bluuebunny/crossref_metadata_2025_split huggingface dataset:
Synthesis and Characterization of New 8-trifluloromethyl Quinazolin-2,4-(3H)-Dione Nucleosides
Authors: Break Laila M. 
Published: January 2017

Synthesis of 8-trifluloromethyl quinazolin-2,4-(1H,3H)-dione 2. which have been ribosylated by coupling with 1-O-acetyl-2,3,5-tri-O-benzoyl-
A VIVÊNCIA DE MULHERES NO PARTO DOMICILIAR PLANEJADO
Authors: Kruno Rosimery Barão , Silva Tatiane Osvaldt da , Trindade Patrícia Taís de Oliveira 
Published: January 2017

Objetivou-se conhecer a vivência de mulheres que tiveram partos domiciliares planejados e desvelar os motivos dessa opção. Estudo qualitativo que entrevistou oito mulheres cujos partos domiciliares foram planejados. A coleta de dados ocorreu através de entrevista semi-estruturada em outubro de 2014. A análise dos dados baseou-se no método temático de onde emergiram as categorias e subcategorias: (a) Motivações para o parto domiciliar, (b) Vivenciando o parto domiciliar: (b1) Empoderamento e transformação, (b2) Aliviando a dor, (b3) Corte tardio do cordão umbilical (b4), Placenta e ancestralidade; (c) A família e o parto domiciliar. As motivações para o parto domiciliar envolveram oposição às rotinas hospitalares e a falta de privacidade e autonomia da parturiente sobre seu corpo e seu filho. As vivências foram descritas como empoderadoras, conferindo-lhes maior valorização familiar. O parto domiciliar planejado é uma realidade crescente no Brasil, devido à divulgação de evidências científicas obstétricas e relatos bem-sucedidos. A mulher atual busca uma vivência de parto que transcenda o aspecto biológico.Descritores: Humanização do Parto, Parto Domiciliar, Saúde da Mulher, Enfermeira Obstétrica.
AVALIAÇÃO DOS EFEITOS ANTI-GENOTÓXICOS DE Phyllanthus niruri (EUPHORBIACEAE) EM LEUCÓCITOS HUMANOS EXPOSTOS A AGENTE AGRESSOR
Authors: Leão Maria Fernanda de Moura , Güez Camila Martins , Duarte Jonathaline Apollo , Schmitt Elizandra Gomes , Quintana Luciane Dias , Zambrano Léa Augusta de Bairros , Rocha Mariana Balhego , Zuravski Luísa , Oliveira Luís Flávio Souza de , Machado Michel Mansur 
Published: January 2017

Em muitos lugares ao redor do mundo as plantas medicinais ou parte delas são usadas de forma paliativa ou curativa para o tratamento de diversas enfermidades, devido a dificuldade ao acesso a tratamentos convencionais. Nesse contexto, preparações a base de Phyllanthus niruri, que é popularmente conhecida como “Quebra-Pedra” ou “Erva-Pombinha” tem sido muito usadas no tratamento de diversas enfermidades como hipertensão, diabetes, cálculos renais, entre outros. O presente estudo visou avaliar a capacidade anti-genotóxica do extrato hidroalcoólico de Phyllanthus niruri, através da análise fitoquímica e dosagem de compostos, avaliação de parâmetros genotoxicológicos e oxidativos. Os resultados mostram que o Phyllanthus niruri possui uma grande quantidade de compostos antioxidantes, tendo estes ação na proteção em nível de DNA, onde o extrato mostrou-se capaz de aumentar a viabilidade celular e de parâmetro oxidativos, mostrando ser capaz de diminuir a peroxidação lipídica.Descritores: Phyllanthus niruri; Cultura Celular; Leucócitos; Genotoxicidade
Developing the Leuven Embedded Figures Test (L-EFT): testing the stimulus features that influence embedding
Authors: de-Wit Lee , Huygelier Hanne , Van der Hallen Ruth , Chamberlain Rebecca , Wagemans Johan 
Published: January 2017

BackgroundThe Embedded Figures Test (EFT, developed by Witkin and colleagues (1971)) has been used extensively in research on individual differences, particularly in the study of autism spectrum disorder. The EFT was originally conceptualized as a measure of field (in)dependence, but in recent years performance on the EFT has been interpreted as a measure of local versus global perceptual style. Although many have used the EFT to measure perceptual style, relatively few have focused on understanding the stimulus features that cause a shape to become embedded. The primary aim of this work was to investigate the relation between the strength of embedding and perceptual grouping on a group level.MethodNew embedded figure stimuli (both targets and contexts) were developed in which stimulus features that may influence perceptual grouping were explicitly manipulated. The symmetry, closure and complexity of the target shape were manipulated as well as its good continuation by varying the number of lines from the target that continued into the context. We evaluated the effect of these four stimulus features on target detection in a new embedded figures task (Leuven Embedded Figures Test, L-EFT) in a group of undergraduate psychology students. The results were then replicated in a second experiment using a slightly different version of the task.ResultsStimulus features that influence perceptual grouping, especially good continuation and symmetry, clearly affected performance (lower accuracy, slower response times) on the L-EFT. Closure did not yield results in line with our predictions.DiscussionThese results show that some stimulus features, which are known to affect perceptual grouping, also influence how effectively a stimulus becomes embedded in different contexts. Whether these results imply that the EFT measures individual differences in perceptual grouping ability must be further investigated.
An examination of factors potentially influencing birth distributions in golden snub-nosed monkeys (Rhinopithecus roxellana)
Authors: Xiang Zuofu , Yang Wanji , Qi Xiaoguang , Yao Hui , Grueter Cyril C. , Garber Paul A. , Li Baoguo , Li Ming 
Published: January 2017

Many species of primates are considered seasonal breeders, but the set of factors, such as food availability, day length and temperature, that influence the timing of reproductive events for both wild and captive individuals remains unclear. Here, we examine the role of factors in shaping breeding patterns inRhinopithecus roxellana, a temperate colobine primate. We used circular statistics to describe and compare the patterns of reproductive seasonality among individuals in 13 captive groups and two free ranging but provisioned groups at various locations throughout China. Almost 90% of births occurred in March, April and May in adult females residing in both free ranging (n = 131) and captive groups (n = 407). Births occurred principally in 2–4 months prior to the peak of food availability, while conceptions occurred in 1–2 months after the peak of food availability in free ranging but provisioned groups. Day length (latitude) had a significant effect on the timing of reproduction. However, females that experienced a wide variation of temperature between the lowest and highest monthly average temperature had a later conception date. These results support that day length and temperature might be factor influencing the timing of reproductive activity.
Lowest matric potential in quartz: Metadynamics evidence
Authors: Zhang Chao , Dong Yi , Liu Zhen 
Published: January 2017

AbstractThe lowest matric potential is an important soil property characterizing the strength of retaining water molecules and a key parameter in defining a complete soil water retention curve. However, the exact value of the lowest matric potential is still unclear and cannot be measured due to the limitation of current experimental technology. In this study, a general theoretical framework based on metadynamics was proposed to determine the lowest matric potential in quartz minerals. The matric potential was derived from partial volume free energy and can be further calculated by the difference between the adsorption free energy and self‐hydration free energy. Metadynamics was employed to enhance molecular dynamics for determination of the adsorption free energy. In addition to the water‐mineral interaction, the adsorptive water layer structure was identified as an important mechanism that may lower the free energy of water molecules. The lowest matric potential for quartz mineral was found as low as −2.00 GPa.
Evolution of seismicity near the southernmost terminus of the San Andreas Fault: Implications of recent earthquake clusters for earthquake risk in southern California
Authors: Hauksson Egill , Meier Men‐Andrin , Ross Zachary E. , Jones Lucile M. 
Published: January 2017

AbstractThree earthquake clusters that occurred in the direct vicinity of the southern terminus of the San Andreas Fault (SAF) in 2001, 2009, and 2016 raised significant concern regarding possible triggering of a major earthquake on the southern SAF, which has not ruptured in more than 320 years. These clusters of small and moderate earthquakes with M ≤ 4.8 added to an increase in seismicity rate in the northern Brawley seismic zone that began after the 1979 Mw 6.5 Imperial Valley earthquake, in contrast to the quiet from 1932 to 1979. The clusters so far triggered neither small nor large events on the SAF. The mostly negative Coulomb stress changes they imparted on the SAF may have reduced the likelihood that the events would initiate rupture on the SAF, although large magnitude earthquake triggering is poorly understood. The relatively rapid spatial and temporal migration rates within the clusters imply aseismic creep as a possible driver rather than fluid migration.
Observational needs for estimating Alaskan soil carbon stocks under current and future climate
Authors: Vitharana U. W. A. , Mishra U. , Jastrow J. D. , Matamala R. , Fan Z. 
Published: January 2017

AbstractRepresenting land surface spatial heterogeneity when designing observation networks is a critical scientific challenge. Here we present a geospatial approach that utilizes the multivariate spatial heterogeneity of soil‐forming factors—namely, climate, topography, land cover types, and surficial geology—to identify observation sites to improve soil organic carbon (SOC) stock estimates across the State of Alaska, USA. Standard deviations in existing SOC samples indicated that 657, 870, and 906 randomly distributed pedons would be required to quantify the average SOC stocks for 0–1 m, 0–2 m, and whole‐profile depths, respectively, at a confidence interval of 5 kg C m−2. Using the spatial correlation range of existing SOC samples, we identified that 309, 446, and 484 new observation sites are needed to estimate current SOC stocks to 1 m, 2 m, and whole‐profile depths, respectively. We also investigated whether the identified sites might change under future climate by using eight decadal (2020–2099) projections of precipitation, temperature, and length of growing season for three representative concentration pathway (RCP 4.5, 6.0, and 8.5) scenarios of the Intergovernmental Panel on Climate Change. These analyses determined that 12 to 41 additional sites (906 + 12 to 41; depending upon the emission scenarios) would be needed to capture the impact of future climate on Alaskan whole‐profile SOC stocks by 2100. The identified observation sites represent spatially distributed locations across Alaska that captures the multivariate heterogeneity of soil‐forming factors under current and future climatic conditions. This information is needed for designing monitoring networks and benchmarking of Earth system model results.
Examination of the seepage face boundary condition in subsurface and coupled surface/subsurface hydrological models
Authors: Scudeler C. , Paniconi C. , Pasetto D. , Putti M. 
Published: January 2017

AbstractA seepage face is a nonlinear dynamic boundary that strongly affects pressure head distributions, water table fluctuations, and flow patterns. Its handling in hydrological models, especially under complex conditions such as heterogeneity and coupled surface/subsurface flow, has not been extensively studied. In this paper, we compare the treatment of the seepage face as a static (Dirichlet) versus dynamic boundary condition, we assess its resolution under conditions of layered heterogeneity, we examine its interaction with a catchment outlet boundary, and we investigate the effects of surface/subsurface exchanges on seepage faces forming at the land surface. The analyses are carried out with an integrated catchment hydrological model. Numerical simulations are performed for a synthetic rectangular sloping aquifer and for an experimental hillslope from the Landscape Evolution Observatory. The results show that the static boundary condition is not always an adequate stand‐in for a dynamic seepage face boundary condition, especially under conditions of high rainfall, steep slope, or heterogeneity; that hillslopes with layered heterogeneity give rise to multiple seepage faces that can be highly dynamic; that seepage face and outlet boundaries can coexist in an integrated hydrological model and both play an important role; and that seepage faces at the land surface are not always controlled by subsurface flow. The paper also presents a generalized algorithm for resolving seepage face outflow that handles heterogeneity in a simple way, is applicable to unstructured grids, and is shown experimentally to be equivalent to the treatment of atmospheric boundary conditions in subsurface flow models.
Current Risk Adjustment and Comorbidity Index Underperformance in Predicting Post‐Acute Utilization and Hospital Readmissions After Joint Replacements: Implications for Comprehensive Care for Joint Replacement Model
Authors: Kumar Amit , Karmarkar Amol , Downer Brian , Vashist Amit , Adhikari Deepak , Al Snih Soham , Ottenbacher Kenneth 
Published: January 2017

ObjectiveTo compare the performances of 3 comorbidity indices, the Charlson Comorbidity Index, the Elixhauser Comorbidity Index, and the Centers for Medicare & Medicaid Services (CMS) risk adjustment model, Hierarchical Condition Category (HCC), in predicting post‐acute discharge settings and hospital readmission for patients after joint replacement.MethodsA retrospective study of Medicare beneficiaries with total knee replacement (TKR) or total hip replacement (THR) discharged from hospitals in 2009–2011 (n = 607,349) was performed. Study outcomes were post‐acute discharge setting and unplanned 30‐, 60‐, and 90‐day hospital readmissions. Logistic regression models were built to compare the performance of the 3 comorbidity indices using C statistics. The base model included patient demographics and hospital use. Subsequent models included 1 of the 3 comorbidity indices. Additional multivariable logistic regression models were built to identify individual comorbid conditions associated with high risk of hospital readmissions.ResultsThe 30‐, 60‐, and 90‐day unplanned hospital readmission rates were 5.3%, 7.2%, and 8.5%, respectively. Patients were most frequently discharged to home health (46.3%), followed by skilled nursing facility (40.9%) and inpatient rehabilitation facility (12.7%). The C statistics for the base model in predicting post‐acute discharge setting and 30‐, 60‐, and 90‐day readmission in TKR and THR were between 0.63 and 0.67. Adding the Charlson Comorbidity Index, the Elixhauser Comorbidity Index, or HCC increased the C statistic minimally from the base model for predicting both discharge settings and hospital readmission. The health conditions most frequently associated with hospital readmission were diabetes mellitus, pulmonary disease, arrhythmias, and heart disease.ConclusionThe comorbidity indices and CMS‐HCC demonstrated weak discriminatory ability to predict post‐acute discharge settings and hospital readmission following joint replacement.
Ligand‐Free C–C Coupling Reactions Promoted by Hexagonal Boron Nitride‐Supported Palladium(II) Catalyst in Water
Authors: Cheng Xu , Li Weijian , Nie Ruifang , Ma Xiaojun , Sang Rui , Guo Li , Wu Yong 
Published: January 2017

AbstractA micron‐scale palladium(II) material has been successfully prepared using Schiff base‐modified hexagonal boron nitride as a support and used for the first time as an efficient and recyclable catalyst in organic synthesis. The morphology, composition, metal loading and thermal stability of the catalyst were studied using scanning electron microscopy (SEM), X‐ray photoelectron spectroscopy (XPS), X‐ray diffraction (XRD), infrared spectroscopy (FT‐IR), inductively coupled plasma (ICP) and thermogravimetric (TG) analyses. Then, the micron material was tested in various C–C cross‐coupling reactions and exhibited excellent catalytic activities in the Suzuki and Heck reactions. Moreover, the catalyst could be easily recovered by simple filtration and reused at least ten times without significant loss of its catalytic activity. In general, this work demonstrates the possibility of using Schiff‐base@hexagonal boron nitride as an efficient support for heterogeneous catalysts.magnified image
Palladium‐Catalyzed Oxidative Sulfamidation: A Stereoselective Synthesis for Enesulfonamides
Authors: Panda Niranjan , Yadav Sushree Arpitabala , Giri Santanab 
Published: January 2017

AbstractA palladium‐catalyzed protocol involving oxidative C–H sulfamidation of electron‐deficient terminal alkenes is described for the stereoselective synthesis of Z‐enesulfonamides. The possible intramolecular hydrogen bonding between the sulfamido proton (SO2N–H) and the carbonyl oxygen (C=O) of the ester group provides extra stability to the resulting alkyl‐palladium complex as well as to the transition state. Notably, this reaction operates at room temperature under ligand‐free conditions and does not require any inert atmosphere or dry solvent or expensive terminal oxidant. The present protocol enables the stereoselective synthesis of Z‐enesulfonamides from the primary sulfonamides and of E‐enesulfonamides from N‐substituted sulfonamides. Furthermore, the selective deallylation of sulfonamides in the presence of an N‐benzyl group was performed under the above reaction conditions.magnified image
Palladium(II)/N‐Heterocyclic Carbene‐Catalyzed Regioselective Heteroannulation of Tertiary Propargyl Alcohols and o‐Haloanilines to form 2‐Alkenylindoles
Authors: Panyam Pradeep Kumar Reddy , Gandhi Thirumanavelan 
Published: January 2017

AbstractMonometallic and bimetallic palladium(II)/N‐heterocyclic carbene complexes appended with naphthalimide or bisnaphthalimide moieties were designed, synthesized, and characterized. Employment of these catalysts brings about the step‐economic and regioselective heteroannulation of tertiary propargyl alcohols with o‐haloanilines resulting in biologically and pharmaceutically relevant 2‐alkenylindoles. Basis for the regioselective heteroannulation is unraveled by coordination of the propargylic hydroxy moiety to palladium during insertion. Embracing this methodology, a single regioisomer of unsymmetrical 2,3‐disubstituted indoles could be achieved through late‐stage modification. The role of the naphthalimide or bisnaphthalimide appended to the NHC on the catalytic efficiency has been studied.magnified image
Proteintemplat‐gesteuerte Fragmentligationen – von der molekularen Erkennung zur Wirkstofffindung
Authors: Jaegle Mike , Wong Ee Lin , Tauber Carolin , Nawrotzky Eric , Arkona Christoph , Rademann Jörg 
Published: January 2017

AbstractProteintemplat‐gesteuerte Fragmentligationen sind ein neuartiges Konzept zur Unterstützung der Wirkstofffindung und können dazu beitragen, die Wirksamkeit von Proteinliganden zu verbessern. Es handelt sich dabei um chemische Reaktionen zwischen niedermolekularen Verbindungen (“Fragmenten”), die die Oberfläche eines Proteins als Reaktionsgefäß verwenden, um die Bildung eines Proteinliganden mit erhöhter Bindungsaffinität zu katalysieren. Die Methode nutzt die molekulare Erkennung kleiner reaktiver Fragmente durch die Proteine sowohl zur Assemblierung der Liganden als auch zur Identifizierung bioaktiver Fragmentkombinationen. Chemische Synthese und Bioassay werden dabei in einem Schritt vereint. Dieser Aufsatz diskutiert die biophysikalischen Grundlagen der reversiblen und irreversiblen Fragmentligationen und gibt einen Überblick über die Methoden, mit denen die durch das Proteintemplat gebildeten Ligationsprodukte detektiert werden können. Der chemische Reaktionsraum und aktuelle Anwendungen wie auch die Bedeutung dieses Konzeptes für die Wirkstofffindung werden erörtert.
Deprotonierung eines Hydridoborat‐Anions
Authors: Landmann Johannes , Keppner Fabian , Hofmann Daniel B. , Sprenger Jan A. P. , Häring Mathias , Zottnick Sven H. , Müller‐Buschbaum Klaus , Ignat'ev Nikolai V. , Finze Maik 
Published: January 2017

AbstractDie Reaktionen von [BH(CN)3]− mit starken nicht‐nucleophilen Basen sind die ersten Beispiele für die Deprotonierung eines Hydridoborat‐Anions. Diese liefern Alkalimetall‐Salze mit dem Tricyanoborat‐Dianion B(CN)32− in bis zu 97 % Ausbeute und 99.5 % Reinheit. [BH(CN)3]− ist weniger acide als (Me3Si)2NH, aber eine stärkere Säure als iPr2NH. Sterisch weniger gehinderte, stärker nucleophile Basen wie PhLi und MeLi greifen hauptsächlich die CN‐Gruppen unter Bildung von Imino‐Dianionen [RC(N)B(CN)3]2− an, die mit Wasser zu Ketonen vom Typ [RC(O)B(CN)3]− reagieren. Das Bor‐zentrierte Nucleophil B(CN)32− reagiert mit CO2 und CN+‐Reagenzien in exzellenten Ausbeuten zu Salzen mit dem [B(CN)3CO2]2−‐ bzw. dem Tetracyanoborat‐Anion [B(CN)4]−.
Protein‐Templated Fragment Ligations—From Molecular Recognition to Drug Discovery
Authors: Jaegle Mike , Wong Ee Lin , Tauber Carolin , Nawrotzky Eric , Arkona Christoph , Rademann Jörg 
Published: January 2017

AbstractProtein‐templated fragment ligation is a novel concept to support drug discovery and can help to improve the efficacy of protein ligands. Protein‐templated fragment ligations are chemical reactions between small molecules (“fragments”) utilizing a protein's surface as a reaction vessel to catalyze the formation of a protein ligand with increased binding affinity. The approach exploits the molecular recognition of reactive small‐molecule fragments by proteins both for ligand assembly and for the identification of bioactive fragment combinations. In this way, chemical synthesis and bioassay are integrated in one single step. This Review discusses the biophysical basis of reversible and irreversible fragment ligations and gives an overview of the available methods to detect protein‐templated ligation products. The chemical scope and recent applications as well as future potential of the concept in drug discovery are reviewed.
Polyacrylamide hydrogels for stone restoration: Effect of salt solutions on swelling/deswelling degree and dynamic correlation length
Authors: Vicini Silvia , Castellano Maila , Faria Soares Lima Meiriane C. , Licinio Pedro , Goulart Silva Glaura 
Published: January 2017

ABSTRACTHydrogels have prominent roles in many fields, being applied from the biomedical and pharmacological to engineering and chemical fields. Polyacrylamide (PAM) hydrogels with different crosslinking degree are synthesized and studied in this work by different analytical techniques. Swelling properties are characterized in water and in different aqueous salt solutions, and the results are correlated with the dynamic light scattering measurements of swollen hydrogels; it is demonstrated that gels are more swollen in salt solutions than in pure water. The dynamic correlation length in the swollen gel networks follows closely their mean linkage distance in accordance with De Gennes prescription. SEM observations show that the porous structure is associated with the variation of crosslinking agent amount. The cleaning process of artwork, in the cultural heritage field, can strongly benefit from the use of hydrogels. The desalting efficiency of the gel, when applied to salt contaminated stone surface for cleaning purpose, is tested and the ability of remove efflorescence is demonstrated. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 44726.