ligand on the calculated properties is substantial, particularly for the larger complexes. For these types of calculations, a basis set with diffuse functions (at least 6‐31+G(d)) for the heavy elements is recommended.
Low hair cortisol concentration and emerging attention‐deficit/hyperactivity symptoms in preschool age
Authors: Schloß Susan , Ruhl Isabelle , Müller Viola , Becker Katja , Skoluda Nadine , Nater Urs M. , Pauli‐Pott Ursula 
Published: March 2018

AbstractPrevious research demonstrated hypoactivity of the HPA axis in children with attention‐deficit/hyperactivity disorder (ADHD) or externalizing symptoms. We analyzed the predictive association between the long‐term HPA axis activity and increasing symptoms of ADHD in the preschool period. The sample consisted of n = 125 4‐year‐old children and their families (including n = 64 children with elevated ADHD symptoms). ADHD symptoms were assessed by a structured clinical interview with the mother and by parent‐ and teacher‐report questionnaires. The long‐term HPA axis activity was assessed by the hair cortisol concentration (HCC) (over a 3‐month period). After controlling for potential confounders, low HCC predicted an increase in ADHD symptoms between the age of 4 and 5 years. Exploration of gender effects revealed that cross‐sectional and predictive associations were significant in boys but not in girls. Low HCC might thus be regarded as an early marker of a possibly gender‐related developmental pathway to ADHD.
Unexpected involvement of IL‐13 signalling via a STAT6 independent mechanism during murine IgG2a development following viral vaccination
Authors: Hamid Megat Abd , Jackson Ronald James , Roy Sreeja , Khanna Mayank , Ranasinghe Charani 
Published: March 2018

AbstractIn this study, recombinant pox viral vaccination was shown to induce highly elevated IgG2a and low IgG1 antibody expression in mice lacking IL‐4 or STAT6, whilst IL‐13−/− mice exhibited elevated IgG1, but very low IgG2a. These findings revealed that IL‐13 and IL‐4 differentially regulated antibody development. To understand this further, when STAT6−/− mice were given a vaccine co‐expressing IL‐13Rα2 that temporarily sequestered IL‐13, significantly reduced IgG2a expression, was detected. These findings for the first time demonstrated that IL‐13 regulated IgG2a differentiation utilising an alternative IL‐13R signalling pathway independent of STAT6 (IL‐13Rα2 pathway). This was further corroborated by the (i) elevated IL‐13Rα2 expression detected on STAT6−/− lung MHCII+ CD11c+ cells 24 h post IL‐13 inhibitor vaccination and ii) significant up‐regulation of IL‐13Rα2 expression on spleen and lung derived MHCII+CD11c+ following inhibition of STAT6 signalling in vitro, or vaccination with IL‐4R/STAT6 antagonist in vivo. When T follicular helper (Tfh) cells which regulate antibody differentiation were assessed post vaccination, although no difference in IL‐4 expression was observed, greatly reduced IFN‐γ expression was detected in IL‐13−/− and STAT6−/− mice compared to wild‐type. These findings support the notion that the balance of IL‐13 level at the vaccination site can differentially regulate T and B‐cell immune outcomes.
Determination of phenolic compounds in ancient and modern durum wheat genotypes
Authors: Di Loreto Alessandro , Bosi Sara , Montero Lidia , Bregola Valeria , Marotti Ilaria , Sferrazza Rocco Enrico , Dinelli Giovanni , Herrero Miguel , Cifuentes Alejandro 
Published: March 2018

AbstractDue to its significant amount of antioxidants, durum wheat (Triticum turgidum ssp. durum) could potentially contribute to the protection against a number of chronic diseases, such as diabetes, cardiovascular disease, and cancer. The increasing interest toward healthy food among both consumers and scientists has moved the focus toward the phytochemical content of whole wheat grains. The aim of this study was to identify the phytochemical composition of 22 cultivars belonging to old and modern durum wheat genotypes, including antioxidant capacity (DPPH and FRAP tests). In addition, five phenolic acids involved in the vanillin biosynthesis pathway and in the defence mechanism of plants were screened using UHPLC‐MS/MS. Remarkable quantitative differences in the amount of the five phenolic acids analysed (p < 0.05) were detected among the wheat genotypes investigated. Results showed that among the investigated phenolic compounds, trans‐ferulic acid was the most abundant, ranging from 13.28 to 324.69 μg/g; all the other identified compounds were present at lower concentrations. Moreover, significant differences on the antioxidant activity were observed. Collected data suggested possible differences between biosynthetic pathway of secondary metabolites among durum wheat genotypes.
Quinine‐modified polymer monolithic column with reversed‐phase /strong anion‐exchange mixed‐mode for pressurized capillary electrochromatography
Authors: Wang Jiabin , Ding Changying , Xiao Jianhua , Jia Wenchao , Chen Yongxuan , Lin Xucong , Xie Zenghong 
Published: March 2018

AbstractVia the facile ring‐opening reaction of epoxy groups with quinine, a novel polymer monolith with quaternary ammonium for reversed‐phase/strong anion‐exchange mixed‐mode has been fabricated for pressurized capillary electrochromatography (pCEC). Optimization on the preparation of quinine‐modified monoliths has been investigated, and characteristics including morphology, permeability, mechanical stability, reproducibility, and column performance have been also studied. Active quaternary ammonium groups were conveniently produced to generate cationic action sites and stable anodic electroosmotic flow. Multiple interactions including reversed‐phase, strong anion‐exchange, electrostatic repulsion and π–π stacking interactions were obtained. Satisfactory separation capability of various analytes such as alkylbenzenes, polycyclic aromatic hydrocarbons, benzoic acid and its homologs, and β2‐receptor excitants has been achieved. Applied to the real sample, the good resolution of three alkaloids in Corydalis yanhusuo were achieved by pCEC with the quinine‐modified monolith. The results light a potential access to facilely fabricating quaternary ammonium‐functionalized polymer monolith with multiple interactions for efficient electrochromatography profiling of various compounds.
Method to characterize the fire behavior of materials assemblies
Authors: Vincent C. , Ferry L. , Longuet C. , Aprin L. , Rambaud G. 
Published: March 2018

SummaryThe fire behavior of various large samples polymers assemblies is an under‐researched topic. In fire risk assessment, the resultant heat release rate of burning different combustibles has to be known. To highlight interactions between components, 2 types of configurations were tested: juxtaposed and layered materials, using a specific radiant panel setup. For juxtaposed assemblies, results indicated that the more flammable component acted as an accelerator for the global combustion kinetics. For layered assemblies, 2 main phenomena were evidenced: the front material acted as a shield delaying the combustion of the backside material and the presence of a backside material induced a thermal thickening that slowed down the combustion of the front material. The experimental burning behaviors of the assembly were compared with a simulated one calculated from the superposition principle. This method was described by introducing a time offset and/or a slowdown factor in the model, confirmed with the use of different assemblies.
Morphometric analysis, bedload sediments, and weathering intensity in the Khurar River Basin, central India
Authors: Kanhaiya S. , Singh B. P. , Singh S. , Mittal Preeti , Srivastava V. K. 
Published: March 2018

The present study is an attempt to investigate the regional topography and drainage dynamics of the Khurar River, central India, along with the textural, mineralogical, and geochemical behaviour of the bedload sediments. The morphometric analysis was carried out using SRTM data with the help of ArcGIS 10 software. The area of the basin is 309.57 km2 with its perimeter 83.24 km and maximum length 32.06 km. Drainage patterns are dendritic to subdendritic with stream orders ranging from first to third order. Drainage density is 0.34 per km2, while the bifurcation ratio is 4.5 for the river. The Khurar River Basin is an elongated basin of small size showing ENE‐WSW trend analogous to the Son lineament. This basin might have originated during the Quaternary Period as a result of major tectonic activities in the region. The textural analysis indicates that the samples are bimodal to polymodal in nature ranging from very coarse to coarse grained and poorly to moderately well sorted in all the geomorphic units. The skewness value suggests coarse to fine‐skewed values, while kurtosis value shows platykurtic to very leptokurtic nature of the sediments. The quartz, microcline, and albite are the chief minerals in the sediment samples with negligible variation from source to confluence of the river. The major oxide geochemistry of the sediments indicate that the dominant oxide is SiO2 followed by Al2O3 and other oxides that suggests felsic‐dominated source for the sediments. The chemical index of alteration (CIA), plagioclase index of alteration (PIA), chemical index of weathering (CIW), weathering index of Parker (WIP), Vogt S. residual index (V), Ruxton ratio (R), and silica‐titania index (STI) reveal moderate weathering conditions and immature nature of the sediments in the basin. These suggest that the sediments experienced a moderate amount of weathering in the river catchment under subhumid climatic conditions.
Anterior insula hyperactivation in ADHD when faced with distracting negative stimuli
Authors: Vetter Nora C. , Buse Judith , Backhausen Lea L. , Rubia Katya , Smolka Michael N. , Roessner Veit 
Published: March 2018

AbstractPatients with attention deficit hyperactivity disorder (ADHD) suffer from poor emotion regulation that might arise from problems in the distribution of attentional resources when confronted with emotional distractors. Previous studies investigating the neurocognitive basis of these problems remain inconclusive. Moreover, most of these studies did not exclude participants with comorbidity, particularly of conduct or oppositional defiant disorder. The aim of this study was to assess alterations in fronto‐limbic activation in ADHD adolescents specifically during negative distractors in an emotional attention task. For this purpose, we used functional magnetic resonance imaging to assess 25 boys with noncomorbid ADHD and 25 typically developing (TD) boys while they performed an emotional attention task with positive, negative, and neutral emotional distractors. Boys with ADHD had increased activation relative to TD boys specifically during the negative valenced stimuli in an emotional processing network comprising left anterior insula reaching into the inferior frontal gyrus. The findings suggest altered salience processing in ADHD of negative valenced emotional stimuli that may lead to higher distractibility in ADHD specifically when faced with negative emotional distractors.
Effects of a novel neck balance system on neuromuscular fatigue of neck muscles during repeated flexions and extensions
Authors: Quinzi Federico , Giombini Arrigo , Pigozzi Fabio , Macaluso Andrea 
Published: March 2018

AbstractThis study aimed at investigating the effects of a novel neck balance system (NBS), which is a baseball cap with counterweights in the occipital part, on neuromuscular fatigue of neck muscles during and after a full‐range repeated neck flexion‐extension task. Surface electromyography (sEMG) of sternocleidomastoid (SCM) and semispinalis capitis (SC) muscles was recorded in 15 healthy individuals during full‐range flexion‐extension movements of the neck lasting 5 min at a fixed pace (1 Hz), with or without NBS. Maximal isometric force and sEMG were recorded before and after the fatiguing task. During the fatiguing task, the SC muscle showed a higher decline in amplitude of sEMG with NBS than without NBS, while no differences in the SCM muscle emerged between the two conditions. Maximal isometric force of both neck flexor and extensor muscles decreased significantly after the fatiguing task, both with NBS (p < .05) and without NBS (p < .05), with no differences between the two conditions. In conclusion, adopting the NBS promotes an increase of the activation of neck extensor muscles, possibly leading to earlier decline of the neuromuscular performance and to diminished ability to actively stabilize neck structures. For these reasons, the adoption of the NBS during dynamic, fatiguing contractions may not be appropriate.
Increased serum levels of high mobility group protein B1 and calprotectin in pre‐eclampsia
Authors: Li Jinfeng , Huang Lifeng , Wang Shuzhen , Zhang Zhenyu 
Published: March 2018

AbstractObjectiveTo determine whether women with pre‐eclampsia have serum levels of biomarkers indicative of an elevated systemic inflammatory response.MethodThe present cross‐sectional study was conducted among pregnant women either with pre‐eclampsia or without pre‐eclampsia who were recruited at a single Chinese hospital between August 1, 2016, and April 30, 2017. Eligible women had no history of acute or chronic inflammation. Serum concentrations of high mobility group protein B1 (HMG‐1), calprotectin, and Toll‐like receptor 4 (TLR4) were measured and compared.ResultsThere were 55 patients included (25 with pre‐eclampsia and 30 without). The mean serum concentration of calprotectin was 2656.76 ± 1724.56 μg/L in the pre‐eclampsia group versus 1877.33 ± 905.69 μg/L in the control group (P=0.036). Among patients with pre‐eclampsia, elevated calprotectin levels were positively associated with the duration of hypertension in pregnancy (P=0.031) and were negatively associated with pregnancy duration at delivery (P=0.035). The mean serum concentration of HMG‐1 was 72.48 ± 27.57 μg/L in the pre‐eclampsia group versus 57.57 ± 20.07 μg/L in the control group (P=0.017). The mean serum concentration of TLR4 was 22.83 ± 8.46 μg/L in the pre‐eclampsia group versus 18.83 ± 6.79 μg/L in the control group (P=0.057).ConclusionElevated levels of HMG‐1 and calprotectin could reflect an excessive systemic inflammatory response in pre‐eclampsia.
Simultaneous release of melatonin and methylprednisolone from an injectable in situ self‐crosslinked hydrogel/microparticle system for cartilage tissue engineering
Authors: Naghizadeh Ziba , Karkhaneh Akbar , Khojasteh Arash 
Published: March 2018

AbstractRecently, injectable hydrogel/microparticle systems have so considered for tissue engineering and regenerative medicine. In this study, we produced an injectable in situ self‐crosslinked hydrogel/microparticle system for simultaneous dual drug delivery. First, melatonin conjugated chitosan microparticle loaded with methylprednisolone (MCC‐MP) microparticle was fabricated by the covalent linkage of melatonin to chitosan by N‐hydroxysuccinimide (NHS)1‐Ethyl‐3‐(3‐dimethylamino propyl)‐carbodiimide (EDC) followed by an ionic gelation of MCC and MP using tripolyphosphate (TPP). Second, the hydrogel was prepared by the connection between the aldehyde group of alginate oxide (AD) and the amine group belonging to carboxymethyl chitosan (CMC) via Schiff base reaction. Finally, microparticle was incorporated into the AD‐CMC hydrogel to produce a hydrogel/microparticle system. Hydrogel/microparticle was assessed by many techniques including microscopy, spectroscopy, particle size measurements, mechanical analysis, injectability, rheological analyses to ascertain hydrogel/microparticle properties. The biological assays of mesenchymal stem cells (MSCs) culture, 3‐(4,5‐Dimethylthiazol‐2‐yl)‐2, 5‐diphenyltetrazolium bromide (MTT), acridine orange/propidium iodide (AO/PI), and 4, 6‐diamidino‐2‐phenylindole (DAPI) to assess cell viability and dimethylmethylene blue (DMMB) to evaluate proteoglycan content were done. The release profiles of melatonin and MP showed acceptable release after 60 and 20 days, respectively. The hydrogel/microparticle system has the ability to sustain cells alive. A higher rate of proteoglycan content was observed in hydrogel/microparticle as compared with hydrogel. With appropriate biocompatibility and adequate properties, this system can be a proper alternative for cartilage tissue engineering. © 2018 Wiley Periodicals, Inc. J Biomed Mater Res Part A: 106A: 1932–1940, 2018.
A comparative study of the effect of submicron porous and smooth ultrafine‐grained Ti‐20Mo surfaces on osteoblast responses
Authors: Gui Na , Xu Wei , Abraham Amanda N. , Myers Damian E. , Mayes Edwin L. H. , Xia Kenong , Shukla Ravi , Qian Ma 
Published: March 2018

AbstractThe surface of an orthopaedic implant plays a crucial role in determining the adsorption of proteins and cell functions. A detailed comparative study has been made of thein vitroosteoblast responses to coarse‐grained (grain size: 500 μm), ultrafine‐grained (grain size: 100 nm), coarse‐porous (pore size: 350 nm), and fine‐porous (pore size: 155 nm) surfaces of Ti‐20Mo alloy. The purpose was to provide essential experimental data for future design of orthopaedic titanium implants for rapid osseointegration. Systematic original experimental data was produced for each type of surfaces in terms of surface wettability, cell morphology, adhesion, growth, and differentiation. Microscopic evidence was collected to reveal the detailed interplay between each characteristic surface with proteins or cells. Various new observations were discussed and compared with literature data. It was concluded that the coarse‐porous surfaces offered the optimum topographical environment for osteoblasts and that the combination of ultrafine grains and considerable grain boundary areas is not an effective way to enhance cell growth and osteogenic capacity. Moreover, pore features (size and depth) have a greater effect than smooth surfaces on cell growth and osteogenic capacity. It proves that cells can discern the difference in pore size in the range of 100–350 nm. © 2018 Wiley Periodicals, Inc. J Biomed Mater Res Part A: 106A: 2020–2033, 2018.
Immobilized lipase catalyzed synthesis of n‐amyl acetate: parameter optimization, heterogeneous kinetics, continuous flow operation and reactor modeling
Authors: Mathpati Ashwini C , Kalghatgi Saurabh G , Mathpati Channamallikarjun S , Bhanage Bhalchandra M 
Published: March 2018

AbstractBACKGROUNDThe work describes the synthesis of n‐amyl acetate from n‐amyl alcohol, a byproduct of the sugar industry. The synthesis was carried out using Burkholderia cepacia lipase immobilized on a hydrophobic polymer support containing hydroxypropyl methyl cellulose and polyvinyl alcohol. The reaction conditions were optimized and intrinsic kinetics were evaluated. An immobilized lipase‐coated film reactor was designed and evaluated for continuous flow synthesis. An attempt has been made to model the coated film reactor based on axial dispersion method.RESULTSThe reaction conditions were optimized using a central composite design‐based response surface method. The optimum conditions for a maximum conversion of 99.5% were an acyl donor : alcohol ratio of 2:1, temperature 50 °C and catalyst loading 40 mg in n‐hexane. The intrinsic kinetics of reaction were fitted using an order bi–bi model with alcohol inhibition. The continuous flow synthesis was carried out in a coated film reactor with residence times ranging from 12 min to 60 min with per pass conversions of 5.6% and 22%, respectively. The catalyst was successfully recycled for five cycles.CONCLUSIONThe activation energy of the reaction was found to be 15.48 kJ mol−1. The productivity from batch and continuous flow reactor were found to be 8.16 and 6.54 mmol g−1 h−1. © 2018 Society of Chemical Industry
Nonsterilized fermentative production of poly‐γ‐glutamic acid from cassava starch and corn steep powder by a thermophilic Bacillus subtilis
Authors: Zeng Wei , Chen Guiguang , Wu Yange , Dong Mengna , Zhang Bin , Liang Zhiqun 
Published: March 2018

AbstractBACKGROUNDPoly‐γ‐glutamic acid (γ‐PGA) is a homopolymer obtained by microbial fermentation, which has wide potential applications in many fields. However, costs of raw materials and the fermentation process are still a limiting factor in the commercial‐scale production of γ‐PGA. Thus, it is necessary to continue to optimize its production by developing a cost‐effective fermentation process.RESULTSBacillus subtilis GXC‐36 was proven to be able to produce γ‐PGA efficiently by nonsterilized fermentation. The yield of γ‐PGA reached 36.38 ± 0.81 g L−1 with a high productivity of 1.65 g L−1 h−1 by nonsterilized batch fermentation in a 10 L fermenter using glucose and yeast extract (YE) as carbon and nitrogen source. Furthermore, B. subtilis GXC‐36 could produce γ‐PGA efficiently using cassava starch (CS) and corn steep powder (CSP) instead of glucose and YE for γ‐PGA production, and the yield of γ‐PGA also reached 33.51 ± 0.72 g L−1 with productivity of 1.52 g L−1 h−1 in a 10 L fermenter. Fermentative benefits evaluation indicated that the fermentation cost of nonsterilized fermentation using CS and CSP was only 60.6% of sterilized fermentation using glucose and YE.CONCLUSIONThis study provides an economical and simple process for γ‐PGA production by nonsterilized fermentation with low‐cost raw materials. © 2018 Society of Chemical Industry
Fetal hydrometrocolpos and congenital imperforate hymen: Prenatal and postnatal imaging features
Authors: Garcia Rodriguez Raquel , Pérez González Julio , Garcia Delgado Raquel , Rodriguez Guedes Azahara , de Luis Alvarado María , Medina Castellano Margarita , Garcia Hernandez Jose Angel 
Published: March 2018

AbstractCongenital imperforate hymen is probably the most common obstructive anomaly of the female reproductive tract. The accumulation of fluid in the genital tract leads to a distended uterus and vagina, causing hydrometrocolpos. Prenatal diagnosis of fetal hydrometrocolpos is uncommon, with only 22 cases reported in the literature and only a few cases of prenatal imaging of this condition available to date. The main ultrasound finding is a fetal pelvic mass posterior to the bladder and anterior to the rectum. We present the case of a 37‐week female fetus with a fetal pelvic mass detected in a routine obstetric ultrasound examination, and the correlation between the prenatal and postnatal findings.