bluuebunny/crossref_metadata_2025_split huggingface dataset:
Reconstruction of an atmospheric tracer source in an urban‐like environment
Authors: Kumar Pramod , Feiz Amir‐Ali , Singh Sarvesh Kumar , Ngae Pierre , Turbelin Grégory 
Published: December 2015

AbstractThis study describes a methodology combining a recently proposed renormalization inversion technique with a building‐resolving computational fluid dynamics (CFD) approach for source retrieval in the geometrically complex urban regions. It presents the first application of the renormalization inversion approach to estimate an unknown continuous point release in real situations at an urban scale. The renormalization inversion approach is based on an adjoint source‐receptor relationship and is purely deterministic in nature. The source parameters (i.e., source location and release rate) are reconstructed from a finite set of point measurements of concentration acquired from some sensors and the adjoint functions computed from a CFD model fluidyn‐PANACHE that is able to represent the geometric and flow complexity inherent in the urban regions. The inversion procedure is evaluated for a point source reconstruction using measurements from the Mock Urban Setting Test (MUST) field experiment. Source reconstructions are performed for 20 trials of the MUST experiment of a continuous point release in an idealized urban geometry consisting of a regular array of shipping containers. The steady state flow fields are computed by solving the three‐dimensional Reynolds‐averaged Navier‐Stokes equations by using a finite volume scheme. Then, in each MUST trial adjoint functions are obtained and used for the source identification. Inversion results are presented with both synthetic and real measurements in various atmospheric stabilities varying from neutral to stable and very stable conditions. With real concentration measurements, the point source is retrieved within an average Euclidean distance of 14.6 m from the actual source location. The estimated source intensity is overpredicted by an average factor of 1.37 of the true release rate. In a posterior uncertainty analysis with 10% random noise in measurements, it is demonstrated that standard deviation in the location error and release strength, respectively, varies by 5.22 m and ∼21% from their mean value for all 20 trials. A sensitivity analysis shows that the use of nonzero measurements helps in reducing the uncertainties involved in the source reconstruction. The source reconstruction results in various stability conditions exhibit the reliability of the renormalization inversion methodology coupled with the CFD approach in an urban area. The present methodology can be used by emergency regulators as a tool to detect the unknown accidental or deliberated releases in the complex urban environments.
Facile Synthesis of 4‐(Trifluoromethyl)‐1 H‐isochromenes from Alkynols
Authors: Ji Xiao Yue , Siyang Hai Xiao , Liu Kai , Jiao Jia Jun , Liu Pei Nian 
Published: December 2015

AbstractIsochromene derivatives are important structural motifs found in various biologically active compounds as well as important natural products. A method to generate CF3‐containing isochromene derivatives has been developed, which gives moderate to good yields by using Togni's reagent as the trifluoromethyl source. The key step involves alkynol cyclization and subsequent trapping by a reactive electrophilic trifluoromethyl species generated in situ from Togni's reagent.
Metal‐free Intermolecular Hydrophenoxylation of Aryl Alkynes
Authors: Patel Monika , Saunthwal Rakesh K. , Dhaked Devendra K. , Bharatam Prasad V. , Verma Akhilesh K. 
Published: December 2015

AbstractBase‐mediated anti‐Markovnikov additions of phenols onto terminal alkynes have been achieved. This paper presents insights into the role of DMSO in superbase‐mediated chemo‐, regio‐, and stereoselective nucleophilic addition reactions of phenols onto aryl alkynes. Deuterium‐labeling experiments uncover that the source of styryl protons in the products comes from the DMSO, not from the substrate (nucleophile) nor from the water workup. Competitive nucleophilic additions and the mechanistic pathway was corroborated by control experiments and computational calculations.
Cystic fibrosis transmembrane conductance regulator activation by the solvent ethanol: implications for topical drug delivery
Authors: Cho Do‐Yeon , Skinner Daniel , Zhang Shaoyan , Fortenberry James , Sorscher Eric J. , Dean Nichole R. , Woodworth Bradford A. 
Published: December 2015

BackgroundDecreased cystic fibrosis transmembrane conductance regulator (CFTR)‐mediated chloride (Cl) secretion across mucosal surfaces contributes to the development of airway disease by depleting airway surface liquid, increasing mucus viscosity and adhesion, and consequently hindering mucociliary clearance. We serendipitously discovered during testing of drugs solubilized in low concentrations ethanol (0.25%, 43 mM) that the control vehicle produced robust activation of CFTR‐mediated Cl− transport. The objective of the current study is to investigate low concentrations of ethanol for effects on Cl− secretion and ciliary beat frequency (CBF).MethodsWild‐type (WT) and transgenic CFTR−/− primary murine nasoseptal epithelial (MNSE) cultures and WT and F508del/F508del human sinonasal epithelial (HSNE) cultures were subjected to transepithelial ion transport measurements using pharmacologic manipulation in Ussing chambers. CBF activation was also monitored. Murine nasal potential difference (NPD) was measured in vivo.ResultsUssing chamber tracings revealed ethanol activated CFTR‐mediated Cl transport in a dose‐dependent fashion in WT MNSE (n = 4, p < 0.05) and HSNE (n = 4, p < 0.05). Ethanol also significantly increased CBF (fold change) in WT MNSE cultures in a dose‐dependent fashion (phosphate‐buffered saline [PBS], 1.33 ± 0.04; 0.25% ethanol, 1.37 ± 0.09; 0.5% ethanol, 1.53 ± 0.06 [p < 0.05]; 1% ethanol, 1.62 ± 0.1 [p < 0.05]). Lack of stimulation in CFTR−/− and F508del/F508del cultures indicated activity was dependent on the presence of intact functional CFTR. Ethanol perfusion (0.5%) resulted in a significant −3.5‐mV mean NPD polarization when compared to control solution (p < 0.05).ConclusionThe observation that brief exposure of ethanol stimulated Cl− secretion via CFTR‐mediated pathways indicates its possible use as topical aerosol delivered alone or in combination with other CFTR activators for diseases of dysfunctional mucociliary clearance (MCC) in chronic rhinosinusitis (CRS).
ADRB2 polymorphisms in allergic asthma in Han Chinese children
Authors: Tian Man , Liang Hui , Qin Qiao‐zhi , Zhang Wen‐xin , Zhang Shan‐shan 
Published: December 2015

BackgroundSingle‐nucleotide polymorphisms (SNPs) in the human β2 adrenergic receptor (ADRB2) gene have been linked to pathogenesis of and treatment responses in asthma. In China, where asthma is common, little information exists regarding ADRB2 variants and their effects on asthma. The current study sought to investigate the relationship between variations in ADRB2 and childhood asthma.MethodsBlood samples were collected from 298 pediatric asthma cases treated in our hospital from July 2013 to September 2014; 304 samples were collected from healthy children for a control group. Six loci (at base positions −47, 79, −2387, 46, 523, and 491) of ADRB2 were genotyped using the TaqMan probe assay; SHEsis was used to determine haplotypes. Allele frequencies and genotype distributions were compared between groups using chi square and t tests.ResultsNo significant differences in genotype or allele frequencies were found between the groups for the polymorphic loci −2387 bp (T>C), 46 bp (G>A), and 523 bp (C>A) (p > 0.05). However, genotype frequencies for the ADRB2 SNPs at −47 bp (C>T) and 79 bp (G>C) differed significantly between asthma and control groups (p < 0.05). Further, linkage disequilibrium was found between these 2 SNPs (D′ = 0.990, r2 = 0.962), as well as between SNPs at 46 and 523 bp (D′ = 0.985, r2 = 0.607). Finally, of the 4 haplotypes analyzed in these samples (haplotypes III, IV, IX, and XI), the frequency of haplotype III was significantly lower in the asthma group than the control group (p < 0.05; odds ratio [OR] = 0.72; 95% confidence interval [CI], 0.48 to 0.97).ConclusionVariations of ADRB2 at base positions −47 (C>T) and 79 (G>C), as well as haplotype III, may contribute to susceptibility to childhood asthma.
Can Dispersion Forces Govern Aromatic Stacking in an Organic Solvent?
Authors: Yang Lixu , Brazier John B. , Hubbard Thomas A. , Rogers David M. , Cockroft Scott L. 
Published: December 2015

AbstractExperimental support for the dominance of van der Waals dispersion forces in aromatic stacking interactions occurring in organic solution is surprisingly limited. The size‐dependence of aromatic stacking in an organic solvent was examined. The interaction energy was found to vary by about 7.5 kJ mol−1 on going from a phenyl–phenyl to an anthracene–pyrene stack. Strikingly, the experimental data were highly correlated with dispersion energies determined using symmetry‐adapted perturbation theory (SAPT), while the induction, exchange, electrostatic, and solvation energy components correlated poorly. Both the experimental data and the SAPT‐dispersion energies gave high‐quality correlations with the change in solvent accessible area upon complexation. Thus, the size‐dependence of aromatic stacking interactions is consistent with the dominance of van der Waals dispersion forces even in the presence of a competing polarizable solvent.
O2 Activation and Double CH Oxidation by a Mononuclear Manganese(II) Complex
Authors: Deville Claire , Padamati Sandeep K. , Sundberg Jonas , McKee Vickie , Browne Wesley R. , McKenzie Christine J. 
Published: December 2015

AbstractA MnII complex, [Mn(dpeo)2]2+ (dpeo=1,2‐di(pyridin‐2‐yl)ethanone oxime), activates O2, with ensuing stepwise oxidation of the methylene group in the ligands providing an alkoxide and ultimately a ketone group. X‐ray crystal‐structure analysis of an intermediate homoleptic alkoxide MnIII complex shows tridentate binding of the ligand via the two pyridyl groups and the newly installed alkoxide moiety, with the oxime group no longer coordinated. The structure of a MnII complex of the final ketone ligand, cis‐[MnBr2(hidpe)2] (hidpe=2‐(hydroxyimino)‐1,2‐di(pyridine‐2‐yl)ethanone) shows that bidentate oxime/pyridine coordination has been resumed. H218O and 18O2 labeling experiments suggest that the inserted O atoms originate from two different O2 molecules. The progress of the oxygenation was monitored through changes in the resonance‐enhanced Raman bands of the oxime unit.
Copper‐Catalyzed Borylative Cross‐Coupling of Allenes and Imines: Selective Three‐Component Assembly of Branched Homoallyl Amines
Authors: Rae James , Yeung Kay , McDouall Joseph J. W. , Procter David J. 
Published: December 2015

AbstractA copper‐catalyzed three‐component coupling of allenes, bis(pinacolato)diboron, and imines allows regio‐, chemo‐, and diastereoselective assembly of branched α,β‐substituted‐γ‐boryl homoallylic amines, that is, products bearing versatile amino, alkenyl, and borane functionality. Alternatively, convenient oxidative workup allows access to α‐substituted‐β‐amino ketones. A computational study has been used to probe the stereochemical course of the cross‐coupling.
Avoiding Carbothermal Reduction: Distillation of Alkoxysilanes from Biogenic, Green, and Sustainable Sources
Authors: Laine Richard M. , Furgal Joseph C. , Doan Phi , Pan David , Popova Vera , Zhang Xingwen 
Published: December 2015

AbstractThe direct depolymerization of SiO2 to distillable alkoxysilanes has been explored repeatedly without success for 85 years as an alternative to carbothermal reduction (1900 °C) to Simet, followed by treatment with ROH. We report herein the base‐catalyzed depolymerization of SiO2 with diols to form distillable spirocyclic alkoxysilanes and Si(OEt)4. Thus, 2‐methyl‐2,4‐pentanediol, 2,2,4‐trimethyl‐1,3‐pentanediol, or ethylene glycol (EGH2) react with silica sources, such as rice hull ash, in the presence of NaOH (10 %) to form H2O and distillable spirocyclic alkoxysilanes [bis(2‐methyl‐2,4‐pentanediolato) silicate, bis(2,2,4‐trimethyl‐1,3‐pentanediolato) silicate or Si(eg)2 polymer with 5–98 % conversion, as governed by surface area/crystallinity. Si(eg)2 or bis(2‐methyl‐2,4‐pentanediolato) silicate reacted with EtOH and catalytic acid to give Si(OEt)4 in 60 % yield, thus providing inexpensive routes to high‐purity precipitated or fumed silica and compounds with single Si−C bonds.
The Electrochemical Synthesis of Polycationic Clusters
Authors: Schulz Christopher , Daniels Jörg , Bredow Thomas , Beck Johannes 
Published: December 2015

AbstractAs a new method for the synthesis of chalcogen polycationic clusters, the electrochemical dissolution of elemental tellurium in ionic liquids (IL) or in liquid SO2 is presented. ILs used are ethylmethylimidazolium triflate [OTf]− and tetraalkylammonium triflylimide [NTf2]−. Tristriflylmethanide [CTf3]− was used as [BuMeIm][CTf3] as the electrolyte in SO2. This allowed for the isolation of [Te4][CTf3]2, [Te6][OTf]4, and [Te8][NTf2]2 containing the square [Te4]2+, the prismatic [Te6]4+, and the novel barrelane‐shaped [Te8]2+. The compounds are novel compositions as they do not contain the usual halometalate anions, but rather common weakly coordinating anions. The 125Te NMR spectrum of an IL solution containing [Te8]2+ features only one broad signal at 2700 ppm. DFT calculations show that slight concerted displacements within the [Te8]2+ cluster lead to a fluxional molecular structure and a fast valence isomerism with a very low activation barrier of about 8 kJ mol−1.
A Usual G‐Protein‐Coupled Receptor in Unusual Membranes
Authors: Chawla Udeep , Jiang Yunjiang , Zheng Wan , Kuang Liangju , Perera Suchithranga M. D. C. , Pitman Michael C. , Brown Michael F. , Liang Hongjun 
Published: December 2015

AbstractG‐protein‐coupled receptors (GPCRs) are the largest family of membrane‐bound receptors and constitute about 50 % of all known drug targets. They offer great potential for membrane protein nanotechnologies. We report here a charge‐interaction‐directed reconstitution mechanism that induces spontaneous insertion of bovine rhodopsin, the eukaryotic GPCR, into both lipid‐ and polymer‐based artificial membranes. We reveal a new allosteric mode of rhodopsin activation incurred by the non‐biological membranes: the cationic membrane drives a transition from the inactive MI to the activated MII state in the absence of high [H+] or negative spontaneous curvature. We attribute this activation to the attractive charge interaction between the membrane surface and the deprotonated Glu134 residue of the rhodopsin‐conserved ERY sequence motif that helps break the cytoplasmic “ionic lock”. This study unveils a novel design concept of non‐biological membranes to reconstitute and harness GPCR functions in synthetic systems.
Synthesis of Multiply Substituted Polycyclic Aromatic Hydrocarbons by Iridium‐Catalyzed Annulation of Ring‐Fused Benzocyclobutenol with Alkyne through C−C Bond Cleavage
Authors: Yu Jiajia , Yan Hong , Zhu Chen 
Published: December 2015

AbstractThe first iridium‐catalyzed intermolecular cyclization between alkynes and ring‐fused benzocyclobutenols (RBCB) through C−C bond cleavage is described. A variety of elusive polycyclic aromatic hydrocarbons (PAHs) with multiple substituents are obtained in good yields under mild conditions. This procedure provides a unique and expeditious tool for the synthesis of PAHs.
Evaluation of solid phase extraction efficiency of functionalized biochar for polyphenols from Punica granatum
Authors: Yadav Vineet , Shrivastava Pooja , Deshmukh Yogita , Shanker Karuna , Khare Puja 
Published: December 2015

AbstractThe biochars functionalized with polyethylimine (BPE), orthosilicate and polyaniline were evaluated for solid phase extraction of pomegranate phenolics, namely gallic acid, rutin, ellagic acid, naringin, quercetin, apigenin and kaempferol. Characterization of composites of biochar for morphology, functional group and elemental composition has been done. Solid phase extraction cartridges packed with these composites were used for extraction. Most of these biochar composites attained nano‐sized porous structure. Functional group analysis suggests that oxygenated groups of biochar were interacted with electrophilic primary amines and polysilane chain of polyethylimine and orthosilicate, respectively. The formation of biochar‐polyaniline composite occurred through emeraldine base. All composites exhibited good retention capacity for all phenolics except kaempferol. BPE composites were found suitable for recovery of ellagic acid at present solvent system (aqueous methanol). The process was optimized by a quadratic model suggesting the pre‐concentration (60–95%) of ellagic acid (quadratic polynomial relationship, r2 = 1.00). Breakthrough curves were derived for the ellagic acid, which provide the information of retention equilibrium volume, column capacity and recovery of ellagic acid for the BPE packed solid phase extraction cartridges. © 2015 Curtin University of Technology and John Wiley & Sons, Ltd.
Ubiquitous Chromatin Opening Elements (UCOEs) effect on transgene position and expression stability in CHO cells following methotrexate (MTX) amplification
Authors: Betts Zeynep , Dickson Alan J. 
Published: December 2015

AbstractThe requirement for complex therapeutic proteins has resulted in mammalian cells, especially CHO cells, being the dominant host for recombinant protein manufacturing. In creating recombinant CHO cell lines, the expression vectors integrate into various parts of the genome leading to variable levels of expression and stability of protein production. This makes mammalian cell line development a long and laborious process. Therefore, with the intention to accelerate process development of recombinant protein production in CHO systems, UCOEs are utilized to diminish instability of production by maintaining an open chromatin surrounding in combination with MTX amplification. Chromosome painting and FISH analysis were performed to provide detailed molecular evaluation on the location of amplified genes and its relationship to the productivity and stability of the amplified cell lines. In summary, cell lines generated with vectors containing UCOEs retained stable GFP expression with MTX present (but instability was observed in the absence of MTX). UCOE cell lines displayed a higher frequency of integration into >1 chromosome than non‐UCOE group. Cell populations were more homogenous in terms of transgene location at the end of Long‐term culture (LTC). Overall our findings suggest variation in eGFP fluorescence may be attributed to changes in transgene integration profile over LTC.
Bioactivity‐based ultra‐performance liquid chromatography‐coupled quadrupole time‐of‐flight mass spectrometry for NF‐κB inhibitors identification in Chinese Medicinal Preparation Bufei Granule
Authors: Qingxin Cui , Min Fu , Mengge Zhou , Nianwei Chang , Ye Pan , Min Jiang , Zengtao Sun , Gang Bai 
Published: December 2015

AbstractTraditional Chinese medicine (TCM) preparations have become effective treatments for many diseases. However, their active ingredients are still uncertain and difficult to identify. In this study, we propose a strategy that integrates ultra‐performance liquid chromatography/quadrupole‐time‐of‐flight mass spectrometry (UPLC/Q‐TOF‐MS) and bioactive (NF‐κB inhibitor) luciferase reporter assay systems for the rapid determination of various anti‐inflammatory compounds of TCM preparations. In this way, Bufei Granule (BFG), a TCM preparation used for the clinical therapy of asthma, was analyzed by the two ways of component identification and activity detection. Potential anti‐inflammatory constituents were screened by NF‐κB activity assay systems and simultaneously identified according to the mass spectrometry data. Three structural types of NF‐κB inhibitors (caffeic acid derivatives, flavonoids and Pentacyclic triterpenes) were characterized. Further cytokine detection confirmed the anti‐inflammatory effects of the potential NF‐κB inhibitors. Compared with conventional chromatographic separation and inhibitory activity detection, integrating UPLC/Q‐TOF‐MS identification and virtual validation was more convenient and more reliable. This strategy clearly demonstrates that MS data‐based fingerprinting is a meaningful tool not only in identifying constituents in complex matrix but also in directly screening for powerful trace ingredients in TCM preparations. Copyright © 2016 John Wiley & Sons, Ltd.
Serum leptin, C‐reactive protein, and cancer mortality in the NHANES III
Authors: Wulaningsih Wahyu , Holmberg Lars , Ng Tony , Rohrmann Sabine , Van Hemelrijck Mieke 
Published: December 2015

AbstractAdipokines, such as leptin, may affect cancer through its link with inflammation and obesity. We investigated the association between leptin, C‐reactive protein, and risk of cancer death while accounting general and abdominal obesity. From the Third National Health and Examination Survey (NHANES III), we selected 5957 adult men and women with baseline measurements of serum leptin and CRP. Multivariable Cox regression was used to assess leptin and CRP levels (low, moderate, high) in relation to risk of cancer death. Stratification analyses were performed for obesity as defined by body mass index (BMI) and waist circumference. Fine and Gray regression was performed to account for death from cardiovascular disease and other causes as competing events. A total of 385 participants died of cancer during a mean follow‐up of 18 years. After adjusting for BMI and waist circumference, an inverse association with log‐transformed leptin was found for women, with a hazard ratio (HR) of 0.81 (95% confidence interval [CI]: 0.51–1.30) and 0.40 (95% CI: 0.24–0.68) for moderate and high compared to low levels of leptin, respectively; Ptrend = 0.0007). No association for leptin was observed in men, but higher CRP corresponded to increased risk of dying from cancer (HR: 2.98; 95% CI: 1.57–5.64 for the highest vs. lowest categories of CRP). Similar associations were observed with competing risk analysis also adjusted for BMI and waist circumference. Contrasting associations of serum leptin and CRP with cancer mortality may indicate sex‐specific biological or environmental pathways linking obesity and cancer in men and women which warrant mechanistic investigations.
Lignin Refinery: Towards the Preparation of Renewable Aromatic Building Blocks
Authors: Graglia Micaela , Kanna Narasimharao , Esposito Davide 
Published: December 2015

AbstractWith its wide availability and its low cost, lignocellulosic biomass represents a very convenient and sustainable alternative to fossil fuels for the preparation of energy, materials, and chemical building blocks. While processes for cellulose and hemicellulose conversion into valuable products are already advanced, adding value to lignin is still a challenge, due to its complex structure and its relatively high stability towards a variety of chemical transformations. The pathway for the valorization of lignin from biomass often includes an initial extraction step, which in some cases can affect the native structure of the lignin backbone. At this stage, a further catalytic depolymerization step can follow, leading to the production of bio‐based small aromatic building blocks. In this review we describe the most important lignin extraction methods applied in industry (Kraft, Sulfite and Soda processes) as well as more recent processes based on so‐called organosolv and ionosolv protocols. In addition, the most important approaches for the heterogeneous catalytic depolymerization of lignin are critically discussed.