bluuebunny/crossref_metadata_2025_split huggingface dataset:
Structural Insight into the Prolyl Hydroxylase PHD2: A Molecular Dynamics and DFT Study
Authors: Wick Christian R. , Lanig Harald , Jäger Christof M. , Burzlaff Nicolai , Clark Timothy 
Published: August 2012

AbstractWe describe computational studies of the mode of action of the prolyl hydroxylase domain containing protein (PHD2). Long‐term molecular dynamics (MD) simulations were performed to investigate the rigidity of the crystallographically observed conformations of PHD2 in solution. We also describe the influence of the C‐terminal oxygen‐dependent degradation domain (CODD) of hypoxia inducible factor 1α (HIF‐1α) on the overall behaviour of the protein, including the effect of the natural ligand 2‐oxoglutarate (2OG) and an isoquinoline inhibitor. To study the geometry of the 2‐His‐1‐carboxylate facial triad and its dependency on the protein environment, we performed DFT calculations on model systems and compared them with quantum mechanics/molecular mechanics (QM/MM) gas‐phase energy minimisations, which allowed us to treat the whole protein. The combination of these methods provides insight into the behaviour of the 2‐His‐1‐carboxylate facial triad with 2OG and an inhibitor of PHD2 on the atomistic scale.
Barium Carboxylate Metal–Organic Framework – Synthesis, X‐ray Crystal Structure, Photoluminescence and Catalytic Study
Authors: Maity Tanmoy , Saha Debraj , Das Soma , Koner Subratanath 
Published: August 2012

AbstractA new 3D alkaline earth metal–organic framework (MOF), [Ba(Hdcp)H2O]n (1) (H3dcp = 3,5‐pyrazoledicarboxylic acid), has been hydrothermally synthesized and structurally characterized by single‐crystal X‐ray diffraction analysis. A crystallographic study reveals that each metal ion in 1 is coordinated by eight O atoms and one N atom. Each 3,5‐pyrazoledicarboxylato (Hdcp2–) ligand coordinates to six alkaline earth metal centers through two carboxylate groups, each of which adopts a μ3‐η2:η1‐bridging coordination mode to afford a 3D network. Thermogravimetric analysis reveals that 1 is thermally stable up to ca. 230 °C. An emission band at ca. 466 nm (λmax) was observed in the photoluminescence spectrum of 1 in the solid state at room temperature. Compound 1 heterogeneously catalyzes the aldol condensation reactions of various aromatic aldehydes with acetone, cyclohexanone, acetophenone, and cyclopentanone.
Facile Self‐Assembly Synthesis and Characterization of Diselenophosphinato Octanuclear CuI Clusters Inscribed in a Twelve‐Vertex Selenium Polyhedron
Authors: Liao Ping‐Kuei , Shi De‐Ren , Liao Jian‐Hong , Liu C. W. , Artem'ev Alexander V. , Kuimov Vladimir A. , Gusarova Nina K. , Trofimov Boris A. 
Published: August 2012

AbstractThe self‐assembly synthesis and structural characterization of the first representatives of diselenophosphinato octanuclear CuI clusters inscribed in a twelve‐vertex selenium polyhedron are reported herein. An extremely facile (room temp., THF, 1 h) reaction between [Cu(MeCN)4](PF6) and ammonium diselenophosphinate, [NH4][Se2P(CH2CH2Ph)2] (1), in a 4:3 molar ratio resulted in the self‐assembly of copper(I) cluster [Cu8{Se2P(CH2CH2Ph)2}6](PF6)2 (2) containing an empty Cu8 cubic core. Meanwhile, when the reactants were allowed to react in the presence of appropriate anion sources, new anion‐centered octanuclear copper(I) clusters self‐assembled. Thus, the interaction of [Cu(MeCN)4](PF6) with diselenophosphinate 1 in the presence of [Cs4(P2Se6)(H2O)4] as Se2– source under the same conditions gave neutral selenide‐centered octanuclear copper cluster [Cu8(Se){Se2P(CH2CH2Ph)2}6] (3). Three novel anion‐centered Cu8 clusters of general formula [Cu8(X){Se2P(CH2CH2Ph)2}6](PF6) [X = H (4), Cl (5), or Br (6)] were synthesized in high yields by self‐assembly reactions between Cu[(MeCN)4]PF6 and diselenophosphinate 1 in the presence of the corresponding anion sources (NaBH4 for H–, Bu4NCl for Cl–, and [Bu4N]Br forBr–) under exceptionally mild conditions (room temp., THF, 4 h). X‐ray diffraction studies showed structures 3, 5, and 6 to consist of an anion‐centered cubic Cu8 core capped by six diselenophosphinate ligands, whereas cluster 4 contains a tetracapped tetrahedral Cu8 cage with an interstitial hydride anion. In all the clusters, each of the six diselenophosphinate ligands exhibits a tetrametallic tetraconnective (μ2,μ2) coordination pattern.
Magnetic Ionogels (MagIGs) Based on Iron Oxide Nanoparticles, Poly(N‐isopropylacrylamide), and the Ionic Liquid Trihexyl(tetradecyl)phosphonium Dicyanamide
Authors: Ziółkowski Bartosz , Bleek Katrin , Twamley Brendan , Fraser Kevin J. , Byrne Robert , Diamond Dermot , Taubert Andreas 
Published: August 2012

AbstractMagnetic ionogels (MagIGs) were prepared from organosilane‐coated iron oxide nanoparticles, N‐isopropylacrylamide, and the ionic liquid trihexyl(tetradecyl)phosphonium dicyanamide. The ionogels prepared with the silane‐modified nanoparticles are more homogeneous than ionogels prepared with unmodified magnetite particles. The silane‐modified particles are immobilized in the ionogel and are resistant tonanoparticle leaching. The modified particles also render the ionogels mechanically more stable than the ionogels synthesized with unmodified nanoparticles. The ionogels respond to external permanent magnets and are therefore prototypes of a new soft magnetic actuator.
Transfer Hydrogenation of Aryl Ketones with Half‐Sandwich RuII Complexes That Contain Chelating Diamines
Authors: Türkmen Hayati , Kani İbrahim , Çetinkaya Bekir 
Published: August 2012

AbstractIn a comparative study, half‐sandwich complexes of RuII (1) with pyridine‐based chelating diamine [NN = 2‐aminomethylpiperidine (ampi), a; 2‐aminomethylpyridine (ampy), b; 8‐aminoquaniline (aquan), c; 4,4′‐dimethyl‐2,2′‐bipyridine (dbipy), d; 2,2′‐bipyridine (bipy), e] or amine amide (Ts‐ampi, 2a) were synthesized by cleavage of [{(η6‐p‐cymene)Ru(μ‐Cl)Cl}2] dimer and the resulting complexes were screened for their efficiency in the transfer hydrogenation (TH) of acetophenone in 2‐propanol (IPA) at 82 °C or in water in HCOONa. Among the complexes, cationic 1a, neutral 2a, and 1b, which bear ampi and ampy, were the most effective in terms of catalyst performance (turnover frequency values: 198, 6000, 23 h–1, respectively).
Two 3D Supramolecular Isomeric Mixed‐Ligand CoII Frameworks – Guest‐Induced Structural Variation, Magnetism, and Selective Gas Adsorption
Authors: Liu Dan , Liu Yongxin , Xu Guohai , Li Guanghua , Yu Yang , Wang Cheng 
Published: August 2012

AbstractTwo 3D supramolecular isomers with composition Co2(BDC)2(BPNO) (BPNO = 4,4′‐bipyridyl N,N′‐dioxide, BDC = 1,4‐benzenedicarboxylic acid) were prepared by using mixed ligands in different solvents. The two compounds are built up from different infinite chains of corner‐sharing CoO6 octahedra. In compound 1, 2D Co–BDC layers are pillared by neutral BPNO to form a 3D framework, while in compound 2, the interconnection between the zig‐zag Co–O chains and two organic moieties leads to a Co‐based MIL‐53 analogue containing 1D nanosized rhombic channels. Compound 1 is a weak ferromagnet with two field‐induced magnetic transitions, and compound 2 displays antiferromagnetic interactions. Furthermore, compound 1 shows a typical solvatomagnetic effect and its desolvated compound appears to be a hidden weak ferromagnet with two field‐induced magnetic transitions. The structural variation between compounds 1 and 2 is ascribed to the different host–guest interactions within the two compounds and is believed to be responsible for the difference in the magnetic properties. As a result of their identical framework composition, compounds 1 and 2, after removal of the guest molecules, exhibited similar gas adsorption behavior.
Assembly of Dimethyl Acetylenedicarboxylate and Phosphanes with Aldehydes Leading to γ‐Lactones Bearing α‐Phosphorus Ylides as Wittig Reagents
Authors: Deng Jie‐Cheng , Chan Fu‐Wei , Kuo Chih‐Wei , Cheng Chun‐An , Huang Chien‐Yu , Chuang Shih‐Ching 
Published: August 2012

AbstractWe report herein a convenient route to the synthesis of aryl‐substituted γ‐lactones bearing an α‐phosphorus ylide moiety through the assembly of dimethyl acetylenedicarboxylate (DMAD), electron‐deficient aldehydes, and triaryl‐ or trialkylphosphanes in moderate to good yields. The formation of γ‐lactones is highly dependent on the reaction time, the phosphane nucleophile, and the molar ratio of DMAD, aldehyde, and phosphane. We found that reactions with a DMAD/aldehyde/tri‐p‐tolylphosphane molar ratio of 3:1:6 and more electron‐deficient aldehydes, such as 4‐nitrobenzaldehyde and 4‐chloro‐3‐nitrobenzaldehyde, gave good yields. The isolated ylides reacted with aldehydes as Wittig reagents to give olefins in moderate yields.
One‐Pot Synthesis of 3,5‐Disubstituted Isoxazoles from Propargylic Alcohols through Propargylic N‐Hydroxylamines
Authors: Raji Reddy Chada , Vijaykumar Jonnalagadda , Jithender Enukonda , Reddy Gangireddy Pavan Kumar , Grée René 
Published: August 2012

AbstractAn efficient approach has been described for the synthesis of 3,5‐disubstituted isoxazoles from propargylic alcohols. The strategy involves a one‐pot p‐TSA‐catalyzed N‐propargylation of protected hydroxylamines followed by a TBAF‐mediated detosylative 5‐endo‐dig cyclization. The method was successfully used for the synthesis of various 3,5‐disubstituted isoxazoles.
Phosphane‐Catalyzed [4+2] Annulation of Allenoates with Ketimines: Synthesis of Sultam‐Fused Tetrahydropyridines
Authors: Chen Xiang‐Yu , Ye Song 
Published: August 2012

AbstractCyclic ketimines were successfully used as electrophiles in phosphane‐catalyzed [4+2] annulation reactions with ethyl 2‐methyl‐2,3‐butadienoate to give the corresponding highly substituted tetrahydropyridine derivatives in moderate to good yields (55–73 %), and with moderate to excellent regioselectivity.
Microwave‐Assisted Synthesis and Spectroscopic Properties of 4′‐Substituted Rosamine Fluorophores and Naphthyl Analogues
Authors: Cardoso Inês C. S. , Amorim Ana L. , Queirós Carla , Lopes Sílvia C. , Gameiro Paula , de Castro Baltazar , Rangel Maria , Silva Ana M. G. 
Published: August 2012

AbstractA series of rosamine fluorophores was obtained by reaction of the appropriate benzaldehyde and 3‐(diethylamino)phenol followed by an oxidation step. Both conventional heating and microwave irradiation methods were utilized, and higher yields in a remarkably shorter period of time (10 min) were achieved by using the microwave irradiation protocol under closed vessel conditions (80 °C). The nitro‐substituted rosamine was further converted into the corresponding amino derivative through Pd/C‐catalysed hydrogenation. The synthetic protocol used for rosamines was also successfully employed to synthesise naphthyl analogues by using 1‐ and 2‐naphthaldehyde. In the latter case, a novel hydroxy analogue was also obtained as a minor product. The photophysical behaviour of all the rosamines was studied in different solvents to rationalize the influence of the substituent groups on the electronic distribution, the effect of steric hindrance caused by the naphthyl ring, and the effect of the solvent. The results demonstrate that the introduction of different substituents in the periphery of the rosamine framework (in particular NO2 and NH2 groups) alters the fluorescence properties of the molecule such as emission wavelength and fluorescence quantum yield. All the rosamines are shown to be more fluorescent in dichloromethane than in more polar solvents such as ethanol. The spectroscopic properties of the 4′‐carboxy‐substituted rosamine, which is particularly attractive for labelling purposes, was also studied at physiological pH.
Synthesis of Indeno[1,2‐b]indole Derivatives through One‐Pot Sequential or Two‐Step Iodine‐Catalyzed C–O Activation and Palladium‐Catalyzed C–H Functionalization
Authors: Xu Hai‐Yan , Xu Xiao‐Ping , Wang Shun‐Yi , Ji Shun‐Jun 
Published: August 2012

AbstractAn efficient route for the synthesis of indeno[1,2‐b]indoles as tetracyclic derivatives of indole bearing 2‐oxo‐1‐pyrrolidine moieties through one‐pot sequential or two‐step iodine‐catalyzed C–O activation and palladium‐catalyzed C–H functionalization is reported.
Efficient Catalysis of Aqueous Morita–Baylis–Hillman Reactions of Cyclic Enones by a Bicyclic Imidazolyl Alcohol
Authors: Gomes Juliana C. , Rodrigues Jr. Manoel T. , Moyano Albert , Coelho Fernando 
Published: August 2012

AbstractIn this paper a new phosphorus‐free catalyst for the Morita–Baylis–Hillman reaction is disclosed. A bicyclic imidazolyl alcohol having a Lewis basic center associated with a hydrogen‐bond donor group was used as catalyst for the reaction. Aliphatic cycloalkanones such as 2‐cyclopentenone and 2‐cyclohexanone and aliphatic and aromatic aldehydes were used successfully, and the reaction was found to work nicely using water as solvent in the presence of a phase‐transfer additive.
Levels of select PCB and PBDE congeners in human postmortem brain reveal possible environmental involvement in 15q11‐q13 duplication autism spectrum disorder
Authors: Mitchell Michelle M. , Woods Rima , Chi Lai‐Har , Schmidt Rebecca J. , Pessah Isaac N. , Kostyniak Paul J. , LaSalle Janine M. 
Published: August 2012

AbstractPersistent organic pollutants (POPs), including polychlorinated biphenyls (PCBs) and polybrominated diphenylethers (PBDEs) that bioaccumulate in lipid‐rich tissues are of concern as developmental neurotoxicants. Epigenetic mechanisms such as DNA methylation act at the interface of genetic and environmental factors implicated in autism‐spectrum disorders. The relationship between POP levels and DNA methylation patterns in individuals with and without neurodevelopmental disorders has not been previously investigated. In this study, a total of 107 human frozen postmortem brain samples were analyzed for eight PCBs and seven PBDEs by GC‐micro electron capture detector and GC/MS using negative chemical ionization. Human brain samples were grouped as neurotypical controls (n = 43), neurodevelopmental disorders with known genetic basis (n = 32, including Down, Rett, Prader‐Willi, Angelman, and 15q11‐q13 duplication syndromes), and autism of unknown etiology (n = 32). Unexpectedly, PCB 95 was significantly higher in the genetic neurodevelopmental group, but not idiopathic autism, as compared to neurotypical controls. Interestingly, samples with detectable PCB 95 levels were almost exclusively those with maternal 15q11‐q13 duplication (Dup15q) or deletion in Prader‐Willi syndrome. When sorted by birth year, Dup15q samples represented five out of six of genetic neurodevelopmental samples born after the 1976 PCB ban exhibiting detectable PCB 95 levels. Dup15q was the strongest predictor of PCB 95 exposure over age, gender, or year of birth. Dup15q brain showed lower levels of repetitive DNA methylation measured by LINE‐1 pyrosequencing, but methylation levels were confounded by year of birth. These results demonstrate a novel paradigm by which specific POPs may predispose to genetic copy number variation of 15q11‐q13. Environ. Mol. Mutagen., 2012. © 2012 Wiley Periodicals, Inc.
Characterization of unstable microsatellites in mice: No evidence for germline mutation induction following gamma‐radiation exposure
Authors: Beal Marc A. , Glenn Travis C. , Lance Stacey L. , Somers Christopher M. 
Published: August 2012

AbstractLarge tandem repeat DNA loci such as expanded simple tandem repeats and minisatellites are efficient markers for detecting germline mutations; however, mutation detection using these loci can be imprecise and difficult to standardize across labs. Short‐tandem repeats, such as microsatellites, offer more precise and high‐throughput mutation detection, but germline mutation induction at these loci has not yet been studied in model organisms such as mice. In this study, we used microsatellite enrichment and large‐scale DNA sequencing of several closely related inbred mouse lines to identify a panel of 19 polymorphic microsatellites with potentially high spontaneous mutation frequencies. We used this panel and four additional loci from other sources to quantify spontaneous mutation frequency in pedigrees of outbred Swiss‐Webster mice. In addition, we also examined mutation induction in families in which sires were treated with acute doses of either 0.5 Gy or 1.0 Gy gamma‐irradiation to spermatogonial stem cells. Per locus mutation frequencies ranged from 0 to 5.03 × 10−3. Considering only the 11 loci with mutations, the mutation frequencies were: control 2.78 × 10−3, 0.5 Gy 4.09 × 10−3, and 1.0 Gy 1.82 × 10−3. There were no statistically significant changes in mutation frequencies among treatment groups. Our study provides the first direct quantification of microsatellite mutation frequency in the mouse germline, but shows no evidence for mutation induction at pre‐meiotic male germ cells following acute gamma‐irradiation. Further work using the panel is needed to examine mutation induction at different doses of radiation, exposure durations, and stages during spermatogenesis. Environ. Mol. Mutagen., 2012. © 2012 Wiley Periodicals, Inc.
Emotions in Eating Disorders: Changes of Anger Control After an Emotion‐focused Day Hospital Treatment
Authors: Abbate‐Daga Giovanni , Marzola Enrica , Gramaglia Carla , Brustolin Annalisa , Campisi Stefania , De‐Bacco Carlotta , Amianto Federico , Fassino Secondo 
Published: August 2012

AbstractObjectiveEmotional states are key elements of eating disorders (EDs), with anger and aggressiveness playing an important role. This study aimed to investigate anger features in ED patients before and after an intensive day hospital (DH) specifically focused on emotions.MethodForty‐one ED patients were admitted to our DH, which specifically includes emotion‐focused activities. They completed self‐reported questionnaires at the beginning and after the intervention: Eating Disorders Inventory‐2, State‐Trait Anger Expression Inventory (STAXI) and Beck Depression Inventory (BDI).ResultsAnger Control (Axcon) subscale of STAXI decreased significantly, and both BDI and body mass index – in case of underweight patients – significantly improved after completion of DH. Axcon decrease correlated with BMI improvement. The majority of individuals showing good outcome reported also a significant improvement in Axcon levels.DiscussionThis study provided preliminary data about the effectiveness – mainly in anger coping – of an emotion‐focused DH. Copyright © 2012 John Wiley & Sons, Ltd and Eating Disorders Association.
Chronic hydrocarbon exposure of harlequin ducks in areas affected by the Selendang Ayu oil spill at Unalaska Island, Alaska
Authors: Flint Paul L. , Schamber Jason L. , Trust Kimberly A. , Miles A. Keith , Henderson John D. , Wilson Barry W. 
Published: August 2012

Abstract
We evaluated chronic exposure of harlequin ducks (Histrionicus histrionicus) to hydrocarbons associated with the 2004 M/V Selendang Ayu oil spill at Unalaska Island, Alaska. We measured levels of hepatic 7-ethoxyresorufin-O-deethylase activity (EROD) in liver biopsy samples as an indicator of hydrocarbon exposure in three oiled bays and one reference bay in 2005, 2006, and 2008. Median EROD activity in ducks from oiled bays was significantly higher than in the reference bay in seven of nine pairwise comparisons. These results indicated that harlequin ducks were exposed to lingering hydrocarbons more than three years after the spill. Environ. Toxicol. Chem. 2012; 31: 2828–2831. © 2012 SETAC
The fate of lead at abandoned and active shooting ranges in a boreal pine forest
Authors: Selonen Salla , Liiri Mira , Strömmer Rauni , Setälä Heikki 
Published: August 2012

Abstract
Changes in leaching, availability, bioaccumulation, and vertical distribution of lead (Pb) in soil 20 years after the cessation of shooting activity were studied by comparing three pine forest sites in southern Finland: an active shooting range, an abandoned shooting range, and a noncontaminated control site. At both shooting ranges, shooting activity had lasted for 20 years, but it had taken place 20 years earlier at the abandoned range. Up to 4 kg m−2 of Pb pellets had accumulated in the soil at both shooting ranges, and extremely high Pb concentrations, reaching 50,000 mg kg−1, were detected in the organic soil layer. Elevated Pb concentrations were also found in leachate waters and in the biota. Concentrations of Pb in the top organic soil layer and in some of the biota were lower at the abandoned shooting range, which can be taken as a sign of starting recovery of the forest ecosystem. However, the concentration of water-extractable Pb had not decreased in the topsoil, possibly indicating the release of Pb from decaying litter. Deeper in the organic soil layer, weathering of Pb pellets enhanced Pb availability and leaching, indicating an increased risk of groundwater contamination over time at shooting sites located above aquifers. Environ. Toxicol. Chem. 2012; 31: 2771–2779. © 2012 SETAC
The more basic isoform of eEF1A relates to tumour cell phenotype and is modulated by hyper‐proliferative/differentiating stimuli in normal lymphocytes and CCRF‐CEM T‐lymphoblasts
Authors: Scaggiante Bruna , Dapas Barbara , Pozzato Gabriele , Grassi Gabriele 
Published: August 2012

AbstractThe elongation factor 1A proteins (eEF1A1/A2) are known to play a role in tumours. We previously found that a more basic isoform of eEF1A (MBI‐eEF1A) is present in the cytoskeletal/nuclear‐enriched extracts of CCRF‐CEM T‐lymphoblasts but not in those of normal lymphocytes. To obtain deeper knowledge about MBI‐eEF1A biology, we investigate from which of the eEF1A proteins, eEF1A1 or eEF1A2, MBI‐eEF1A originates and the possibility that its appearance can be modulated by the differentiated or proliferative cell status. CCRF‐CEM T‐lymphoblasts and normal lymphocytes were cultured with or without differentiation/pro‐proliferative stimuli (Phorbol 12‐Myristate 13‐Acetate (PMA) alone or the combination of phytohaemagglutinin (PHA) with PMA, respectively), and the presence of MBI‐eEF1A evaluated together with that of the eEF1A1/A2 mRNAs. Our data indicate that the MBI‐eEF1A may derive from eEF1A1 as eEF1A2 is not expressed in CCRF‐CEM and normal lymphocytes. Moreover, MBI‐eEF1A is inducible in normal lymphocytes upon hyper‐proliferative stimuli application; in CCRF‐CEM, its presence can be abrogated by PMA‐induced differentiation. Finally, MBI‐eEF1A may have a functional role in hyper‐proliferating/tumour cells as its disappearance reduces the growth of CCRF‐CEM and that of PHA/PMA‐stimulated lymphocytes. The presented data suggest that MBI‐eEF1A may be related to oncogenic cell phenotype, rising the possibility to use MBI‐eEF1A as target for novel therapeutic strategies. Copyright © 2012 John Wiley & Sons, Ltd.