bluuebunny/crossref_metadata_2025_split huggingface dataset:
A Glycosylated Nitric Oxide Donor, β‐Gal‐NONOate, and its Site‐specific Antitumor Activity
Authors: Chen Chang , Shi Yanqiu , Li Song , Qi Qingsheng , Gu Li , Song Jing , Wang Peng George 
Published: June 2006

AbstractSo far, nitric oxide (NO) donors have been applied to various aspects of antitumor therapy. To selectively sensitize tumor cells and avoid unwanted side effects, we recently synthesized a β‐galactosidase‐activatable NO‐releasing compound, β‐galactosyl‐pyrrolidinyl diazeniumdiolate (β‐Gal‐NONOate). In this study, we first verified its superiority over its parent diazeniumdiolate (NONOate) in terms of targeted intracellular NO‐releasing and antitumor activity with 9L/LacZ cells (rat glioma cell line 9L with transformed LacZ gene) in vitro. β‐Gal‐NONOate only released NO when hydrolyzed by induced β‐galactosidase in 9L/LacZ cells, which led to its more powerful cytotoxicity than that of NONOate. The results showed that β‐Gal‐NONOate produced higher NO levels than NONOate in 9L/LacZ cells at equal concentration, and hence induced optimal NO levels for antitumor activity. However, in 9L cells, β‐Gal‐NONOate showed less toxicity than NONOate. Therefore, it is demonstrated that β‐Gal‐NONOate is a site‐specific prodrug for targeting NO intracellularly as a β‐galactosidase‐sensitive NO donor, and it is also expected to be a promising probe in numerous experimental settings and a potential therapeutic drug for antitumor treatment.
Synthesis of β‐Hydroxypropanoic Acid Derivatives as Potential Anti‐inflammatory, Analgesic and Antimicrobial Agents
Authors: Abdel‐Rahman Hamdy M. , Hussein Mostafa A. 
Published: June 2006

AbstractA series of new 3‐(substituted) 3‐hydroxy‐propanoic acid ethyl esters 1a–c, hydrazides 2a–c, thiosemicarbazides 3a–f, and semicarbazides 3g, 3h has been synthesized. Cyclization of compounds 3a–d in basic medium yielded 1,2,4‐triazole‐5‐thiones 4a–d. On the other hand, reaction of hydrazides 2a–c with CS2 in basic medium afforded 1,3,4‐oxadiazole‐5‐thiones 5a–c. All the synthesized compounds were characterized by their physical and spectral analyses data. The newly synthesized compounds were evaluated for their anti‐inflammatory, analgesic, and antimicrobial activities. Compounds 1c, 3g, 4a, 4b, 4c, and 5c exhibited comparable anti‐inflammatory activity to that of indomethacin and compounds 1c, 4c, and 5c were more analgesics than acetyl salicylic acid. Compounds 4b, 4c, and 5c showed superior GI safety profile (33.3%, 33.3% and 50.0% ulceration) than that of indomethacin (100% ulceration) at 100 mg/kg oral dose. Compounds 4b, 4c, and 5c were also non‐toxic with a median lethal dose (LD50) up to 200 mg/kg. The antibacterial and antifungal screenings identified compounds 3c, 4b, 4d, 5a, and 5b as the most effective against a variety of tested microorganisms.
A priori step size adaptation for the simulation of non‐smooth systems
Authors: Pfau Ralf Uwe 
Published: June 2006

AbstractThe simulation of technical system include systems with discontinuities, jumps, discrete variables, slip–stick‐changes and similar. The solution of those systems with standard ODE solvers normally leads to a break‐down in the efficiency due to the changes in the systems which causes the step size selection rule to perform poorly. We present a strategy how to modify the standard step size selection with a priori information from the system to react on the upcoming change. This improves the efficiency and accuracy of the solution.Copyright © 2006 John Wiley & Sons, Ltd.
IGHV gene insertions and deletions in chronic lymphocytic leukemia: “CLL‐biased” deletions in a subset of cases with stereotyped receptors
Authors: Belessi Chrysoula J. , Davi Frédéric B. , Stamatopoulos Kostas E. , Degano Massimo , Andreou Thanassis M. , Moreno Carol , Merle‐Béral Hélène , Crespo Marta , Laoutaris Nikolaos P. , Montserrat Emili , Caligaris‐Cappio Federico , Anagnostopoulos Achilles Z. , Ghia Paolo 
Published: June 2006

AbstractNucleotide insertions/duplications or deletions in immunoglobulin heavy chain genes have been found in 24/760 patients (3.15%) with chronic lymphocytic leukemia (CLL). In 21/24 cases, the inserted/duplicated or lost nucleotides occurred in multiples of 3; therefore, the original reading frame was maintained and a potentially intact receptor was coded. The pattern and location of insertions/duplications or deletions in CLL and their restriction to mutated IGHV rearranged genes strongly suggests that they resulted from somatic hypermutation. Their incidence in CLL is consistent with previous reports in normal, auto‐reactive and neoplastic human B cells, thus seemingly indicating that these modifications generally arise without any particular disease‐specific associations. A striking exception to this rule was identified in CLL IGHV3‐21‐expressing cases: one amino acid was deleted from the CDR2 region in 16/63 (25.4%) mutated CLL IGHV3‐21 sequences (including public database‐derived IGHV3‐21 CLL cases + the present series) vs. only 2/257 (0.78%) public database‐derived mutated non‐CLL IGHV3‐21 sequences; 15/16 CLL IGHV3‐21 sequences carrying this deletion belonged to a subset with unique, shared HCDR3 and light chain CDR3 motifs. This finding further supports the idea of selective antigenic pressures playing a pathogenetic role in some CLL cases.
Plasmacytoid dendritic cell activation by foot‐and‐mouth disease virus requires immune complexes
Authors: Guzylack‐Piriou Laurence , Bergamin Fabio , Gerber Markus , McCullough Kenneth C. , Summerfield Artur 
Published: June 2006

AbstractNatural IFN‐producing cells (NIPC), also called plasmacytoid dendritic cells, represent an essential component of the innate immune defense against infection. Despite this, not much is known about the pathways involved in their activation by non‐enveloped viruses. The present study demonstrates that the non‐enveloped foot‐and‐mouth disease virus (FMDV) cannot stimulate IFN‐α responses in NIPC, unless complexed with FMDV‐specific immunoglobulins. Stimulation of NIPC with such immune complexes employs FcγRII ligation, leading to strong secretion of IFN‐α. In contrast to the stimulation of NIPC by many enveloped viruses, FMDV induction of IFN‐α production requires live virus. It is necessary for the virus to initiate its replicative cycle. Moreover, it is an abortive replication, as witnessed by the decrease of dsRNA levels and viral titers with time post infection. Sensitivity of the NIPC stimulation to wortmannin and chloroquin, but not leupeptin, indicates an essential role for the pre‐lysosomal stage endosomal compartment. In conclusion, the present study demonstrates that immune complexes provide the means for a non‐interferogenic virus to induce IFN‐α responses by NIPC. This indicates an important link between NIPC and antibodies in immune responses against non‐enveloped viruses such as FMDV.
Anti‐coreceptor antibodies profoundly affect staining with peptide‐MHC class I and class II tetramers
Authors: Wooldridge Linda , Scriba Thomas J. , Milicic Anita , Laugel Bruno , Gostick Emma , Price David A. , Phillips Rodney E. , Sewell Andrew K. 
Published: June 2006

AbstractThe T cell coreceptors CD8 and CD4 bind to invariable regions of peptide‐MHC class I (pMHCI) and class II (pMHCII) molecules, respectively, and facilitate antigen recognition by a number of mechanisms. It is established that some antibodies (Ab) specific for the CD8 molecule, which stabilizes TCR/pMHCI interactions, can alter the binding of pMHCI tetramers to cell surface TCR. In contrast, the extremely weak pMHCII/CD4 interaction does not stabilize TCR/pMHCII interactions or contribute to cognate tetramer binding; consequently, it is assumed that anti‐CD4 Ab do not affect pMHCII binding. Here, we used a panel of point‐mutated HLA A2 molecules with a range of affinities for CD8 spanning over three orders of magnitude to demonstrate that anti‐CD8 Ab‐mediated inhibition of pMHCI tetramer binding and cognate T cell activation correlates directly with the strength of the pMHCI/CD8 interaction. Further, some anti‐CD4 Ab were found to block pMHCII tetramer binding; these effects were also paralleled in T cell activation assays. In sum, these data challenge the assertion that anti‐coreceptor Ab exert their effects on T cell activation and pMHC binding solely by blocking pMHC/coreceptor interactions.
Fluoromethyl Cations and Group XIV Congeners AHnF3 – n+ (A = Si, Ge, Sn, Pb; n = 0–2): From Covalent Structures to Ion‐Molecule Complexes
Authors: Antoniotti Paola , Borocci Stefano , Bronzolino Nicoletta , Giordani Maria , Grandinetti Felice 
Published: June 2006

AbstractAb initio calculations at the MP2 and CCSD(T) level of theory (triple‐zeta quality basis sets for Si and Ge and effective core potentials plus DZ valence basis sets for tin and lead) have been performed to investigate the geometries, harmonic frequencies and relative stabilities of the (Si,H,F)+, (Ge,H,F)+, (Si,F3)+, (Ge,F3)+ and (A,Hn,F3 – n)+ (A = Si, Ge, Sn, Pb; n = 1 and 2) isomeric ions. While the H–Si–F+, F–SiH2+, H–SiF2+ and SiF3+ covalent structures are invariably predicted as the most stable isomers, the Ge+–(HF), FA+–(H2) and FA+–(HF) complexes (A = Ge, Sn, Pb) are the global minima on the potential energy surfaces, more stable than the corresponding covalent structures by up to some tens of kilocalories per mole. For tin and lead, the HA+–(HF) isomeric ions are also significantly more stable than F–AH2+ (A = Sn and Pb). Compared with the parent group XIV hydrides (A,H3)+, investigated so far by Schleyer and co‐workers (J. Am. Chem. Soc. 1996, 118, 12154–12158) and found to possess, for A = Sn and Pb, energetically favoured HA+–(H2) connectivities, the structural switch from covalent structures to ion‐dipole complexes occurs, therefore, even earlier. This suggests that the “regular” covalent connectivity of even the simplest AH2X+ or AHX2+ cations of group XIV cannot be taken for granted, and, especially for germanium, tin and lead, the role of ion‐molecule complexes must be carefully investigated. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)
Triple‐Decker Transition‐Metal Complexes (CnHn)M(B6C)M(CnHn) (M = Fe, Ru, Mn, Re; n = 5, 6) Containing Planar Hexacoordinate Carbon Atoms (Eur. J. Inorg. Chem. 13/2006)
Authors: Li Si‐Dian , Miao Chang‐Qing , Ren Guang‐Ming , Guo Jin‐Chang 
Published: June 2006

AbstractThe cover picture shows the structure and IR spectrum of a novel triple‐decker complex (C5H5)Fe(B6C)Fe(C5H5) obtained by density functional calculations. Similar results on a series of (CnHn)M(B6X)M(CnHn) (M = Fe, Ru, Mn, Re; X = B, C, N; n = 5, 6) complexes containing planar hexacoordinate carbon or other nonmetal atoms at the centers of the B6X middle‐deckers were also obtained. Natural orbital analyses indicate that the nonmetal centers X follow the octet rule in these complexes, and effective d–π coordination interactions exist between the partially filled Fe 3d orbitals and the delocalized π orbitals of the three parallel ligands. This work provides strong theoretical evidence to facilitate future experimental characterization of the long‐sought planar hexacoordinate carbon atom and expands the structural domain of traditional sandwich‐type transition‐metal complexes. Details are discussed in the article by S.‐D. Li et al. on p. 2567 ff.
Complete Chiral Induction from Enantiopure 1,2‐Diamines to Benzophenone‐Based Achiral Bisphosphane Ligands in Noyori‐Type RuII Catalysts
Authors: Jing Qing , Sandoval Christian A. , Wang Zheng , Ding Kuiling 
Published: June 2006

AbstractWe report the design and synthesis of a novel class of RuII catalysts (3) composed of achiral benzophenone‐based bisphosphane ligands and enantiopure 1,2‐diamines for the asymmetric hydrogenation of aryl ketones. The developed catalysts show excellent enantioselectivities (up to 97 % ee) and activities (up to S/C = 10,000) in the hydrogenation of a variety of aromatic ketones.Complete chiral induction from the enantiopure 1,2‐diamine to the achiral bisphosphane ligand was observed. The coordination of the C=O moiety in 3 to the cationic RuII center is considered to be of key importance in providing a higher thermodynamic and kinetic rotation barrier for the flexible bisphosphane ligand, resulting in the preferential formation of only one diastereomer, and thus explaining the high enantioselectivity of the catalyst. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)
New Proton‐Sponge‐Like Macrocyclic Compound: Synergistic Hydrogen Bonds of Aminopyridine
Authors: Kanbara Takaki , Suzuki Yutaka , Yamamoto Takakazu 
Published: June 2006

AbstractN,N′,N″‐Tris(p‐tolyl)azacalix[3](2,6)pyridine (1) that shows a high proton affinity (pKBH+ = 23.1 in CD3CN) has been classified as a new type of proton‐sponge‐like compound. X‐ray crystallography reveals that 1 is ideal for accommodating a single proton in its cavity. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)
Micellar electrokinetic capillary chromatographic method for the separation and quantitation of multiple amino acids as naphthoxy derivatives in pharmaceutical formulations
Authors: Ho Yu‐Hsiang , Wu Hsin‐Lung 
Published: June 2006

AbstractThe MEKC method is described for the quantitative analysis of 17 amino acids (AA) in pharmaceutical products. The method is based on simply derivatizing the AA with (2‐naphthoxy)acetyl chloride under mild conditions. The resulting derivatives were separated by MEKC with borate buffer (35 mM; pH 9.50) including 150 mM SDS at the applied voltage of 25 kV in an uncoated capillary (effective length, 40 cm) and monitored by UV at 230 nm. The detection limits of the amino acid derivatives were in the range of 3.0–8.0 µM (S/N = 3, injection 5.0 s, 6 895 Pa). The precision (RSD) and accuracy (relative error) of the method for intra‐ and interday analyses of the analytes are all below 5.2%. The amino acid derivatives are stable at room temperature for 33 h studied and the molar absorptivity of the alanine derivative (used as a model) is stable over a wide pH range of 3.00–12.00. This is favorable for monitoring the derivatives in various pH by CE or LC. Application of the method to the analysis of multiple AA in a liquid injection formulation proved satisfactory.
Comparative studies on the analysis of urinary trypsin inhibitor (ulinastatin) preparations
Authors: Matsuno Yu‐ki , Nakamura Hitomi , Kakehi Kazuaki 
Published: June 2006

AbstractUrinary trypsin inhibitor (ulinastatin) is a characteristic protein pharmaceutical which contains both glycosaminoglycans and N‐linked glycans in its molecule and has been used for treatment of acute pancreatitis. The comparability of ulinastatin preparations of different lots or from different companies was studied by using conventional analytical approaches such as SDS‐PAGE, cellulose acetate membrane electrophoresis, and HP size‐exclusion chromatography (SEC) and also by using newly developed techniques such as CE and MALDI‐TOF MS. The methods using SEC and SDS‐PAGE according to The Japanese Pharmacopoeia showed similar molecular masses for two different preparations, and the estimated molecular masses were significantly different from those observed with MALDI‐TOF MS. We also showed that the electrophoretic methods using cellulose acetate membrane electrophoresis and CE can be used for comparability assessments of ulinastatin preparations. In addition, we analyzed the unsaturated disaccharides derived from glycosaminoglycan (chondroitin 4‐sulfate chain) and N‐linked oligosaccharides attached to ulinastatin by CE after releasing them by enzymatic digestion followed by fluorescent labeling with 2‐aminoacridone and 2‐aminobenzoic acid, respectively. The results indicated that carbohydrate chains are important as markers for comparability assessments of ulinastatin pharmaceutical preparations.
Why not using capillary electrophoresis in drug analysis?
Authors: Holzgrabe Ulrike , Brinz Daniela , Kopec Susanne , Weber Christine , Bitar Yaser 
Published: June 2006

AbstractCE and related methods are well‐established techniques in the analysis of biomolecules, such as DNA and proteins. Even though CE is a rather good alternative to HPLC for the evaluation of the impurity profile and the enantiomeric purity of a drug, it is rarely applied. This might be due to the reservation of national licensing authorities and the pharmacopoeia commissions for several reasons. In this review containing some experimental data we report on several drug examples which demonstrate the superiority of CE over HPLC in special cases, i.e., in the analysis of antibiotics, amino acids and peptides, and the determination of enantiomeric purity. However, in order to make the CE techniques more suitable for pharmacopoeial purposes the general methods describing separation methods have to be complemented with the adjustment of the electrophoretic conditions being necessary to satisfy the system suitability criteria without fundamentally modifying the methods. Taken together CE should be more often applied in drug quality control.
Capillary electrophoresis for the analysis of small‐molecule pharmaceuticals
Authors: Altria Kevin , Marsh Alex , Sänger‐van de Griend Cari 
Published: June 2006

AbstractThis paper reviews the application of CE to the analysis of small‐molecule pharmaceuticals. The areas of pharmaceutical analysis covered are enantiomer separation, the analysis of small molecules such as amino acids or drug counter‐ions, pharmaceutical assay, determination of related substances and physicochemical measurements such as log P and pKa of compounds. The different electrophoretic modes available and their advantages for pharmaceutical analysis are described. Recent applications of CE for each subject area are tabulated with electrolyte details.
Pre‐ and post‐test mathematical modelling of a plan‐asymmetric reinforced concrete frame building
Authors: Fajfar Peter , Dolšek Matjaž , Marušić Damjan , Stratan Aurel 
Published: June 2006

AbstractPre‐ and post‐test analyses of the structural response of a three‐storey asymmetric reinforced concrete frame building were performed, aimed at supporting test preparation and performance as well as studying mathematical modelling. The building was designed for gravity loads only. Full‐scale pseudo‐dynamic tests were performed in the ELSA laboratory in Ispra. In the paper the results of initial parametric studies, of the blind pre‐test predictions, and of the post‐test analysis are summarized. In all studies a simple mathematical model, with one‐component member models with concentrated plasticity was employed. The pre‐test analyses were performed using the CANNY program. After the test results became available, the mathematical model was improved using an approach based on a displacement‐controlled analysis. Basically, the same mathematical model was used as in pre‐test analyses, except that the values of some of the parameters were changed. The OpenSees program was employed. Fair agreement between the test and numerical results was obtained. The results prove that relatively simple mathematical models are able to adequately simulate the detailed seismic response of reinforced concrete frame structures to a known ground motion, provided that the input parameters are properly determined. Copyright © 2006 John Wiley & Sons, Ltd.
A coupled finite volume method for the solution of flow processes on complex geometries
Authors: McBride D. , Croft T. N. , Cross M. 
Published: June 2006

AbstractCFD modelling of ‘real‐life’ thermo‐fluid processes often requires solutions in complex three‐dimensional geometries, which can result in meshes containing aspects that are badly distorted. Cell‐centred finite volume methods (CC‐FV), typical of most commercial CFD tools, are computationally efficient, but can lead to convergence problems on meshes that feature cells with highly non‐orthogonal shapes. The control volume‐finite element method (CVFE) uses a vertex‐based approach and handles distorted meshes with relative ease, but is computationally expensive. A combined vertex‐based—cell‐centre technique (CFVM), detailed in this paper, allows solutions on distorted meshes where purely cell‐centred solutions procedures fail. The method utilizes the ability of the vertex‐based approach to resolve the flow field on a distorted mesh, enabling well established cell‐centred physical models to be employed in the solution of other transported quantities. The vertex‐based flow code is verified against a manufactured 3D solution and error norms are compared on meshes with various degrees of distortion. The CFVM method is validated with benchmark solutions for thermally driven flow and turbulent flow. Finally, the method is illustrated on three‐dimensional turbulent flow over an aircraft wing on a distorted mesh where purely cell‐centred techniques fail. The CFVM is relatively straightforward to embed within generic CC based CFD tools allowing it to be employed in a wide variety of processing applications. Copyright © 2006 John Wiley & Sons, Ltd.
Parallel CFD fire modelling on office PCs with dynamic load balancing
Authors: Grandison A. J. , Galea E. R. , Patel M. K. , Ewer J. 
Published: June 2006

AbstractParallel processing techniques have been used in the past to provide high performance computing resources for activities such as Computational Fluid Dynamics. This is normally achieved using specialized hardware and software, the expense of which would be difficult to justify for many fire engineering practices. In this paper, we demonstrate how typical office‐based PCs attached to a local area network have the potential to offer the benefits of parallel processing with minimal costs associated with the purchase of additional hardware or software. A dynamic load balancing scheme was devised to allow the effective use of the software on heterogeneous PC networks. This scheme ensured that the impact between the parallel processing task and other computer users on the network was minimized thus allowing practical parallel processing within a conventional office environment. Copyright © 2006 John Wiley & Sons, Ltd.
An unsteady single‐phase level set method for viscous free surface flows
Authors: Carrica P. M. , Wilson R. V. , Stern F. 
Published: June 2006

AbstractThe single‐phase level set method for unsteady viscous free surface flows is presented. In contrast to the standard level set method for incompressible flows, the single‐phase level set method is concerned with the solution of the flow field in the water (or the denser) phase only. Some of the advantages of such an approach are that the interface remains sharp, the computation is performed within a fluid with uniform properties and that only minor computations are needed in the air. The location of the interface is determined using a signed distance function, and appropriate interpolations at the fluid/fluid interface are used to enforce the jump conditions. A reinitialization procedure has been developed for non‐orthogonal grids with large aspect ratios. A convective extension is used to obtain the velocities at previous time steps for the grid points in air, which allows a good estimation of the total derivatives. The method was applied to three unsteady tests: a plane progressive wave, sloshing in a two‐dimensional tank, and the wave diffraction problem for a surface ship, and the results compared against analytical solutions or experimental data. The method can in principle be applied to any problem in which the standard level set method works, as long as the stress on the second phase can be specified (or neglected) and no bubbles appear in the flow during the computation. Copyright © 2006 John Wiley & Sons, Ltd.