bluuebunny/crossref_metadata_2025_split huggingface dataset:
Metabolism of a novel antiangiogenic agent KR‐31831 in rats using liquid chromatography‐electrospray mass spectrometry
Authors: Kim Hui‐Hyun , Paek In Bok , Ji Hye Young , Lee Sunkyung , Yi Kyu Yang , Lee Hye Suk 
Published: August 2005

AbstractKR‐31831 ((2S,3R,4S)‐4‐(((1H‐imidazol‐2‐yl)methyl)(4‐chlorophenyl)amino)‐6‐amino‐2‐(dimethoxymethyl)‐2‐methyl‐3,4‐dihydro‐2H‐chromen‐3‐ol) is a novel antiangiogenic agent. In vitro and in vivo metabolism of KR‐31831 in rats has been investigated using LC‐MS and LC‐MS/MS analysis. Incubation of rat liver microsomes and hepatocytes with KR‐31831 produced three metabolites (M1–M3). M1, M2, and M3 were identified as N‐((1H‐imidazol‐2‐yl)methyl)‐4‐chlorobenzenamine, (2R,3R,4S)‐4‐(((1H‐imidazol‐2‐yl)methyl)(4‐chlorophenyl) amino)‐6‐amino‐2‐(hydroxymethyl)‐2‐methyl‐3,4‐dihydro‐2H‐chromen‐3‐ol, and N‐((2S,3R,4S)‐4‐(((1H‐imidazol‐2‐yl)methyl)(4‐chlorophenyl)amino)‐2‐(dimethoxymethyl)‐3‐hydroxy‐2‐methyl‐3,4‐dihydro‐2H‐chromen‐6‐yl)acetamide, respectively, by co‐chromatography with the authentic standards and by comparison with product ion spectra of the authentic standards. Those in vitro metabolites were also detected in bile, plasma, or urine samples after an intravenous administration of KR‐31831 to rats. The metabolic routes for KR‐31381 included the metabolism of acetal group to hydroxymethyl group (M2), N‐dealkylation to M1, and N‐acetylation at the 6‐amino group (M3).
Macrophages direct tumour histology and clinical outcome in a colon cancer model
Authors: Oosterling Steven J , van der Bij Gerben J , Meijer Gerrit A , Tuk Cornelis W , van Garderen Evert , van Rooijen Nico , Meijer Sybren , van der Sijp Joost RM , Beelen Robert HJ , van Egmond Marjolein 
Published: August 2005

AbstractMacrophages generally constitute a major component of the tumour stroma. Although conventionally considered to be cytotoxic effector cells, macrophages have recently been described as promoters of tumour progression. The present study shows that selective depletion of peritoneal or liver macrophages prior to CC531 tumour cell inoculation resulted in highly differentiated tumours in rats. In contrast, tumours from control rats, in which macrophages are abundantly present, showed a desmoplastic stromal reaction with hallmark features of malignancy, such as neovascularization and matrix remodelling, indicating that the presence of macrophages is associated with malignant histopathological differentiation. Remarkably, macrophage‐depleted rats, bearing highly differentiated tumours, had a worse prognosis, as they displayed a higher tumour load and poorer survival. Thus, while macrophages direct tumours towards malignant tumour histology, their role in anti‐tumour defence is important. The selective inhibition of macrophage functions involved in malignant progression without interfering with cytotoxic ability may therefore identify important new targets for cancer therapy. Copyright © 2005 Pathological Society of Great Britain and Ireland. Published by John Wiley & Sons, Ltd.
Acute lymphoblastic leukemia presenting in fulminant hepatic failure
Authors: Litten Jason B. , Rodríguez Maria M. , Maniaci Vincenzo 
Published: August 2005

AbstractA previously healthy 4‐year‐old boy was admitted because of acute liver failure. He was icteric, lethargic, had elevated ammonia and abnormal liver function tests. Serology was negative for viral hepatitis. There was no history of hepatotoxic drugs. Family history was unremarkable. The child was taken to the operating room for a living‐related hepatic transplant. Frozen section showed massive hepatic leukemic infiltration and hepatocellular necrosis. Bone marrow aspiration confirmed the diagnosis of acute lymphoblastic leukemia (ALL). Transplant was withheld and chemotherapy was attempted. He died the following day due to systemic leukemic infiltration, cerebral edema, and severe anoxic ischemic encephalopathy. Pediatric Blood Cancer 2006;47:842–845. © 2005 Wiley‐Liss, Inc.
Evidence for molecular interactions in drag reduction in turbulent pipe flows
Authors: Berman Neil S. 
Published: August 2005

AbstractExperiments which test the concentration and molecular weight dependence of turbulent pipe flow drag reduction for random coiling polymers in dilute solutions show correlations with concentration to the one‐half power and molecular weight to the 0.8 power for good solvents. This result is not consistent with a model of extension of single1 molecules, but could be related to the increase in bulk viscosity of interacting molecules after some extension. In this work, measurements for very low amounts of drag reduction for rigid rod molecules arc reported, and the effect of tube diameter on the amount of drag reduction is examined for fiexible rod molecules. No diameter effect is observed for the rigid rods, but an increase in drag reduction with increase in pipe diameter is found for the flexible polyeleetrolytes. In all cases, the volume occupied by spheres which circumscribe the molecules is greater than the actual volume when drag reduction is found. The results indicate that combined effects of individual molecule stretching and molecular interactions are present in drag reduction for random coiling or flexible rod molecules.
Vortex flow of dilute polymer solutions
Authors: Chiou C. S. , Gordon R. J. 
Published: August 2005

AbstractIt has been observed that very d longchain polymers which are effective in turbulent drag reduction inhibit the formation of a vortex or air core as water drains from a tank. This paper considers the fluid mechanical velocity profile measurements have been performed. There appear to be at least two distinct mechanisms for the vortex inhibition—one involving the viscosity enhancement caused by polymer addition, and the other related to the viscoelastic properties of the polymer solutions. This second mechanism is shown to arise due to the generation of high normal stresses as the air core begins to form. The very close correlation between vortex inhibition and turbulent drag reduction suggests that normal stresses may also play an important role in this latter phenomenon.
Conformational changes of macromolecules in transient elongational flow
Authors: Armstrong Robert C. , Gupta Suresh K. , Basaran Osman 
Published: August 2005

AbstractCalculations are reported which describe the elongation of flexible macromolecules in a pulse‐like elongational How. The polymer molecules are modeled as FENE (finitely extendable nonlinear elastic) dumbbells. The results are in qualitative agreement with experimental results on dilute solutions of polyisobutylene in decalin (10) which form a two parameter family of extension versus position curves. The two parameters‐in the FENE model that are used to fit the data are λH, a time constant and b, which is related to the maximum extension that can be achieved by the molecules. Quantitative comparisons are frustrated by difficulty in estimating the model parameter, b. It is suggested, based on this work, that internal self entanglements in the polymers must be considered in the determination of b.
Drag reduction characteristics of graft copolymers prepared by the gamma irradiation of poly(oxyethylene) in the presence of acrylic acid
Authors: Gryte Carl C. , Koroneos Christopher , Agarwal Anil , Hochberg Arie 
Published: August 2005

AbstractGraft copolymers were prepared by irradiation of poly(oxyethylene), PEO, aqueous solutions in presence of acrylic acid. Chain transfer to PEO controls the graft length, the measured chain transfer constant of the acrylic acid radicals to PEO being 4.11 × 10−4 at 25°C. The drag reduction characteristics of the graft copolymers were measured in the Reynolds number range 104–105 in a smooth‐walled tube, 0.635 cm inside diameter. The drag reduction falls to near zero as the solution pH is lowered to 3, evidence of the formation of a PEO‐poly(acrylic acid) coacervate.
Effect of ferric ions on drag reduction effectiveness of polyacrylamide
Authors: Hoyt J. W. 
Published: August 2005

AbstractThe drag reduction performance of polyaerylarnide polymers is severely degraded by the presence of ferric ions in solution. This effect has been noticed during the course of earlier experimental work and may have contributed greatly to poor reproducibility of results. The present work provides a more quantitative basis for estimating the effect of ferric ions on the drag reduction performance of polyacrylamide. Tests i a capillary‐tube rheometer and in a one‐in. pipe‐flow facility provide data for estimating the possible degradation effect o several different commercial polyacrylamides. In some case the degradation products deposit on the pipe wall, causing a increased roughness effect.
Effects of drag reducing polymers on initiation of atherosclerosis
Authors: Greene Howard L. , Mostardi Richard F. , Nokes Richard F. 
Published: August 2005

AbstractResults from two pilot studies using White Carneau pigeons on high cholesterol diets have demonstrated substantial reduction in arterial plaque accumulations when the birds were periodically injected with dilute aqueous solutions of a drag reducing polymer (Separan AP‐30) so as to maintain circulating blood concentrations of approximately 60 ppm. Initiation of arterial plaque formation may be fluid‐mechanically motivated such that regions subjected to fluid turbulence, rapidly developing boundary layers, and alternate separation and reattachment, arc; the most prone lo attack. Viscoelastic fluid response, as seen in drag reducing media, is known to alter such phenomena. Comparative documentation of plaque deposition in experimental as well as control birds shows significant differences in both the aortas and coronary arteries, at optical magnifications from 20 to 15000X.
Scission of non‐interpenetrating macromolecules in transient extensional flows
Authors: Merrill E. W. , Leopairat P. 
Published: August 2005

AbstractSolutions of the random coiling polymers; polystyrene, poly (methylmethacrylate), and sodium polystyrene sulfonate (NaPSS), all at concentrations well below the critical value for entanglement, were subjected to transient, high, elongational strain rates by passage from a cylinder through an orifice into a gently diverging section, driven by a piston at constant, high velocity over a short stroke. It is shown that a critical orifice flow velocity Vc. exists for each polymer species, above which scission of polymer molecules occurs creating new molecules. By gel permeation chromatography, the number of additional polymer molecules created per initial polymer molecule, the scission index, was determined as Mn,0/Mn – 1 where Mn is the number average molecular weight, and Mn,0 is the initial value thereof. Vc is found to vary as approximately M. Above Vc the scission index was found to be proportional to M, to the difference: orifice velocity V less Vc, and to the number of passes N of the polymer solution through the orifice. Expansion of NaPSS coils by reducing ionic strength of their aqueous solutions, at constant polymer molecular weight, decreases the scission index, The hypothesis is proposed that intramolecular entanglements are responsible for scission. The random coiling macromolecules in the solution cannot respond to the strain rate (imposed in ca, 100 microseconds) so as to avoid having internal sections, caught by loop entanglement, pulled to nearly full extension and thus broken.
Flow‐assisted degradation in dilute polystyrene solutions
Authors: Hunston D. L. , Zakin J. L. 
Published: August 2005

AbstractThe flow‐assisted degradation behavior of polystyrene was studied as a function of solvent, polymer concentration, molecular weight, and molecular weight distribution. To obtain data at concentrations as low as 100 parts per million by weight, turbulent drag reduction measurements were used to augment the usual analytical techniques of viscosity and gel permeation chromatography. Turbulent flow measurements were found to be a valuable technique for evaluating the effects of degradation: the drag reduction onset point provides information about the largest molecules in the sample while the flow rate dependence is related to the shape of the top part of the molecular weight distribution. For the polymers and flow conditions studied, the degradation causes a shift in the distribution to lower molecular weights with little change in the shape. This suggests a complex mechanism where the probability of bond scission is not random but varies along the polymer backbone.
Two‐dimensional liquid chromatography/tandem mass spectrometry analysis of Gradiflow™ fractionated native human plasma
Authors: Wasinger Valerie C. , Locke Vicki L. , Raftery Mark J. , Larance Mark , Rothemund Deborah , Liew Audrey , Bate Irene , Guilhaus Michael 
Published: August 2005

AbstractOne of the major challenges facing protein analysis is the dynamic range of protein expression within massively complex samples (Corthals, G. L. et al.., Electrophoresis 2000, 21, 1104–1115). In plasma this difference is as great as ten orders of magnitude, and this is currently beyond the range of detection achievable by any of the analytical techniques. Plasma has the additional challenge of having a few highly abundant proteins, such as albumin, which mask the detection of lower abundance and biologically significant proteins. The use of the Gradiflow BF400 as a fractionation tool to deplete highly abundant albumin from human plasma is reported here. A sequential three‐step protocol was performed on five plasma samples as part of the International Plasma Proteome Project organised by the HUPO; four containing different anticoagulants: EDTA, citrate, heparin and a control sample (NIBSC); and a serum sample. Plasma from an alternate source also underwent fractionation and served as an in‐house control. Time modulation between 1 and 7 h was observed for the depletion of albumin from these samples. Following albumin depletion, each fraction was trypsin‐digested and the peptides were fractionated further using a 2‐D LC‐MS/MS. Differences in the total number of proteins identified for each sample were also noted.
Overview of the HUPO Plasma Proteome Project: Results from the pilot phase with 35 collaborating laboratories and multiple analytical groups, generating a core dataset of 3020 proteins and a publicly‐available database
Authors: Omenn Gilbert S. , States David J. , Adamski Marcin , Blackwell Thomas W. , Menon Rajasree , Hermjakob Henning , Apweiler Rolf , Haab Brian B. , Simpson Richard J. , Eddes James S. , Kapp Eugene A. , Moritz Robert L. , Chan Daniel W. , Rai Alex J. , Admon Arie , Aebersold Ruedi , Eng Jimmy , Hancock William S. , Hefta Stanley A. , Meyer Helmut , Paik Young‐Ki , Yoo Jong‐Shin , Ping Peipei , Pounds Joel , Adkins Joshua , Qian Xiaohong , Wang Rong , Wasinger Valerie , Wu Chi Yue , Zhao Xiaohang , Zeng Rong , Archakov Alexander , Tsugita Akira , Beer Ilan , Pandey Akhilesh , Pisano Michael , Andrews Philip , Tammen Harald , Speicher David W. , Hanash Samir M. 
Published: August 2005

AbstractHUPO initiated the Plasma Proteome Project (PPP) in 2002. Its pilot phase has (1) evaluated advantages and limitations of many depletion, fractionation, and MS technology platforms; (2) compared PPP reference specimens of human serum and EDTA, heparin, and citrate‐anti‐coagulated plasma; and (3) created a publicly‐available knowledge base (www.bioinformatics.med.umich.edu/hupo/ppp; www.ebi.ac.uk/pride). Thirty‐five participating laboratories in 13 countries submitted datasets. Working groups addressed (a) specimen stability and protein concentrations; (b) protein identifications from 18 MS/MS datasets; (c) independent analyses from raw MS‐MS spectra; (d) search engine performance, subproteome analyses, and biological insights; (e) antibody arrays; and (f) direct MS/SELDI analyses. MS‐MS datasets had 15 710 different International Protein Index (IPI) protein IDs; our integration algorithm applied to multiple matches of peptide sequences yielded 9504 IPI proteins identified with one or more peptides and 3020 proteins identified with two or more peptides (the Core Dataset). These proteins have been characterized with Gene Ontology, InterPro, Novartis Atlas, OMIM, and immunoassay‐based concentration determinations. The database permits examination of many other subsets, such as 1274 proteins identified with three or more peptides. Reverse protein to DNA matching identified proteins for 118 previously unidentified ORFs.We recommend use of plasma instead of serum, with EDTA (or citrate) for anticoagulation. To improve resolution, sensitivity and reproducibility of peptide identifications and protein matches, we recommend combinations of depletion, fractionation, and MS/MS technologies, with explicit criteria for evaluation of spectra, use of search algorithms, and integration of homologous protein matches.This Special Issue of PROTEOMICS presents papers integral to the collaborative analysis plus many reports of supplementary work on various aspects of the PPP workplan. These PPP results on complexity, dynamic range, incomplete sampling, false‐positive matches, and integration of diverse datasets for plasma and serum proteins lay a foundation for development and validation of circulating protein biomarkers in health and disease.
Computational study of stereoelectronic effects in fluorinated alkylamines
Authors: Urban Joseph J. 
Published: August 2005

AbstractA systematic evaluation of the stereoelectronic effects in a series of fluorinated amine compounds has been carried out. A variety of computational methods have been employed, including molecular mechanics, semi‐empirical, density functional and ab initio methods. An analysis of the natural bond orbital populations has been carried out and the effect of solvent was considered via the polarized continuum model (PCM). The results indicate a preference for conformations that result in an anti‐periplanar arrangement between the nitrogen lone pair and the CX bond (XF or CF3). There are variations in geometry and natural bond orbital population, with conformation that are consistent with a stereoelectronic effect whereby electron density from the nitrogen lone pair is delocalized into the CX σ* orbital. Similar results are obtained for trifluoromethyl methylamines, although the magnitude of the stereoelectronic effect is attenuated resulting in greater expected conformational diversity for these compounds. The PCM results suggest that these preferences should persist in solution. Comparison among the computational methods used reveals that there is good agreement among the ab initio and density functional methods (at the HF/6‐31 + G(d), MP2/6‐31 + G(d), MP2/6‐311 + G(2d,p) and B3LYP/6‐31 + G(d) levels) and these methods agree well with the available experimental data for ethylmethylamine. Published in 2005 by John Wiley & Sons, Ltd.
A novel, convenient, quinoline‐based merocyanine dye: probing solvation in pure and mixed solvents and in the interfacial region of an anionic micelle
Authors: Martins Clarissa T. , Lima Michelle S. , El Seoud Omar A. 
Published: August 2005

AbstractA novel solvatochromic probe—2,6‐dibromo‐4‐[(E)‐2‐(1‐butylquinolinium‐4‐yl)ethenyl] phenolate, BuQMBr2—has been synthesized and its properties examined. The quinoline‐based probe is soluble in more organic solvents than the parent merocyanine dye, 4‐[2‐(1‐methylpyridinium‐4‐yl)ethenyl] phenolate, and its pKa is lower by 3.7 units. Its solvatochromic data in binary mixtures of cyclohexane–n‐butanol showed that the deviation from ideal behavior is due to a combination of non‐specific and specific solvent–probe interactions. Its thermo‐solvatochromism has been studied in mixtures of water with methanol, ethanol, 1‐propanol, 2‐propanol and 2‐methyl‐2‐propanol, respectively. The data obtained were analyzed according to a recently introduced model that explicitly considers the presence of 1:1 alcohol–water hydrogen‐bonded species, ROH–W, in bulk solution, and its exchange equilibria with water and alcohol in the probe solvation microsphere. The composition of the latter is given in terms of the appropriate set of solvent fractionation factors. These indicate that the probe is more solvated by alcohol than by water. Additionally, solvation by ROH–W is favored over solvation by either W or ROH. Solvation by alcohols is more affected by probe–ROH hydrophobic interactions than by hydrogen bonding of ROH to the probe phenolate oxygen. Temperature increase results in a gradual desolvation of the probe, due to a decrease in the hydrogen bonding of all components of the binary solvent mixture. The probe has been employed to calculate the effective concentration of interfacial water of sodium dodecyl sulfate micelles, which is 38.9 mol l−1. Copyright © 2005 John Wiley & Sons, Ltd.
Structure and solvatochromism of heteroaromatic aminoketones containing thiophene moieties
Authors: El‐Sayed Mohamed , Walfort Bernhard , Lang Heinrich , Poppitz Wolfgang , Spange Stefan 
Published: August 2005

AbstractA series of N‐substituted phenyl‐2‐thienyl ketones including 2‐(4‐fluorobenzoyl)thiophene (FLBT, 1a), 2‐(4‐piperidinobenzoyl)thiophene (PIBT, 1b), 2‐(4‐morpholinobenzoyl)thiophene (MOBT, 1c), 2‐(4‐thiomorpholinobenzoyl)thiophene (THBT, 1d), 2‐(4‐phenylpiperazinobenzoyl)thiophene (PHBT, 1e), 2‐(4‐pyrrolidinobenzoyl)‐thiophene (PYBT, 1f), 2‐(4‐hydroxyethylpiperazinobenzoyl)thiophene (HYBT, 1g), 1,4‐bis(4‐benzoyl‐2‐thienyl)piperazine (BBTP, 2) and 1,6‐bis(4‐benzoyl‐2‐thienyl)‐N,N′‐dimethylhexamethylenediamine (BBDA, 3) have been investigated regarding solvatochromism and solid‐state structure. Solvatochromic properties have been analyzed using the Kamlet–Taft linear solvation energy relationship. The influence of the dipolarity/polarizability (π*) and hydrogen‐bond acidity (α) of the solvent, respectively, on the portions of the bathochromic UV–Vis band shift as a function of substituent is discussed. The solid‐state structures of 1b (C16H17NOS), 1c (C15H15NO2S) and 1f (C15H15NOS) have been determined by single‐crystal x‐ray structure analysis. Crystallochromic effects are discussed comparatively with regard to the linear solvation energy relationships and the results of the solid‐state structures. Copyright © 2005 John Wiley & Sons, Ltd.
Bulk properties of dendronized polymers with tailored end‐groups emanating from the same backbone
Authors: Nyström Andreas M. , Furó István , Malmström Eva , Hult Anders 
Published: August 2005

AbstractDendronized polymers with a methacrylate backbone bearing pendant aliphatic polyester dendrons based on 2,2‐bis(methylol)propionic acid have been investigated by rheological measurements, differential scanning calorimetry (DSC), size exclusion chromatography (SEC), and 1H NMR self‐diffusion techniques. The change in material properties due to the attachment of larger dendrons and/or different end‐groups to a backbone of the same length is investigated. Dendronized polymers of the second to fourth generation with hydroxyl, acetonide, or hexadecyl end‐group functionalities have been studied. DSC revealed that the glass transition temperature of the amorphous polymers increases with increasing size of the dendrons, and that the ability for the hexadecyl functional polymers to crystallize decreases with increasing size of dendrons. 1H NMR self‐diffusion and longitudinal relaxation data are consistent with an elongated rod‐like model of the polymers in solution. Larger dendrons lead to a larger rod diameter that approximately double when increasing the generation of dendronized polymer from two to four. Rheological measurements demonstrated that the complex viscosity at low frequency increased with dendron size. Independently of the functionality, the second and third generation samples initially showed a Newtonian plateau, followed by a shear thinning region at higher frequencies. The fourth generation samples only showed shear thinning over the whole frequency region. © 2005 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 43: 4496–4504, 2005