bluuebunny/crossref_metadata_2025_split huggingface dataset:
Droplet aerodynamics, cellular uptake, and efficacy of a nebulizable corticosteroid nanosuspension are superior to a micronized dosage form
Authors: Britland Stephen , Finter Wayne , Chrystyn Henry , Eagland Donald , Abdelrahim Mohamed E. 
Published: August 2012

AbstractInhaled corticosteroids are considered to be an effective prophylactic against the morbid symptoms of several lung diseases, but scope remains for improvement in drug delivery technology to benefit bioavailability and treatment compliance. To ascertain whether dosage form might influence bioavailability, the emission characteristics and efficacy of a nanoparticulate budesonide formulation (Nanagel®) were compared with those of a proprietary micronized suspension (Pulmicort®) when delivered as a nebulized aerosol to human airway epithelial cells in a culture model. Having the visual appearance of a clear solution, Nanagel® was delivered by both jet and vibrating mesh nebulizers as an increased fine particle fraction and with a smaller mass median aerodynamic diameter (MMAD) compared to the micronized suspension. Quantitative high performance liquid chromatography (HPLC) analysis of cultured epithelia one hour after treatment with Nanagel® revealed a significantly greater cellular accumulation of budesonide when compared with Pulmicort® for an equivalent dose, a differential which persisted 24 and 48 h later. A quantitative in vitro assay measuring the activity of enzymes involved in superoxide production revealed that stressed HaCaT cells (a long‐lived, spontaneously immortalized human keratinocyte line) treated with Nanagel® continued to show significantly greater attenuation of inflammatory response compared with Pulmicort®‐treated cells 24 h after the application of an equivalent budesonide dose. The present in vitro findings suggest that formulation of inhalable drugs such as budesonide as aerosolized nanoparticulate, rather than microparticulate, suspensions can enhance bioavailability with concomitant improvements in efficacy. © 2012 American Institute of Chemical Engineers Biotechnol. Prog., 2012
Solid Acid Catalysts for Coumarin Synthesis by the Pechmann Reaction: MOFs versus Zeolites
Authors: Opanasenko Maksym , Shamzhy Mariya , Čejka Jiří 
Published: August 2012

AbstractThe catalytic behavior of metal–organic frameworks Cu‐benzene‐1,3,5‐tricarboxylate (CuBTC) and Fe‐benzene‐1,3,5‐tricarboxylate (FeBTC) was investigated in the Pechmann condensation of different phenols (resorcinol, pyrogallol, and naphthol) with ethyl acetoacetate and compared with large‐pore zeolites beta (BEA) and ultrastable Y (USY). Zeolites BEA and USY exhibited high activity in transformations of the most active substrates (resorcinol and pyrogallol) but a low conversion of naphthol was observed. Almost total transformation of naphthol (94–98 % conversion) to the target product was achieved within 24 h of the reaction time over CuBTC and FeBTC. We assume that the regularity in the arrangement of active sites within the framework of CuBTC, which results in the existence of 2 active centers in close proximity, is of critical importance to the transformation of naphthol in the Pechmann reaction that leads to coumarin.
Efficient Cluster‐Based Catalysts for Asymmetric Hydrogenation of α‐Unsaturated Carboxylic Acids
Authors: Moberg Viktor , Duquesne Robin , Contaldi Simone , Röhrs Oliver , Nachtigall Jonny , Damoense Llewellyn , Hutton Alan T. , Green Michael , Monari Magda , Santelia Daniela , Haukka Matti , Nordlander Ebbe 
Published: August 2012

AbstractThe new clusters [H4Ru4(CO)10(μ‐1,2‐P‐P)], [H4Ru4(CO)10(1,1‐P‐P)] and [H4Ru4(CO)11(P‐P)] (P‐P=chiral diphosphine of the ferrocene‐based Josiphos or Walphos ligand families) have been synthesised and characterised. The crystal and molecular structures of eleven clusters reveal that the coordination modes of the diphosphine in the [H4Ru4(CO)10(μ‐1,2‐P‐P)] clusters are different for the Josiphos and the Walphos ligands. The Josiphos ligands bridge a metal–metal bond of the ruthenium tetrahedron in the “conventional” manner, that is, with both phosphine moieties coordinated in equatorial positions relative to a triangular face of the tetrahedron, whereas the phosphine moieties of the Walphos ligands coordinate in one axial and one equatorial position. The differences in the ligand size and the coordination mode between the two types of ligands appear to be reflected in a relative propensity for isomerisation; in solution, the [H4Ru4(CO)10(1,1‐Walphos)] clusters isomerise to the corresponding [H4Ru4(CO)10(μ‐1,2‐Walphos)] clusters, whereas the Josiphos‐containing clusters show no tendency to isomerisation in solution. The clusters have been tested as catalysts for asymmetric hydrogenation of four prochiral α‐unsaturated carboxylic acids and the prochiral methyl ester (E)‐methyl 2‐methylbut‐2‐enoate. High conversion rates (>94 %) and selectivities of product formation were observed for almost all catalysts/catalyst precursors. The observed enantioselectivities were low or nonexistent for the Josiphos‐containing clusters and catalyst (cluster) recovery was low, suggesting that cluster fragmentation takes place. On the other hand, excellent conversion rates (99–100 %), product selectivities (99–100 % in most cases) and good enantioselectivities, reaching 90 % enantiomeric excess (ee) in certain cases, were observed for the Walphos‐containing clusters, and the clusters could be recovered in good yield after completed catalysis. Results from high‐pressure NMR and IR studies, catalyst poisoning tests and comparison of catalytic properties of two [H4Ru4(CO)10(μ‐1,2‐P‐P)] clusters (P‐P=Walphos ligands) with the analogous mononuclear catalysts [Ru(P‐P)(carboxylato)2] suggest that these clusters may be the active catalytic species, or direct precursors of an active catalytic cluster species.
Computational Study of the Mechanism and Selectivity of Palladium‐Catalyzed Propargylic Substitution with Phosphorus Nucleophiles
Authors: Jiménez‐Halla J. Oscar C. , Kalek Marcin , Stawinski Jacek , Himo Fahmi 
Published: August 2012

AbstractThe mechanism and sources of selectivity in the palladium‐catalyzed propargylic substitution reaction that involves phosphorus nucleophiles, and which yields predominantly allenylphosphonates and related compounds, have been studied computationally by means of density functional theory. Full free‐energy profiles are computed for both H‐phosphonate and H‐phosphonothioate substrates. The calculations show that the special behavior of H‐phosphonates among other heteroatom nucleophiles is indeed reflected in higher energy barriers for the attack on the central carbon atom of the allenyl/propargyl ligand relative to the ligand‐exchange pathway, which leads to the experimentally observed products. It is argued that, to explain the preference of allenyl‐ versus propargyl‐phosphonate/phosphonothioate formation in reactions that involve H‐phosphonates and H‐phosphonothioates, analysis of the complete free‐energy surfaces is necessary, because the product ratio is determined by different transition states in the respective branches of the catalytic cycle. In addition, these transition states change in going from a H‐phosphonate to a H‐phosphonothioate nucleophile.
Isolation, Biological Activity Evaluation, Structure Elucidation, and Total Synthesis of Eliamid: A Novel Complex I Inhibitor
Authors: Höfle Gerhard , Gerth Klaus , Reichenbach Hans , Kunze Brigitte , Sasse Florenz , Forche Edgar , Prusov Evgeny V. 
Published: August 2012

AbstractEliamid is a secondary metabolite isolated from two bacterial strains. This molecule features a linear polyketide backbone terminated by a tetramic acid amide moiety. Among other biological activities, eliamid shows a high and specific cytostatic action on human lymphoma and cervix carcinoma cell lines. The 2,4‐anti relative configuration of the C‐2,C‐4‐dimethyl substituted amide fragment was assigned by means of Breit’s rule. The absolute configuration of all stereocenters was determined by a combination of degradation methods, structural similarity analysis and total synthesis. The stereogenic centers were introduced by vinylogous Mukaiyama aldol reaction and two consecutive Myers alkylations. The use of pentafluorophenyl ester as acylation agent allowed the efficient formation of tetramic acid amide. The longest linear sequence in the synthesis consist of 13 steps and proceeds with 12 % overall yield. Differential spectroscopy experiments with beef heart submitochondrial particles established that eliamid is a potent inhibitor of the NADH–ubiquinone oxidoreductase complex. Additionally, biosynthesis of eliamid was investigated by feeding experiments with 13C‐labeled precursors.
Effects of Fluorine Substitution on the Shape of Neurotransmitters: the Rotational Spectrum of 2‐(2‐Fluorophenyl)Ethanamine
Authors: Melandri Sonia , Merloni Anna , Maris Assimo 
Published: August 2012

AbstractThe effects of fluorination on the conformational landscape of adrenergic neurotransmitters is exemplified trough the conformation analysis of 2‐(2‐F‐phenyl)ethanamine (2FPEA) carried out by microwave spectroscopy and quantum chemical calculations. Five different conformers of the nine possible stable ones for 2FPEA are observed by molecular‐beam Fourier‐transform microwave spectroscopy. Their unambiguous identification is possible by comparing the experimental rotational constants and the quadrupole coupling constants with those obtained by quantum chemical calculations carried out at the MP2/6‐311++G(d,p) level of theory. The relative abundances of the conformers in the jet are estimated from the relative intensities in the observed spectra. A qualitative agreement between experimental and theoretical energies was found, and the remaining deviations are explained by population transfer taking place during the adiabatic expansion. The energy landscape, which also takes the interconversion barriers between the conformers into consideration, is thus characterized completely by the strong interplay of quantum chemical methods and precise experimental data. Significant changes in energy and structure of the 2FPEA conformers are found compared to those obtained for the prototype molecule 2‐phenylethanamine (PEA).
Solvothermal synthesis of mesoporous slabstone‐like TiO2 and its photodegradation preference in a methyl orange‐rhodamine B mixture solution
Authors: Liu Kun , Zhu Lianjie , Li Naixuan , Sun Youguang , Li Hongbin , Zhu Xuchen 
Published: August 2012

AbstractMesoporous slabstone‐like anatase TiO2 micro‐nanometer composite structure has been successfully synthesized by a facile solvothermal method at 180 °C using polyethylene glycol (PEG) as a structure‐directing agent, followed by calcination at 400 °C for 2 h. The crystal structure and morphology of the product were characterized by XRD, SEM, TEM and HRTEM. Its BET specific surface area was obtained from N2 adsorption‐desorption isotherm measurement. Rhodamine B (RB) aqueous solution was used to evaluate the photocatalytic activity of the as‐prepared TiO2 under simulated sunlight irradiation and compared with that of commercial TiO2 (P25). A RB and methyl orange (MO) coexisting solution was chosen to investigate the photodegradation preference of the slabstone‐like TiO2 on these two dyes. The results show that the photocatalytic activity of the as‐prepared TiO2 is much higher than that of P25, and MO is the preferential degradation species in the MO‐RB mixture solution.
Development of Heterogeneous Catalysts for the Conversion of Levulinic Acid to γ‐Valerolactone
Authors: Wright William R. H. , Palkovits Regina 
Published: August 2012

Abstractγ‐Valerolactone (GVL) has been identified as a potential intermediate for the production of fuels and chemicals based on renewable feedstocks. Numerous heterogeneous catalysts have been used for GVL production, alongside a range of reaction setups. This Minireview seeks to outline the development of heterogeneous catalysts for the targeted conversion of levulinic acid (LA) to GVL. Emphasis has been placed on discussing specific systems, including heterogeneous noble and base metal catalysts, transfer hydrogenation, and application of scCO2 as reaction medium, with the aim of critically highlighting both the achievements and remaining challenges associated with this field.
Bauen im Bestand – Materialkennwerte von historischem Ziegelmauerwerk
Authors: Gierga Michael , Meyer Udo 
Published: August 2012

AbstractBei Instandsetzungsmaßnahmen besteht häufig die Notwendigkeit der statischen bzw. wärmetechnischen Beurteilung der Bausubstanz. Mauerziegel waren im 20. Jahrhundert der dominierende Baustoff im Wohnungsbau. Wenn der Erstellungszeitraum eingegrenzt werden kann, können unter Bezug auf die historischen Normen Materialkennwerte für eine Vorbemessung abgeschätzt werden. Im Beitrag werden für die wesentlichen Materialkennwerte Druckfestigkeit und Wärmeleitfähigkeit von im 20. Jahrhundert verwendeten Mauerziegeln die wichtigsten Informationen zusammengestellt.Conservation of buildings – material properties for historic clay masonry. Restoration works often require information about the thermal and loadbearing characteristics of the applied building materials. Clay bricks are the predominant material in housing in the 20th century. An estimation of design values of these historic materials is possible if the period of construction is known. The paper summarizes information about the material properties compressive strength and thermal conductivity of clay bricks applied during the 20th century.
Design, Synthesis, and Preliminary Evaluation of Substituted Cinnamic Acid Esters as Selective Matrix Metalloproteinase Inhibitors
Authors: Shi Zhi‐Hao , Li Nian‐Guang , Shi Qian‐Ping , Hao‐Tang  , Tang Yu‐Ping 
Published: August 2012

Abstract

Strategy, Management and Health Policy

Preclinical Research

Substituted cinnamic acid esters with extended P1′ groups were synthesized using microwave irradiation and tested for their inhibitory activities on matrix metalloproteinase (MMP)‐1, MMP‐2, and MMP‐9. Preliminary structure–activity relationship analysis and docking studies showed that hydroxyl groups in the benzene ring and the presence of extended spatial structures in the carboxylic acid played key roles in the MMP‐2 and MMP‐9 inhibitory activity and selectivity over MMP‐1.
Consequence Management: Medical Countermeasures
Authors: Bullard William 
Published: August 2012

Abstract

Strategy, Management and Health Policy

Enabling Technology, Genomics, Proteomics
Preclinical Research
Preclinical Development Toxicology, Formulation Drug Delivery, Pharmacokinetics
Clinical Development Phases I‐III Regulatory, Quality, Manufacturing
Postmarketing Phase IV

Medical countermeasure drug development is a complex field that is an important component of public and private medical preparedness. Medical professionals and emergency management planners in military, government, and private settings depend on successful drug development and collaboration among project sponsors, research institution(s), and private pharmaceutical companies. When a medical countermeasure is developed, manufacturing, distribution security, logistics, training, and protocol needs are arranged within a complex economic and political reality. The medical countermeasure products that are developed sit waiting with hope that they are never used. When they are needed, rapid access and well‐developed preparedness plans are critical for the important emergency response that is expected in the aftermath of a disaster. Preparedness plans and procedures are continually changing, and medical countermeasure practices need to change and develop further to keep pace with evolving risk. Partnerships among government, research, and the private sector can help guarantee successful drug development toward improved emergency preparedness. These elements, when combined with well‐developed preparedness plans, can help ensure the rapid availability of important medications needed to treat victims following a terrorist event or other disaster.
Efficacy of a Novel Orally Administered Formulation of DTPA Tablets for Decorporating an Intravenously Injected Radionuclide: A Comparison with Intravenously Administered Licensed DTPA
Authors: Shankar Gita N. , Weber Waylon , Doyle‐Eisele Melanie , Guilmette Raymond A. 
Published: August 2012

Abstract

Strategy, Management and Health Policy

Enabling Tchnology, Genomics, Proteomics
Preclinical Research
Preclinical Development Toxicology, Formulation Durg Delivery, Pharmacokinetics
Clinical Development Phases I‐III Regulatory, Quality, Manufacturing
Postmarketing Phase IV

A proprietary minitablet formulation of the chelating agent diethylenetriaminepentaacetic acid (DTPAMT) was administered orally to rats injected with (241
Am) (III)‐citrate and compared with untreated controls. The positive control was intravenously administered diethylenetriaminepentaacetate (DTPA) (IVDTPA). Groups of six young adult rats (three male, three female) were injected intravenously with 241
Am, with each rat placed in an individual metabolism cage for excreta collection. The groups were then treated once with IVDTPA or DTPAMT at 1 h, or 1, 5, or 14 days postinjection, with sacrifice at 8, 8, 12, and 21 days postinjection, respectively. Sacrifice of three untreated control groups occurred 8, 12, and 21 days postinjection. At necropsy, all tissues, associated urine, feces, and cage wash samples were collected and analyzed for (241
Am) content. The average recovery for all experimental groups was 95.2 ± 3.6% administered 241
Am dose. Tissue and excreta analyses of (241
Am) were compared for the treatment groups and untreated controls and with IVDTPA using two‐way analysis of variance. DTPAMT 241
Am removal efficacy was statistically significant for all administration times compared with untreated controls. For systemically administered (241
Am), the primary deposition sites, bone and liver, incurred the highest radiation doses. DTPAMT reduced liver (241
Am) content by 60–70% and bone content by 40% at treatment times of 1 h,1 day, and 5 days when compared with untreated controls. For all times, DTPAMT compared well with IVDTPA. For DTPAMT, (241
Am) excretion elevation in urine was protracted beyond that typically observed with IVDTPA.
Evaluating new severity dimensions in the DSM‐5 for bulimic syndromes using mixture modeling
Authors: Keel Pamela K. , Crosby Ross D. , Hildebrandt Thomas B. , Haedt‐Matt Alissa A. , Gravener Julie A. 
Published: August 2012

AbstractObjective:Proposed DSM‐5 severity dimensions reveal ambiguity regarding the extent to which certain features define boundaries between similar diagnoses or represent underlying dimensions within a broader category of bulimic syndromes. The current study utilized a novel mixed modeling approach that can simultaneously model latent dimensions and latent categories to address this ambiguity.Method:Data from structured clinical interviews in 528 adult participants were analyzed.Results:A three‐class solution with one severity dimension that was invariant across groups provided the best‐fitting model. Both latent Classes 1 and 2 included bulimic syndromes but were distinguished by greater purging and weight phobia in latent Class 1. Latent Class 3 resembled a noneating disorder class. External validation analyses supported significant differences among empirically derived groups.Discussion:Weight phobia contributes to categorical distinctiveness among bulimic syndromes whereas other features (purging, binge eating, and weight) may do so only in specific combinations. Uniform severity criteria may be appropriate across bulimic syndromes. © 2012 by Wiley Periodicals, Inc. (Int J Eat Disord 2013)
Childbearing and mortality among women with anorexia nervosa
Authors: Papadopoulos Fotios C. , Karamanis Georgios , Brandt Lena , Ekbom Anders , Ekselius Lisa 
Published: August 2012

AbstractObjective:To assess the association between childbearing and mortality from anorexia nervosa (AN).Method:A total of 5,251 females, from a population‐based Swedish registry, admitted with an AN diagnosis during the period 1973–2003 were included. Standardized mortality ratios (SMR) were estimated and hazard ratios (HR) were calculated using Cox regression.Results:Nulliparous women had a sixfold higher mortality due to natural causes and ninefold higher mortality due to unnatural causes compared to the general population. Parous women had higher mortality compared to the general population only due to unnatural causes. Suicide was the most common cause of death. Childbearing was associated with a 65% lower mortality. One hundred forty four women out of 1,941 parous women were hospitalized perinatally for any psychiatric disorder (7.4%).Discussion:Childbearing is associated with lower mortality among women with AN. © 2012 by Wiley Periodicals, Inc. (Int J Eat Disord 2013)
Supramolecular Hybrid Bidentate Ligands in Asymmetric Hydrogenation
Authors: Bellini Rosalba , Reek Joost N. H. 
Published: August 2012

AbstractIn this study we introduce a novel class of supramolecular bidentate hybrid ligands and their application in the rhodium‐catalysed asymmetric hydrogenation of prochiral olefins. A new supramolecular strategy is reported in which the two nonequivalent phosphorus atoms are linked covalently to a chiral scaffold, and the supramolecular interactions are used to control the second coordination sphere of the transition‐metal catalyst. The supramolecular assembly is formed in situ by selective interaction between the nitrogen‐donor atoms and the zinc(II) template, which is essential for obtaining high activity and selectivity. The investigations of the different zinc(II) and ruthenium(II) templates on the reaction parameters revealed a dependence of the activity and selectivity on the association constant between the supramolecular template and the pyridyl ligands. The scope of the supramolecular assemblies was explored in the Rh‐catalysed asymmetric hydrogenation of α‐dehydroamino acid esters and Roche ester derivatives. High activities and good to excellent enantioselectivities up to 99 % ee were obtained with the supramolecular ligands. Application of the supramolecular strategy on the basis of variations of the steric and electronic properties of zinc(II) templates demonstrate that these changes can influence key reaction parameters such as activity and selectivity.
Synthesis and Characterization of Dioxopyrrolopyrrole Derivatives Having Electron‐Withdrawing Groups
Authors: Yamagata Takuya , Kuwabara Junpei , Kanbara Takaki 
Published: August 2012

AbstractNew dioxopyrrolopyrrole (DPP) derivatives bearing electron‐withdrawing groups have been synthesized, and their photophysical properties and redox behaviors have been examined. The electron‐accepting abilities of the derivatives were elucidated by cyclic voltammetry (CV) and redox titration analysis. The introduction of the electron‐withdrawing groups modulated the redox properties of the DPP core, and the addition of the 1,1,4,4‐tetracyanobutadiene (TCBD) moieties created a multi‐redox system. The application of TD‐DFT (time‐dependent density functional theory) revealed the HOMO and LUMO of the compounds, and the calculation results were consistent with the photophysical and electrochemical properties of the compounds. The TCBD moieties provided the dye molecule with unique physical properties such as broad charge‐transfer absorption bands and reversible multi‐redox behavior.