bluuebunny/crossref_metadata_2025_split huggingface dataset:
Facile and one pot synthetic routes for various novel, differently fused and promising heteropolycycles
Authors: Gupta Shallu , Gupta Poonam , Sachar Anand , Sharma R. L. 
Published: March 2010

Abstract
magnified image Four‐component one pot cyclocondensation of aromatic aldehydes 1, ethyl cyanoacetate 2, barbituric acid 3 and ammonium acetate in methanol gave substituted and functionalised pyrido[2,3‐d]pyrimidine derivatives 4 and 4′ after initial Knoevenagel, subsequent Micheal and final heterocyclization reactions. Compounds 4 on reaction with different active methylene compounds resulted in the formation of again functionalized and diversly substituted pyrimidonaphthyridines 5‐7, 9 and benzo[b] pyrimidonaphthyridines 8. The various compounds of systems 7 and 8 on further condensation with the reactive and mostly the bifunctional moieties like urea/thiourea, and 2‐aminopyridine generated the novel and differently fused dipyrimidonaphthyridines 10/11 and pyrimidonaphthyridinoquinazolines 13/14, and pyridopyrimido‐ pyrimido[1,8]naphthyridines 15 and pyrimidonaphthyridino‐ pyridoquinazolines 16, respectively, hitherto unknown in literature. Compounds 7 on condensation with o‐phenylenediamine produced novel pyrimidonaphthyridinobenzodiazepines 12. Other novel systems like pyrido[2,3‐d;6,5‐d′]dipyrimidines 17, dipyrimido[4,5‐b:5′,4′‐g][1,8]naphthyridines 18, 1,3,4,6,7,8,9,11‐octazabenzo[de]naphthacenes 19, dipyrimido[4,5‐b:5′,4′‐g][1,8]naphthyridines 20, pyrimido[5′,4′:6,7][1,8]naphthyridino[4,3‐b][1,5]benzodiazepines 21, dipyrimido[4,5‐b:4′,5′‐f][1,8]naphthyridines 22 and dipyrimido [4,5‐b:5′,4′‐g][1,8] naphthyridines 23 have also been generated in this study. J. Heterocyclic Chem., (2010).
Modelling mass analyzer performance with fields determined using the boundary element method
Authors: Gibson J. Raymond , Evans Kenneth G. , Taylor Stephen 
Published: March 2010

AbstractComputer modelling is widely used in the design of mass analysers to evaluate proposed designs and determine the effects of manufacturing imperfections. For quadrupole mass filters and ion traps, the models require accurate values of the electric field throughout the regions of the analyser in which ions travel. Most published results using models to predict mass analyser behaviour use electric fields computed with finite element (FE) or finite difference (FD) method. However, the boundary element method (BEM) is capable of achieving the same, or higher, accuracy with both computation times and memory requirements that are at least an order of magnitude less than those required by FE and FD methods. In this paper, electric field evaluation is performed using the BEM formulated in a manner described by previous workers; modifications to their method are described, which lead to higher accuracy field values. Simultaneous equation solution techniques are incorporated, which avoid solutions that are physically not realistic. The performance of linear quadrupole mass spectrometers with hyperbolic, circular and planar section electrodes has been determined using fields computed using these methods and compared with previous results obtained by alternative field computation techniques and with experiment. Behaviour of an ion trap mass spectrometer with circular symmetry has also been investigated. The results demonstrate that in each case using the BEM to determine the fields produces the observed behaviour. Copyright © 2010 John Wiley & Sons, Ltd.
Double‐blind study of pardoprunox, a new partial dopamine agonist, in early Parkinson's disease
Authors: Bronzova Juliana , Sampaio Cristina , Hauser Robert A. , Lang Anthony E. , Rascol Olivier , Theeuwes Ad , van de Witte Serge V. , van Scharrenburg Guus ,   on behalf of the Bruegel Study Group
Published: March 2010

AbstractThis study examined the efficacy and safety of the partial dopamine agonist, pardoprunox (SLV308), in the treatment of patients with early Parkinson's disease (PD). Patients were randomized to receive pardoprunox (n = 69) or placebo (n = 70). Pardoprunox was titrated to each patient's optimal dose (9–45 mg/d) over 2 to 6 weeks and then maintained at this dose for a further 3 weeks. Concomitant anti‐Parkinson treatment was not permitted. In the primary analysis, Unified PD Rating Scale (UPDRS)‐Motor score was improved in pardoprunox‐treated patients (overall mean dose 23.8 mg/d; −7.3 points), as compared with placebo (−3.0 points; P = 0.0001), from baseline to end point. At end point, there were more responders (≥30% reduction in UPDRS‐Motor score) in the pardoprunox group (50.7%) than in the placebo group (15.7%; P < 0.0001). In other secondary analyses, UPDRS‐activities of daily living (ADL) and ‐ADL+Motor scores were also significantly more improved in the pardoprunox group. Nausea was reported by 32 of 68 (47.1%) pardoprunox‐treated patients (vs. 3/70, 4.3%, placebo‐treated patients), with dizziness, somnolence, headache, and asthenia also reported by ≥10 patients. In this exploratory proof‐of‐concept study, pardoprunox significantly improved motor function in patients with early PD. The efficacy and safety profile of pardoprunox justifies its further investigation in PD. © 2010 Movement Disorder Society
Substantia nigra echogenicity in progressive supranuclear palsy
Authors: Ebentheuer Jens , Canelo Monica , Trautmann Ellen , Trenkwalder Claudia 
Published: March 2010

AbstractA normoechogenic substantia nigra (SN) is a typical finding in transcranial sonography in patients with progressive supranuclear palsy (PSP), whereas in patients with Parkinson's disease a hyperechogenic SN is characteristic. A recent classification scheme recommends the differentiation of PSP patients into those with Richardson's syndrome (RS) and those with PSP‐Parkinsonism (PSP‐P). We investigated 34 PSP patients (27 RS, 7 PSP‐P) with ultrasound of the substantia nigra in search of differentiations in the two groups. We found that most of the PSP‐P patients, according to recently published criteria, had a hyperechogenic SN (6 of 7): right (cm2) median 0.22, 25% percentile 0.21 and 75% percentile 0.36 (cm2); left (cm2) median 0.21, 25% percentile 0.20 and 75% percentile 0.30 and a normal third ventricle (mean mm) ±SD: 7.1 ± 2.43). In RS patients a normoechogenic SN (26 of 27) and an enlarged third ventricle (mean mm) ±SD: 10.3 ± 2.41) was found. These differences may elucidate the pathological differences of RS and PSP‐P. © 2010 Movement Disorder Society
Prevention of lymphatic injuries in surgery
Authors: Francesco Boccardo , Corrado Campisi , Giuseppe Murdaca , Emanuela Benatti , Chiara Boccardo , Francesco Puppo , Corradino Campisi 
Published: March 2010

AbstractBackground:The problem of prevention of lymphatic injuries in surgery is extremely important if we think about the frequency of both early complications such as lymphorrhea, lymphocele, wound dehiscence, and infections and late complications such as lymphangites and lymphedema. Nowadays, it is possible to identify risk patients and prevent these lesions or treat them at an early stage. This article helps to demonstrate how it is important to integrate diagnostic and clinical findings to better understand how to properly identify risk patients for lymphatic injuries and, therefore, when it is useful and proper to do prevention.Methods:Authors report their experiences in the prevention and treatment of lymphatic injuries after surgical operations and trauma. After an accurate diagnostic approach, prevention is based on different technical procedures among which microsurgical procedures. It is very important to follow‐up the patient not only clinically but also by lymphoscintigraphy.Results and Conclusions:It was identified a protocol of prevention of secondary limb lymphedema that included, from the diagnostic point of view, lymphoscintigraphy and, as concerns therapy, it also recognized a role to early microsurgery. It is necessary to accurately follow‐up the patient who has undergone an operation at risk for the appearance of lymphatic complications and, even better, to assess clinically and by lymphoscintigraphy the patient before surgical operation. © 2010 Wiley‐Liss, Inc. Microsurgery, 2010.
1H‐, 13C‐, and 15N‐NMR chemical shifts for selected glucosides and ribosides of aromatic cytokinins
Authors: Vícha Jan , Maloň Michal , Veselá Petra , Humpa Otakar , Strnad Miroslav , Marek Radek 
Published: March 2010

AbstractThe 1H and 13C NMR resonances of 16 purine glucosides were assigned by a combination of one‐ and two‐dimensional NMR experiments, including gs‐COSY, gs‐HSQC, and gs‐HMBC, in order to characterize the effect of substituent and the position of glucose unit on the NMR chemical shifts. In addition, 15N NMR chemical shifts for selected derivatives were investigated by using 1H15N chemical shift correlation techniques. To map the influence of sugar moiety on the directly bonded nitrogen atom, selected N9‐glucosides and their ribose analogs were compared. Characteristic long‐range 1H15N coupling constants, measured by using 1H15N gradient‐selected single‐quantum multiple bond correlation (GSQMBC), are also reported and discussed. All compounds investigated here belong to cytokinins, an important group of plant hormones. Copyright © 2010 John Wiley & Sons, Ltd.
Distribution and mobility of phosphates and sodium ions in cheese by solid‐state 31P and double‐quantum filtered 23Na NMR spectroscopy
Authors: Gobet Mallory , Rondeau‐Mouro Corinne , Buchin Solange , Le Quéré Jean‐Luc , Guichard Elisabeth , Foucat Loïc , Moreau Céline 
Published: March 2010

AbstractThe feasibility of solid‐state magic angle spinning (MAS) 31P nuclear magnetic resonance (NMR) spectroscopy and 23Na NMR spectroscopy to investigate both phosphates and Na+ ions distribution in semi‐hard cheeses in a non‐destructive way was studied. Two semi‐hard cheeses of known composition were made with two different salt contents. 31P Single‐pulse excitation and cross‐polarization MAS experiments allowed, for the first time, the identification and quantification of soluble and insoluble phosphates in the cheeses. The presence of a relatively ‘mobile’ fraction of colloidal phosphates was evidenced. The detection by 23Na single‐quantum NMR experiments of all the sodium ions in the cheeses was validated. The presence of a fraction of ‘bound’ sodium ions was evidenced by 23Na double‐quantum filtered NMR experiments. We demonstrated that NMR is a suitable tool to investigate both phosphates and Na+ ions distributions in cheeses. The impact of the sodium content on the various phosphorus forms distribution was discussed and results demonstrated that NMR would be an important tool for the cheese industry for the processes controls. Copyright © 2010 John Wiley & Sons, Ltd.
Theoretical study of bifurcated hydrogen bonding effects on the 1J(N,H), 1hJ(N,H), 2hJ(N,N) couplings and 1H, 15N shieldings in model pyrroles
Authors: Afonin Andrei V. , Vashchenko Alexander V. 
Published: March 2010

AbstractAccording to the density functional theory calculations, the X···H···N (XN, O) intramolecular bifurcated (three‐centered) hydrogen bond with one hydrogen donor and two hydrogen acceptors causes a significant decrease of the 1hJ(N,H) and 2hJ(N,N) coupling constants across the NH···N hydrogen bond and an increase of the 1J(N,H) coupling constant across the NH covalent bond in the 2,5‐disubsituted pyrroles. This occurs due to a weakening of the NH···N hydrogen bridge resulting in a lengthening of the N···H distance and a decrease of the hydrogen bond angle at the bifurcated hydrogen bond formation. The gauge‐independent atomic orbital calculations of the shielding constants suggest that a weakening of the NH···N hydrogen bridge in case of the three‐centered hydrogen bond yields a shielding of the bridge proton and deshielding of the acceptor nitrogen atom. The atoms‐in‐molecules analysis shows that an attenuation of the 1hJ(N,H) and 2hJ(N,N) couplings in the compounds with bifurcated hydrogen bond is connected with a decrease of the electron density ρH···N at the hydrogen bond critical point and Laplacian of this electron density ∇2ρH···N. The natural bond orbital analysis suggests that the additional NH···X interaction partly inhibits the charge transfer from the nitrogen lone pair to the σ*NH antibonding orbital across hydrogen bond weakening of the 1hJ(N,H) and 2hJ(N,N) trans‐hydrogen bond couplings through Fermi‐contact mechanism. An increase of the nitrogen s‐character percentage of the NH bond in consequence of the bifurcated hydrogen bonding leads to an increase of the 1J(N,H) coupling constant across the NH covalent bond and deshielding of the hydrogen donor nitrogen atom. Copyright © 2010 John Wiley & Sons, Ltd.
Quantitative proteomics study of breast cancer cell lines isolated from a single patient: Discovery of TIMM17A as a marker for breast cancer
Authors: Xu Xiaoen , Qiao Meng , Zhang Yang , Jiang Yinghua , Wei Ping , Yao Jun , Gu Bo , Wang Yaqi , Lu Jing , Wang Zhigang , Tang Zhaoqing , Sun Yihong , Wu Wenshu , Shi Qian 
Published: March 2010

AbstractThe proteins involved in breast cancer initiation and progression are still largely elusive. To gain insights into these processes, we conducted quantitative proteomic analyses with 21T series of breast cell lines, which include a normal, primary tumor and a metastatic tumor that were isolated from a single patient. Stable isotope labeling of amino acid in cell culture followed by LC‐MS/MS analysis was performed and deregulated proteins were identified using statistical analysis. Gene ontology analysis revealed that proteins involved in metabolic processes were the most deregulated in both tumorigenesis and metastasis. Interaction network analysis indicated that ERBB2 signaling played a critical role in tumorigenesis. In addition to known markers such as ERBB2 and E‐cadherin, novel markers, including BRP44L, MTHFD2 and TIMM17A, were found to be overexpressed in 21T breast cancer cells and verified in additional breast cell lines. mRNA expression analysis as well as immunohistochemistry analysis in breast cancer tissues indicated that expression level of TIMM17A was directly correlated with tumor progression, and survival analysis suggested that TIMM17A was a powerful prognosis factor in breast cancer. More interestingly, overexpression and siRNA knockdown experiments indicated an oncogenic activity of TIMM17A in breast cancer. Our study provides a list of potential novel markers for breast cancer tumorigenesis and metastasis using a unique cell model. Further studies on TIMM17A as well as other markers on the list may reveal mechanisms that result in more effective therapeutics for cancer treatment.
Identification of toxicological biomarkers of di(2‐ethylhexyl) phthalate in proteins secreted by HepG2 cells using proteomic analysis
Authors: Choi Seonyoung , Park So‐Young , Jeong Ji , Cho Eunkyung , Phark Sohee , Lee Min , Kwak Dongsub , Lim Ji‐Youn , Jung Woon‐Won , Sul Donggeun 
Published: March 2010

AbstractThe effects of di(2‐ethylhexyl) phthalate (DEHP) on proteins secreted by HepG2 cells were studied using a proteomic approach. HepG2 cells were exposed to various concentrations of DEHP (0, 2.5, 5, 10, 25, 50, 100, and 250 μM) for 24 or 48 h. 3‐(4,5‐dimethylthiazol‐2‐yl)‐2,5‐diphenyl tetrazolium bromide (MTT) and comet assays were then conducted to determine the cytotoxicity and genotoxicity of DEHP, respectively. The MTT assay showed that 10 μM DEHP was the maximum concentration that did not cause cell death. In addition, the DNA damage in HepG2 cells exposed to DEHP was found to increase in a dose‐ and time‐dependent fashion. Proteomic analysis using two different pI ranges (4–7 and 6–9) and large size 2‐DE revealed the presence of 2776 protein spots. A total of 35 (19 up‐ and 16 down‐regulated) proteins were identified as biomarkers of DEHP by ESI‐MS/MS. Several differentiated protein groups were also found. Proteins involved in apoptosis, transportation, signaling, energy metabolism, and cell structure and motility were found to be up‐ or down‐regulated. Among these, the identities of cystatin C, Rho GDP inhibitor, retinol binding protein 4, gelsolin, DEK protein, Raf kinase inhibitory protein, triose phosphate isomerase, cofilin‐1, and haptoglobin‐related protein were confirmed by Western blot assay. Therefore, these proteins could be used as potential biomarkers of DEHP and human disease associated with DEHP.
An NMR investigation of the existence of halide and carboxylate co‐solute effects on the rotational barrier about the CN bonds in urea and thiourea
Authors: Gerken James B. , Ross Scott 
Published: March 2010

AbstractRotational barriers of the NH2 group in thiourea and benzylurea in solution become slightly larger in the presence of anionic hydrogen‐bond acceptors. The interactions between the NH bond and different anions were investigated in acetonitrile solution using 1H{14N} variable‐temperature NMR. Line‐shape analyses of the spectra show a weakly anion‐dependent increase in ΔG‡ of rotation, with benzoate having the strongest effect and iodide the weakest. Hydrogen‐bonding acidities of benzylurea and thiourea were also measured on the Abraham solute hydrogen‐bond acidity scale by proton NMR. Copyright © 2010 John Wiley & Sons, Ltd.
Theoretical features of macrocyclization equilibria and their application on transacetalation based dynamic libraries
Authors: Di Stefano Stefano 
Published: March 2010

AbstractThe theoretical treatment of macrocyclization reactions under thermodynamic control is overviewed in the light of recent growing interest toward Dynamic Combinatorial Chemistry (DCC). The rules governing the equilibrium processes in Dynamic Library (DL) under conditions of perfect mass balance are illustrated. Data related to transacetalation reactions of cyclophane formaldehyde acetals are thoroughly discussed as remarkable examples of systems where experiments and theory make a good match. Copyright © 2010 John Wiley & Sons, Ltd.
Proteome analysis of a plasma membrane‐enriched fraction at the placental feto‐maternal barrier
Authors: Zhang Qi , Schulenborg Thomas , Tan Tao , Lang Barbara , Friauf Eckhard , Fecher‐Trost Claudia 
Published: March 2010

AbstractPurpose: We want to identify proteins that are part of or associated with the plasma membrane of the human feto‐maternal barrier, which is crucially important for nutrient, gas, and waste exchange between the mother and the fetus. All transfer processes occur through one specialized endothelial cell layer, the multinuclear syncytiotrophoblast (STB). Specifically, the apical plasma membrane of the STB interacts with the maternal blood and is the site of initial transport processes across the placenta.Experimental design: We used a proteomic approach that employed the enrichment of apical STB membranes isolated from healthy placentae by ultracentrifugation and saccharose gradient centrifugation steps in combination with 1‐D SDS‐PAGE and ESI‐MS analysis.Results: We identified 296 different proteins, 175 of which were integral and peripheral membrane proteins, partially containing 1–12 transmembrane domains or lipid anchors. One hundred and sixty‐one proteins (54%) were allocated to the plasma membrane.Conclusions and clinical relevance: A high number of transporters, receptors, and proteins involved in signal transduction processes and vesicular trafficking were identified for the first time at the feto‐maternal barrier. Our results are valuable sources for further studies of the cell physiology of the healthy placenta at the time of birth or the pathophysiology of several pregnancy disorders.
Improving the solubility of anti‐LINGO‐1 monoclonal antibody Li33 by isotype switching and targeted mutagenesis
Authors: Pepinsky R. Blake , Silvian Laura , Berkowitz Steven A. , Farrington Graham , Lugovskoy Alexey , Walus Lee , Eldredge John , Capili Allan , Mi Sha , Graff Christilyn , Garber Ellen 
Published: March 2010

AbstractMonoclonal antibodies (Mabs) are a favorite drug platform of the biopharmaceutical industry. Currently, over 20 Mabs have been approved and several hundred others are in clinical trials. The anti‐LINGO‐1 Mab Li33 was selected from a large panel of antibodies by Fab phage display technology based on its extraordinary biological activity in promoting oligodendrocyte differentiation and myelination in vitro and in animal models of remyelination. However, the Li33 Fab had poor solubility when converted into a full antibody in an immunoglobulin G1 framework. A detailed analysis of the biochemical and structural features of the antibody revealed several possible reasons for its propensity to aggregate. Here, we successfully applied three molecular approaches (isotype switching, targeted mutagenesis of complementarity determining region residues, and glycosylation site insertion mutagenesis) to address the solubility problem. Through these efforts we were able to improve the solubility of the Li33 Mab from 0.3 mg/mL to >50 mg/mL and reduce aggregation to an acceptable level. These strategies can be readily applied to other proteins with solubility issues.
H2+ dynamical properties in the electronic states 7jσ, 8jσ, 8kσ, 7iπ, and 8jp
Authors: Kiametis Alessandra S. , Matheus Thiago A. M. , Fonseca A. L. A. , Silva Geraldo Magela E , Gargano Ricardo 
Published: March 2010

AbstractWe have theoretically calculated the H dynamical properties in the electronic states 7jσ, 8jσ, 8kσ, 7iπ, and 8jπ. More precisely, we have evaluated the H rovibrational energies, ωe, ωexe, ωeye, and γe using electronic energies obtained from the solution of Hamilton–Jacobi equation in association with the series established by Wind–Jaffe. The ωe calculated values are in a good accordance with theoretical data available in the literature. Furthermore, the H rovibrational energies, ωexe, ωeye, and γe values are shown here for the first time in the literature. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Characterization of acidity in [B], [Al], and [Ga] isomorphously substituted ZSM‐5: Embedded DFT/UFF approach
Authors: Jungsuttiwong Siriporn , Lomratsiri Jarun , Limtrakul Jumras 
Published: March 2010

AbstractThe structure and electronic properties of the Brønsted acid site in B, Al or Ga isomorphously substituted ZSM‐5 zeolites were studied by using quantum cluster and embedded ONIOM approaches. In the former approach, zeolites are modeled by 5T and 12T quantum clusters, where T represents a Si or Al atom. In the latter model, called “Embedded ONIOM”, the long‐range interactions of the zeolite lattice beyond the 12T quantum cluster is included via optimized point charges added to the ONIOM(B3LYP/6‐31G(d,p):UFF). Inclusion of the extended zeolitic framework covering the nanocavity has an effect on the structure and adsorption properties. We found that the OH distances and v OH of the acidic proton in zeolite obtained from both models can predict the trend of acid strength as: B‐ZSM‐5 < Ga‐ZSM‐5 < Al‐ZSM‐5, which is in very good agreement with the experimental sequence. Furthermore, the PA data calculated from E‐ONIOM is also consistent with the experimental trend: B‐ZSM‐5 < Ga‐ZSM‐5 < Al‐ZSM‐5. It has, therefore, been demonstrated that our embedded ONIOM model provides accurate performance and can be one of the useful and affordable methods for future mechanistic studies involving petrochemical reactions. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011