bluuebunny/crossref_metadata_2025_split huggingface dataset:
In‐vitroAntiproliferative Activity of Benzopyranone Derivatives in Comparison with Standard Chemotherapeutic Drugs
Authors: Musa Musiliyu A. , Cooperwood John S. , Khan M. Omar F. , Rahman Taufiq 
Published: November 2010

AbstractThe cytotoxic activities of five new benzopyranone derivatives containing basic amino side chain are described. Their cytotoxicities against ER(+) MCF‐7 and ER(–) MDA‐MB‐231 human breast cancer cell lines, and Ishikawa human endometrial cell line were determined after 72 h drug exposure employing CellTiter‐Glo assay at concentrations ranging from 0.01–1.0 × 105nM. The antiproliferative activities of these compounds were compared to tamoxifen (TAM), 4‐hydroxytamoxifen (4‐OHT, active metabolite of tamoxifen), and raloxifene (RAL).In‐vitroresults indicated that compounds9,10,12, and13were more potent than TAM against the human breast cancer cell lines with IC50 < 20 µM. Thein‐silicostructure–activity relationships of these compounds and their binding mode within the estrogen receptor (ER) binding site using AutoDock vina are discussed.
The production of practice theories
Authors: Van der Veer Martens Betsy 
Published: November 2010

AbstractThis comparative case study explores the impact of four influential practitioner‐generated theories from the 1970s to the present in the separate domains of finance, military strategy, nursing, and theology, and it discusses why bibliometric research tends to overlook such “invisible” theories from practice, despite their increasing importance in many areas. The concept of the “practice field” as a site for not only the reception of theories into practice but also the production of practice theories themselves may prove useful.
Simulation und Messung der thermischen Behaglichkeit
Authors: Völker Conrad , Kornadt Oliver 
Published: November 2010

AbstractVorgestellt wird ein Ansatz, der eine Bewertung der thermischen Behaglichkeit auch unter komplexen, inhomogenen raumklimatischen Verhältnissen unter Berücksichtung der menschlichen Physiologie zulässt. Dabei wird die Strömungssimulation an ein numerisches Modell (UC Berkeley Comfort Model), welches die Thermoregulation des menschlichen Körpers abbildet, gekoppelt. Mit Hilfe der Strömungssimulation können die klimatischen Bedingungen in Räumen detailliert ermittelt werden. Darauf basierend können durch das Thermoregulationsmodell die Temperaturverteilung im menschlichen Körper, die resultierende Wärmeabgabe an die Umgebung sowie die thermische Behaglichkeit bestimmt werden. Beispielhaft wird dieser Ansatz bei der Simulation der thermischen Behaglichkeit sowie des Empfindens bei einer Flächenkühlung angewendet.Simulation and measurement of thermal comfort. An approach is introduced, which enables the assessment of thermal comfort considering the complex and inhomogeneous climatic conditions in buildings as well as the human physiology. Computational fluid dynamic is linked with a numerical model representing the thermophysiological behavior of the human body (UC Berkeley Comfort Model). By dint of CFD, the climatic conditions in buildings are simulated with a detailed resolution. Basing on the simulations, the thermophysiological model is able to determine the temperature distribution of the human body, the heat flux to the environment as well as thermal comfort. The approach is used for the exemplified investigation of thermal comfort and sensation in a room equipped with a radiant cooling floor.
Aberration‐corrected Analytical Microscopy Characterization of Double‐Supported WO3/TiO2/SiO2 Solid Acid Catalysts
Authors: Zhou Wu , Doura Kevin F. , Watanabe Masashi , Herzing Andrew A. , Okunishi Eiji , Ross‐Medgaarden Elizabeth I. , Wachs Israel E. , Kiely Christopher J. 
Published: November 2010

AbstractDouble‐supported metal oxide catalysts, in which an oxide support material with a high surface area is modified by the presence of a second metal oxide surface species added to control the distribution and activity of a third active oxide component, represent a significant challenge in terms of structural characterization. In this study the various components in a double‐supported WO3/TiO2/SiO2 catalyst system are effectively visualized by using complementary high‐angle annular dark field (HAADF) and bright field (BF) imaging within an aberration‐corrected scanning transmission electron microscope (STEM). Furthermore, if combined with chemical analysis by electron energy‐loss spectroscopy (EELS) and X‐ray energy‐dispersive spectroscopy (XEDS) within the same STEM instrument, it is possible to map out the relative spatial distribution of all the metal oxide components within the WO3/TiO2/SiO2 catalysts. By comparing the structures of a systematic set of WO3/TiO2/SiO2 samples that display high, intermediate and low activity for the methanol dehydration reaction, new insight is provided into the structure‐performance relationships that exist in this double supported catalyst system.
Advanced Electron Microscopy Investigation of Ceria–Zirconia‐Based Catalysts
Authors: López‐Haro M. , Pérez‐Omil J. A. , Hernández‐Garrido J. C. , Trasobares S. , Hungría A. B. , Cíes J. M. , Midgley P. A. , Bayle‐Guillemaud P. , Martínez‐Arias A. , Bernal S. , Delgado J. J. , Calvino J. J. 
Published: November 2010

AbstractThe potentials of advanced transmission and scanning transmission electron microscopy in nanostructural studies of ceria–zirconia mixed oxides are overviewed. The crystallographic criteria that allow us to discriminate the different CeO2–ZrO2 polymorphs and the nanocrystal size range within which they can be applied are discussed. The combined use of high resolution electron microscopy (HREM) and high‐angle annular dark field scanning transmission electron microscopy (HAADF‐STEM) to detect disorder–order transitions in the cation sublattice of this family of oxides and the size limit down to which each of them can be used for that purpose are also analyzed. Criteria to discriminate, on the basis of HREM images, the oxygen arrangement of the so called κ‐Ce2Zr2O8 phase from that of an oxidized pyrochlore Ce2Zr2O8 phase are presented and applied to the interpretation of experimental HREM images. HAADF‐STEM tomography studies and detailed analysis of HAADF‐STEM images establish both the crystallographic and compositional features of the surfaces of the mixed oxides that give enhanced redox activity. These findings allow deeper understanding of the influence of different thermal ageing pretreatments on the redox behavior of this family of mixed oxides. Novel characterization data do evidence that this model does not only fruitfully apply to binary ceria–zirconia oxides but also to more complex ternary oxides containing terbium.
Controlled Synthesis and Self‐Assembly of Highly Monodisperse Ag and Ag2S Nanocrystals
Authors: Li Peng , Peng Qing , Li Yadong 
Published: November 2010

AbstractA facile method to control the synthesis and self‐assembly of monodisperse Ag and Ag2S nanocrystals with a narrow‐size distribution is described. Uniform Ag nanoparticles of less than 4 nm were obtained by thermolysis of Ag–oleate complexes in the presence of oleic acid and dodecylamine, and monodisperse Ag nanoparticles of less than 10 nm were also prepared in one step by using dodecylamine and oleic acid as capping agents. Moreover, the surface‐enhanced Raman scattering (SERS) properties of the Ag substrates have also been investigated. It is worth mentioning that these Ag nanoparticles and assemblies show great differences in the SERS activities of Rhodamine B dye. In addition, the superlattices of Ag2S nanocrystals were synthesized with Ag–oleate complexes, alkanethiol, and sulfur as the reactants. The resulting highly monodisperse nanocrystals can easily self‐assemble into interesting superstructures in the solution phase without any additional assembly steps. This method may be extended to the size‐controlled preparation and assembly of many other noble‐metal and transition‐metal chalcogenide nanoparticles. These results will aid the study of the physicochemical properties of the superlattice assemblies and construction of functional macroscopic architectures or devices.
Platinum(II)‐Based Hydrogen‐Evolving Catalysts Linked to Multipendant Viologen Acceptors: Experimental and DFT Indications for Bimolecular Pathways
Authors: Ogawa Makoto , Ajayakumar Gopalakrishnan , Masaoka Shigeyuki , Kraatz Heinz‐Bernhard , Sakai Ken 
Published: November 2010

AbstractThree new [PtCl2(bpy)] derivatives tethered to 2, 4, and 6 dicationic viologen moieties, [PtCl2(MV2)]4+ (1), [PtCl2(MV4)]8+ (2), and [PtCl2(MV6)]12+ (3), have been synthesized (MV24+=5‐ethoxycarbamoyl‐5′‐(N‐R1‐carbamoyl)‐2,2′‐bipyridine, MV48+=5,5′‐bis(N‐R1‐carbamoyl)‐2,2′‐bipyridine, and MV612+=5,5′‐bis(N‐R2‐carbamoyl)‐2,2′‐bipyridine, in which R1=Asp(NH‐VG)‐NH‐VG, R2=Asp(NH‐VG)‐Asp(NH‐VG)‐NH‐VG, and VG=‐(CH2)2‐+NC5H4‐C5H4N+‐CH3). In spite of the higher charge storage capacity of 2 and 3 due to the higher number of acceptor groups (VG groups), compound 1 with the lowest number of VG tethers has turned out to exhibit an outstanding catalytic performance towards the hydrogen evolution from water. Quantitative analysis of UV/Vis‐NIR absorption spectral changes during the photolysis for 2 and 3 reveal that approximately 2 electrons per molecule are stored over the acceptor groups during the photolysis, and the storage events saturate after 20 min. As for 1, the total number of electrons stored per molecule increases once during the initial 10 min and then abruptly decreases down to around 0.1 electrons per molecule at 20 min, during which the storage is maximized at 10–20 min with 0.6–0.7 electrons stored per molecule, thereby indicating that the rates of radical formation and consumption are balanced during the photochemical hydrogen evolution reaction. The electrical conductivity measurements reveal that ion‐pair adducts (adducts with PF6− ions in solution) are formed by 2 and 3 but are not given by 1 under the catalysis conditions. These, together with the results of molecular mechanics calculations, reveal that stack of two [PtCl2(bpy)] units becomes unfavorable as the number of sterically bulky and highly charged VG units per molecule increases. We have therefore concluded that dimerization that leads to the formation of a PtPt association is a key step in the effective catalytic enhancement with [PtCl2(bpy)]‐type catalysts.
Aromatic Hydroxylation at a Non‐Heme Iron Center: Observed Intermediates and Insights into the Nature of the Active Species
Authors: Makhlynets Olga V. , Rybak‐Akimova Elena V. 
Published: November 2010

AbstractMechanism of substrate oxidations with hydrogen peroxide in the presence of a highly reactive, biomimetic, iron aminopyridine complex, [FeII(bpmen)(CH3CN)2][ClO4]2 (1; bpmen=N,N'‐dimethyl‐N,N'‐bis(2‐pyridylmethyl)ethane‐1,2‐diamine), is elucidated. Complex 1 has been shown to be an excellent catalyst for epoxidation and functional‐group‐directed aromatic hydroxylation using H2O2, although its mechanism of action remains largely unknown.1, 2 Efficient intermolecular hydroxylation of unfunctionalized benzene and substituted benzenes with H2O2 in the presence of 1 is found in the present work. Detailed mechanistic studies of the formation of iron(III)–phenolate products are reported. We have identified, generated in high yield, and experimentally characterized the key FeIII(OOH) intermediate (λmax=560 nm, rhombic EPR signal with g=2.21, 2.14, 1.96) formed by 1 and H2O2. Stopped‐flow kinetic studies showed that FeIII(OOH) does not directly hydroxylate the aromatic rings, but undergoes rate‐limiting self‐decomposition producing transient reactive oxidant. The formation of the reactive species is facilitated by acid‐assisted cleavage of the OO bond in the iron–hydroperoxide intermediate. Acid‐assisted benzene hydroxylation with 1 and a mechanistic probe, 2‐Methyl‐1‐phenyl‐2‐propyl hydroperoxide (MPPH), correlates with OO bond heterolysis. Independently generated FeIVO species, which may originate from OO bond homolysis in FeIII(OOH), proved to be inactive toward aromatic substrates. The reactive oxidant derived from 1 exchanges its oxygen atom with water and electrophilically attacks the aromatic ring (giving rise to an inverse H/D kinetic isotope effect of 0.8). These results have revealed a detailed experimental mechanistic picture of the oxidation reactions catalyzed by 1, based on direct characterization of the intermediates and products, and kinetic analysis of the individual reaction steps. Our detailed understanding of the mechanism of this reaction revealed both similarities and differences between synthetic and enzymatic aromatic hydroxylation reactions.
Fluorine–Protein Interactions and 19F NMR Isotropic Chemical Shifts: An Empirical Correlation with Implications for Drug Design
Authors: Dalvit Claudio , Vulpetti Anna 
Published: November 2010

AbstractAn empirical correlation between the fluorine isotropic chemical shifts, measured by 19F NMR spectroscopy, and the type of fluorine–protein interactions observed in crystal structures is presented. The CF, CF2, and CF3 groups present in fluorinated ligands found in the Protein Data Bank were classified according to their 19F NMR chemical shifts and their close intermolecular contacts with the protein atoms. Shielded fluorine atoms, i.e., those with increased electron density, are observed primarily in close contact to hydrogen bond donors within the protein structure, suggesting the possibility of intermolecular hydrogen bond formation. Deshielded fluorines are predominantly found in close contact with hydrophobic side chains and with the carbon of carbonyl groups of the protein backbone. Correlation between the 19F NMR chemical shift and hydrogen bond distance, both derived experimentally and computed through quantum chemical methods, is also presented. The proposed “rule of shielding” provides some insight into and guidelines for the judicious selection of appropriate fluorinated moieties to be inserted into a molecule for making the most favorable interactions with the receptor.
Differences in survival among women with stage III inflammatory and noninflammatory locally advanced breast cancer appear early
Authors: Dawood Shaheenah , Ueno Naoto T. , Valero Vicente , Woodward Wendy A. , Buchholz Thomas A. , Hortobagyi Gabriel N. , Gonzalez‐Angulo Ana Maria , Cristofanilli Massimo 
Published: November 2010

AbstractBACKGROUND:Significant improvements in the survival of women with breast cancer have been observed and are attributed to a multidisciplinary approach and the introduction of polychemotherapy and endocrine regimens. The objective of this population‐based study was to determine whether women with inflammatory breast cancer (IBC) who received treatment in a modern era had a poorer survival compared those with non‐IBC locally advanced breast cancer (LABC).METHODS:The Surveillance, Epidemiology, and End Results program registry was searched to identify women with stage IIIB/C breast cancer diagnosed between 2004 and 2007 who had undergone surgery and radiotherapy. Patients were categorized as either having IBC or non‐IBC LABC according the sixth edition of the American Joint Committee on Cancer (AJCC) criteria. Breast cancer‐specific survival (BCS) was estimated using the Kaplan‐Meier product limit method and compared across groups using the log‐rank statistic. Cox models were then fitted to compare the association between breast cancer type and BCS after adjusting for patient and tumor characteristics.RESULTS:A total of 828 (19.2%) women and 3476 (80.8%) women had stage IIIB/C IBC and non‐IBC LABC, respectively. The median follow‐up was 19 months. The 2‐year BCS rate was 90% (95% confidence interval [95% CI], 88%‐91%) for the entire cohort and 84% (95%CI, 80%‐87%) and 91% (95%CI, 90%‐91%) among women with IBC and non‐IBC LABC, respectively. In the multivariable model, patients with IBC were found to have a 43% increased risk of death from breast cancer compared with patients with non‐IBC LABC (hazard ratio, 1.43; 95%CI, 1.10‐1.86 [P = .008]).CONCLUSIONS:In the era of multidisciplinary management and anthracycline‐based and taxane‐based polychemotherapy regimens, women with IBC continue to have worse survival outcomes compared with those with non‐IBC LABC. Cancer 2011. © 2010 American Cancer Society.
Predicting individual risk of neutropenic complications in patients receiving cancer chemotherapy
Authors: Lyman Gary H. , Kuderer Nicole M. , Crawford Jeffrey , Wolff Debra A. , Culakova Eva , Poniewierski Marek S. , Dale David C. 
Published: November 2010

AbstractBACKGROUND:A prospective cohort study was undertaken to develop and validate a risk model for neutropenic complications in cancer patients receiving chemotherapy.METHODS:The study population consisted of 3760 patients with common solid tumors or malignant lymphoma who were beginning a new chemotherapy regimen at 115 practice sites throughout the United States. A regression model for neutropenic complications was developed and then validated by using a random split‐sample selection process.RESULTS:No significant differences in the derivation and validation populations were observed. The risk of neutropenic complications was greatest in cycle 1 with no significant difference in predicted risk between the 2 cohorts in univariate analysis. After adjustment for cancer type and age, major independent risk factors in multivariate analysis included: prior chemotherapy, abnormal hepatic and renal function, low white blood count, chemotherapy and planned delivery ≥85%. At a predicted risk cutpoint of 10%, model test performance included: sensitivity 90%, specificity 59%, and predictive value positive and negative of 34% and 96%, respectively. Further analysis confirmed model discrimination for risk of febrile neutropenia over multiple chemotherapy cycles.CONCLUSIONS:A risk model for neutropenic complications was developed and validated in a large prospective cohort of patients who were beginning cancer chemotherapy that may guide the effective and cost‐effective use of available supportive care. Cancer 2011. © 2010 American Cancer Society.
Practical advice for determining the role of BCR‐ABL mutations in guiding tyrosine kinase inhibitor therapy in patients with chronic myeloid leukemia
Authors: Jabbour Elias , Branford Susan , Saglio Giuseppe , Jones Dan , Cortes Jorge E. , Kantarjian Hagop M. 
Published: November 2010

AbstractData demonstrating the superiority of nilotinib over imatinib in the frontline treatment of chronic myeloid leukemia (CML) and ongoing studies with dasatinib and bosutinib are rapidly changing the treatment landscape for CML. In this review, the authors discuss currently available therapies for CML, focusing on mechanisms of resistance to imatinib and treatment strategies to overcome resistance. Relevant articles were identified through searches of PubMed and abstracts from international hematology/oncology congresses. Additional information sources were identified from the bibliographies of these references and from the authors' own libraries and expertise. In vitro 50% inhibitory concentration (IC50) data alone are not sufficient to guide the choice of a tyrosine kinase inhibitor (TKI) in the presence of a mutant breakpoint cluster region‐v‐abl Abelson murine leukemia viral oncogene homolog (BCR‐ABL) clone, because there is a lack of data regarding how well such IC50 values correlate with clinical response. A small subset of BCR‐ABL mutant clones have been associated with impaired responses to second‐generation TKIs (tyrosine to histidine mutation at codon 253 [Y253H], glutamic acid to lysine or valine mutation at codon 255 [E255K/V], and phenylalanine to cysteine or valine mutation at codon 359 [F359C/V] for nilotinib; valine to leucine mutation at codon 299 [V299L] and F317L for dasatinib); neither nilotinib nor dasatinib is active against the threonine to isoleucine mutation at codon 315 (T315I). For each second‐generation TKI, the detection of 1 of a small subset of mutations at the time of resistance may be helpful in the selection of second‐line therapy. For the majority of patients, comorbidities and drug safety profiles should be the basis for choosing a second‐line agent. Clinical trial data from an evaluation of the response of specific mutant BCR‐ABL clones to TKIs is needed to establish the role of mutation testing in the management of CML. Cancer 2011. © 2010 American Cancer Society.
The prognostic contribution of clinical breast cancer subtype, age, and race among patients with breast cancer brain metastases
Authors: Anders Carey K. , Deal Allison M. , Miller C. Ryan , Khorram Carmen , Meng Hong , Burrows Emily , Livasy Chad , Fritchie Karen , Ewend Matthew G. , Perou Charles M. , Carey Lisa A. 
Published: November 2010

AbstractBACKGROUND:Brain metastases (BM) arising from triple‐negative breast cancer (TNBC) portend a poor prognosis. TNBC is more common in premenopausal and African‐American (AA) patients; both of these characteristics also confer a poor prognosis. In a single‐institution cohort study, the authors attempted to determine whether the inferior outcome noted with TNBC brain metastases is more reflective of a higher risk population or the subtype itself.METHODS:The University of North Carolina Breast Cancer Database identified patients with BC brain metastases who were diagnosed between 1988 and 2008. BC subtype was assigned by immunohistochemistry: hormone receptor (HR) positive (+);(HR, estrogen receptor [ER]+ and/or progesterone receptor [PR]+)/human epidermal growth factor receptor 2 (HER2) negative (‐), HR+/HER2+, HR‐/HER2+, and TN (ER‐/PR‐/HER2‐). Survival and disease recurrence patterns were evaluated by subtype, patient age (<40 years vs ≥40 years), and race (AA vs non‐AA) using the Kaplan‐Meier method and Cox regression analysis.RESULTS:Among 119 patients with BC brain metastases, 33% were AA and 31% were aged <40 years. BC subtype was confirmed in 98 patients (30% with HR+/HER2‐, 21% with HR+/HER2+, 18% with HR‐/HER2+, and 31% with TNBC). Survival after BM was found to be impacted by subtype (P = .002), and was shortest for patients with TNBC (0.24 years; 95% confidence interval, 0.17 years‐0.48 years). There were no age‐specific (P = .84) or race‐specific (P = .09) differences in survival noted after brain metastases; stratification of BC subtypes by age and race revealed no difference (all, P > .1). The receipt of systemic therapy after BC brain metastases was found to be an important predictor of survival after BC brain metastases (hazard ratio, 0.29; P = .002) when adjusted for race, age, number of central nervous system lesions, and BC subtype.CONCLUSIONS:TNBC confers a high risk of death after brain metastases regardless of patient race and age, supporting the need for novel agents capable of controlling both intracranial and extracranial TNBC across all races and ages. Cancer 2011. © 2010 American Cancer Society.