bluuebunny/crossref_metadata_2025_split huggingface dataset:
Bio‐Organometallic Derivatives of Antibacterial Drugs
Authors: Sierra Miguel A. , Casarrubios Luis , de la Torre María C. 
Published: February 2019

AbstractOveruse and misuse of antibacterial drugs has resulted in bacteria resistance and in an increase in mortality rates due to bacterial infections. Therefore, there is an imperative necessity of new antibacterial drugs. Bio‐organometallic derivatives of antibacterial agents offer an opportunity to discover new active antibacterial drugs. These compounds are well‐characterized products and, in several examples, their antibacterial activities have been studied. Both inhibition of the antibacterial activity and strong increase in the antibiotic activity of the parent drug have been found. The synthesis of the main classes of bio‐organometallic derivatives of these drugs, as well as examples of the use of structure–activity relation (SAR) studies to increase the activity and to understand the mode of action of bio‐organometallic antimicrobial peptides (BOAMPs) and platensimicyn bio‐organometallic mimics is presented in this article.
Ligand Exchange Strategy for Tuning of Helicity Inversion Speeds of Dynamic Helical Tri(saloph) Metallocryptands
Authors: Sakata Yoko , Chiba Shunsuke , Miyashita Masato , Nabeshima Tatsuya , Akine Shigehisa 
Published: February 2019

AbstractInvited for the cover of this issue is the group of Shigehisa Akine at the Kanazawa University and the University of Tsukuba. The image depicts a scene with a triple helical molecule with a right‐handed helicity going into the world of mirror images upon the ligand exchange of the initial amines (orange‐colored) with the entering amines (green‐colored). Read the full text of the article at 10.1002/chem.201805799.
Chiroptical Properties of Twisted Acenes: Experimental and Computational Study
Authors: Bedi Anjan , Gidron Ori 
Published: February 2019

AbstractInvited for the cover of this issue is the group of Ori Gidron at The Hebrew University of Jerusalem. The image depicts a twisted anthracene backbone, in right‐ and left‐handed helicities. Read the full text of the article at 10.1002/chem.201805728.
A Broad‐Spectrum Synthesis of Tetravinylethylenes
Authors: Horvath Kelsey L. , Newton Christopher G. , Roper Kimberley A. , Ward Jas S. , Sherburn Michael S. 
Published: February 2019

AbstractThe first general synthesis of compounds of the tetravinylethylene (TVE) family is reported. Ramirez‐type dibromo‐olefination of readily accessible penta‐1,4‐dien‐3‐ones generates 3,3‐dibromo[3]dendralenes, which undergo twofold Negishi, Suzuki–Miyaura or Mizoroki–Heck reactions with a wide variety of olefinic coupling partners. This route delivers a broad range of unsymmetrically substituted tetravinylethylenes with up to three different alkenyl substituents attached to the central C=C bond. The extensive scope of the approach is demonstrated by the preparation of the first higher order oligo‐alkenic through‐conjugated/cross‐conjugated hybrid compounds. An unsymmetrically substituted TVE is shown to undergo a domino electrocyclization–cycloaddition with high site‐selectivity and diastereoselectivity, thereby demonstrating the substantial synthetic potential of substituted TVEs for controlled, rapid structural complexity generation.
A Cocktail Interaction Study Evaluating the Drug‐Drug Interaction Potential of the Perpetrator Drug ASP8477 at Multiple Ascending Dose Levels
Authors: Treijtel Nicoline , Collins Christiane , van Bruijnsvoort Michel , Fuhr Rainard , Ernault Etienne , Gangaram‐Panday Shanti , Passier Paul 
Published: February 2019

AbstractASP8477 (molecular weight 325.36 g/mol) is a fatty acid amide hydrolase inhibitor intended for the treatment of neuropathic pain. Results from in vitro studies indicated that ASP8477 is a direct inhibitor of cytochrome P450 (CYP) 2C8, 2C9, 2C19, 2D6, and 3A4 enzymes at expected efficacious concentrations, with the strongest effect on CYP2C19; a phase 1 study confirmed ASP8477 to be a CYP2C19 inhibitor. To further evaluate the interaction potential of ASP8477, a cocktail interaction study was performed using the probe substrates of the validated Inje cocktail containing losartan (CYP2C9), omeprazole (CYP2C19), dextromethorphan (CYP2D6), and midazolam (CYP3A4). Because ASP8477 shows nonlinear pharmacokinetics, 3 doses (20, 60, and 100 mg) were evaluated. This study revealed changes in exposure (area under the concentration‐time curve) of the probe substrates after treatment with 20, 60, and 100 mg ASP8477, respectively, compared with substrates alone with geometric mean ratios of: midazolam, 119%, 151%, and 158%; losartan, 107%, 144%, and 190%; omeprazole, 213%, 456%, and 610%; and dextromethorphan, 138%, 340%, and 555% (with increasing doses, respectively). Overall, ASP8477 was a weak inhibitor for CYP3A4 and CYP2C9, a moderate to strong inhibitor for CYP2C19, and a weak to strong inhibitor for CYP2D6, with doses from 20 to 100 mg. This study confirmed that the Inje cocktail approach was able to detect relevant drug‐drug interactions impacting further development of ASP8477 and future therapeutic use. With the approach used here, the inhibiting effect of a perpetrator drug on different CYP enzymes can be evaluated, and at different doses, thereby supporting dose recommendations for potential interactions.
A performance analysis of the first generation of HPC‐optimized Arm processors
Authors: McIntosh‐Smith Simon , Price James , Deakin Tom , Poenaru Andrei 
Published: February 2019

SummaryIn this paper, we present performance results from Isambard, the first production supercomputer to be based on Arm CPUs that have been optimized specifically for HPC. Isambard is the first Cray XC50 “Scout” system, combining Cavium ThunderX2 Arm‐based CPUs with Cray's Aries interconnect. The full Isambard system will be delivered in the summer of 2018, when it will contain over 10 000 Arm cores. In this work, we present node‐level performance results from eight early‐access nodes that were upgraded to B0 beta silicon in March 2018. We present node‐level benchmark results comparing ThunderX2 with mainstream CPUs, including Intel Skylake and Broadwell, as well as Xeon Phi. We focus on a range of applications and mini‐apps important to the UK national HPC service, ARCHER, as well as to the Isambard project partners and the wider HPC community. We also compare performance across three major software toolchains available for Arm: Cray's CCE, Arm's version of Clang/Flang/LLVM, and GNU.
Manipulation of Supramolecular Columnar Structures of H‐Bonded Donor‐Acceptor Units through Geometrical Nanoconfinement
Authors: Park Wongi , Feringán Beatriz , Yang Minyong , Ryu Seong Ho , Ahn Hyungju , Shin Tae Joo , Sierra Teresa , Giménez Raquel , Yoon Dong Ki 
Published: February 2019

AbstractAmbipolar organic semiconductors are considered promising for organic electronics because of their interesting electric properties. Many hurdles remain yet to be overcome before they can be used for practical applications, especially because their orientation is hard to control. We demonstrate a method to control the orientation of columnar structures based on a hydrogen (H)‐bonded donor‐acceptor complex between a star‐shaped tris(triazolyl)triazine and triphenylene‐containing benzoic acid, using physicochemical nanoconfinement. The molecular configuration and supramolecular columnar assemblies in a one‐dimensional porous anodic aluminium oxide (AAO) film were dramatically modulated by controlling the pore‐size and by chemical modification of the inner surface of the porous AAO film. In situ experiments using grazing‐incidence X‐ray diffraction (GIXRD) were carried out to investigate the structural evolution produced at the nanometer scale by varying physicochemical conditions. The resulting highly ordered nanostructures may open a new pathway to effectively control the alignment of liquid crystal ambipolar semiconductors.
Cadmium‐Based Coordination Polymers from 1D to 3D: Synthesis, Structures, and Photoluminescent and Electrochemiluminescent Properties
Authors: Chen Zhonghang , Zhang Shuhua , Zhang Shaomei , Sun Quanchun , Xiao Yu , Wang Kai 
Published: February 2019

AbstractCadmium‐based coordination polymers, namely, {[Cd(HL)(L)] ⋅ HN(Et)3}n (1), [Cd2(L)2(H2O)5]n (2), [Cd(L)(phen)]n (3), [Cd(L)(2,2′‐bpy)]n (4), [Cd(L)(4,4′‐bpy)]n (5), [Cd(L)(bpp)]n (6), [Cd(L)(dpa)]n (7), {[Cd(L)(dpa)] ⋅ H2O}n (8) (H2L=4,4′‐((p‐tolylazanediyl)bis(methylene))dibenzoic acid, phen=1,10‐phenanthroline, 2,2′‐bpy=2,2′‐bipyridine, 4,4′‐bpy=4,4′‐bipyridine, bpp=1,3‐bis(4‐pyridyl)propane, dpa=bis(4‐pyridyl)amine) have been synthesized in hydro/solvothermal reactions. 1 is a 4‐connect 3D network with an eightfold interpenetrating diamond topology. The 1D ladder chain structure of 2 was composed of the dinuclear [Cd2(CO2)4] subunit bridged with two L2− ligands. 3 shows a 1D double‐chain with a channel formed by edging out the coordination water with the rigid co‐ligand phen. Polymer 4 displays a 2D lamellar structure based on superseding the coordination water molecules by the rigid chelating auxiliary ligands 2,2′‐bpy. By substituting the small molecules with a rigid bridging ligand 4,4′‐bpy, a 2D undulating structure of 5 was built. Compounds 6 and 7 exhibit a 2D layer structure with a 4‐connect (44 ⋅ 62) sql‐net. Compound 8 presents a 3D architecture with a sixfold interpenetrating diamond topology. Through our construction strategy, versatile structures from 1D–3D have been rationally designed by controlling the process condition and rigid/flexible of N‐donor spacers. Additionally, the photoluminescence, charge transfer, and electrochemical luminescence (ECL) properties of 1–8 have been demonstrated.
Photochromic Diarylethenes Designed for Surface Deposition: From Self‐Assembled Monolayers to Single Molecules
Authors: Dela Cruz Calupitan Jan Patrick , Galangau Olivier , Nakashima Takuya , Kawai Tsuyoshi , Rapenne Gwénaël 
Published: February 2019

AbstractThe efficient switching that can occur between two stable isomers of diarylethenes makes them particularly promising targets for opto‐ and molecular electronics. To examine these classes of molecules for electronics applications, they have been subjected to a series of scanning tunneling microscopy (STM) experiments, which are the focus of this Review. A brief introduction to the chemical design of diarylethenes in terms of their switching capabilities along with the basics of STM are presented. Next, initial STM studies on these compounds under ambient conditions are discussed. An overview of how molecular design affects the isomerization and self‐assembly of diarylethenes at the solid‐liquid interface as investigated by STM is then presented, as well as single‐molecule studies under ultrahigh vacuum. The last section presents further prospects for molecular design in the field.
Scalable Synthesis of Sequence‐Defined Oligomers via Photoflow Chemistry
Authors: Van De Walle Matthias , De Bruycker Kevin , Junkers Tanja , Blinco James P. , Barner‐Kowollik Christopher 
Published: February 2019

AbstractThe development of practical routes that enable the synthesis of unimolecular non‐natural macromolecules on multi‐gram scales remains a key challenge in polymer chemistry. Herein, we present a continuous flow setup employing the light‐induced chemistry based on photocaged dienes as a controlled ligation system to establish a new platform for scalable monodisperse macromolecular synthesis. 800 mg of sequence‐defined linear chains with 8 repeating units were obtained in a sequential protecting group based 2‐step process. The current study demonstrates that photoflow synthesis is a viable approach to generate large quantities of monodisperse oligomers.
1H−15N HMBC NMR as a tool for rapid identification of isomeric azaindoles: The case of 5F‐MDMB‐P7AICA
Authors: Martek Bruno Aleksander , Mihelač Mateja , Gazvoda Martin , Virant Miha , Urankar Damijana , Krivec Marko , Gostič Tomaž , Nemec Brigita , Koštrun Bojana , Janežič Mojca , Klemenc Sonja , Košmrlj Janez 
Published: February 2019

AbstractThe high frequency of the synthetic cannabinoid receptor agonists (SCRAs) emergence renders this group of new psychoactive compounds particularly demanding in terms of detection, identification, and responding. Without the available reference material, one of the specific problems is differentiation and structure elucidation of constitutional isomers. Herein, we report a simple and efficient flow chart diagram applicable for a rapid nuclear magnetic resonance (NMR) identification and differentiation between azaindoles, 4‐, 5‐, 6‐, and 7‐azaindole, which is a common structural motif of synthetic cannabinoids. The flow chart diagram is based on 1H NMR and 1H–15N NMR spectra, and to prove the concept, it has been tested on 5F‐MDMB‐P7AICA (1). Spectral and analytical data including standard 1D and 2D NMR spectra, gas chromatography−mass spectrometry (GC−MS), Fourier transform infrared−attenuated total reflectant (FTIR−ATR), Raman, melting point, and combustion analysis are provided for compound 1.
Mallard resource selection trade‐offs in a heterogeneous environment during autumn and winter
Authors: Palumbo Matthew D. , Petrie Scott A. , Schummer Michael , Rubin Benjamin D. , Bonner Simon 
Published: February 2019

AbstractAnimals select resources to maximize fitness but associated costs and benefits are spatially and temporally variable. Differences in wetland management influence resource availability for ducks and mortality risk from duck hunting. The local distribution of the Mallard (Anas platyrhynchos) is affected by this resource heterogeneity and variable risk from hunting. Regional conservation strategies primarily focus on how waterfowl distributions are affected by food resources during the nonbreeding season. To test if Mallard resource selection was related to the abundance of resources, risks, or a combination, we studied resource selection of adult female Mallards during autumn and winter. We developed a digital spatial layer for Lake St. Clair, Ontario, Canada, that classified resources important to Mallards and assigned these resources a risk level based on ownership type and presumed disturbance from hunting. We monitored 59 individuals with GPS back‐pack transmitters prior to, during, and after the hunting season and used discrete choice modeling to generate diurnal and nocturnal resource selection estimates. The model that classified available resources and presumed risk best explained Mallard resource selection strategies. Resource selection varied within and among seasons. Ducks selected for federal, state and private managed wetland complexes that provided an intermediate or relatively greater amount of refuge and foraging options than public hunting areas. Across all diel periods and seasons, there was selection for federally managed marshes and private supplemental feeding refuges that prohibited hunting. Mallard resource selection demonstrated trade‐offs related to the management of mortality risk, anthropogenic disturbances, and foraging opportunities. Understanding how waterfowl respond to heterogeneous landscapes of resources and risks can inform regional conservation strategies related to waterfowl distribution during the nonbreeding season.
The adipo‐fibrokine activin A is associated with metabolic abnormalities and left ventricular diastolic dysfunction in obese patients
Authors: Zeller Judith , Krüger Carolin , Lamounier‐Zepter Valeria , Sag Sabine , Strack Christina , Mohr Margareta , Loew Thomas , Schmitz Gerd , Maier Lars , Fischer Marcus , Baessler Andrea 
Published: February 2019

AbstractAimsLeft ventricular diastolic dysfunction (LVDD) is common in obese subjects, and a relationship between epicardial adipose tissue (EAT), increased adipocytokines, and cardiovascular diseases has been reported. This study sought to examine as to whether the adipo‐fibrokine activin A is a link between increased EAT, the metabolic syndrome (MetS), and LVDD in severely obese subjects.Methods and resultsIn 236 obese subjects (ø body mass index 39.8 ± 7.9 kg/m2) with a variable degree of the MetS and in 60 healthy non‐obese controls (ø body mass index 24.8 ± 3.4 kg/m2), serum activin A levels were measured and correlated with parameters of the MetS, epicardial fat thickness (EFT), and echocardiographic parameters of LVDD. Activin A levels were higher in obese than in non‐obese subjects (362 ± 124 vs. 301 ± 94 pg/mL, P = 0.0004), increased with the number of MetS components (from 285 ± 82 with no MetS component, 323 ± 94 with one or two MetS components, to 403 ± 131 pg/mL with ≥3 MetS components, P < 0.0001) and correlated with EFT (r = 0.41, P < 0.001). Furthermore, activin A levels were related to several parameters of LVDD [e.g. left atrial size (382 ± 117 vs. 352 125 pg/mL, P = 0.024), E/e′ (394 ± 108 vs. 356 ± 127 pg/mL, P = 0.005)]. LVDD was highest in MetS obese subjects with high EFT (44.3%) compared with MetS obese subjects with low EFT (27.0%), non‐MetS obese subjects with high EFT (24.2%), and non‐MetS obese subjects with low EFT (10.6%, P < 0.0001).ConclusionsIn severe obesity, activin A was significantly related to EFT, MetS, and LVDD, implicating MetS‐related alterations in the secretory profile of EAT in the pathogenesis of obesity‐related heart disease.
Horizontal cable tray fire in a well‐confined and mechanically ventilated enclosure using a two‐zone model
Authors: Plumecocq William , Audouin Laurent , Zavaleta Pascal 
Published: February 2019

SummaryElectrical cable trays are used in large quantities in nuclear power plants (NPPs) and are one of the main potential sources of fire. A malfunction of electrical equipment due to thermal stress for instance may lead to the loss of important safety functions of the NPPs. The investigation of such fires in a confined and mechanically ventilated enclosure has been scarce up to now and limited to nuclear industry. In the scope of the OECD PRISME‐2 project, the Institut de Radioprotection et de Sûreté Nucléaire (IRSN) conducted more than a dozen fire tests involving horizontal electrical cable trays burning either in open atmosphere or inside mechanically ventilated compartments to investigate this topic. A semi‐empirical model of horizontal cable tray fires in a well‐confined and mechanically ventilated enclosure was developed. This model is partly based on the approach used in FLASH‐CAT and on experimental findings from IRSN cables fire tests. It was implemented in the two‐zone model SYLVIA. The major features of the compartment fire experiments could then be reproduced with acceptable error, except for combustion of unburned gases. The development of such a semi‐empirical model is a common practice in fire safety engineering concerned with complex solid fuels.
A note on the predictive power of survey data in nowcasting euro area GDP
Authors: Kurz‐Kim Jeong‐Ryeol 
Published: February 2019

AbstractThis paper investigates the trade‐off between timeliness and quality in nowcasting practices. This trade‐off arises when the frequency of the variable to be nowcast, such as gross domestic product (GDP), is quarterly, while that of the underlying panel data is monthly; and the latter contains both survey and macroeconomic data. These two categories of data have different properties regarding timeliness and quality: the survey data are timely available (but might possess less predictive power), while the macroeconomic data possess more predictive power (but are not timely available because of their publication lags). In our empirical analysis, we use a modified dynamic factor model which takes three refinements for the standard dynamic factor model of Stock and Watson (Journal of Business and Economic Statistics, 2002,20, 147–162) into account, namely mixed frequency, preselections and cointegration among the economic variables. Our main finding from a historical nowcasting simulation based on euro area GDP is that the predictive power of the survey data depends on the economic circumstances; namely, that survey data are more useful in tranquil times, and less so in times of turmoil.
Measurement validity of the Patient‐Health Questionnaire‐9 in US nursing home residents
Authors: Bélanger Emmanuelle , Thomas Kali S. , Jones Richard N. , Epstein‐Lubow Gary , Mor Vincent 
Published: February 2019

ObjectivesThe objective of this study was to assess the measurement properties of the self‐reported Patient Health Questionnaire‐9 (PHQ‐9) and its 10‐item observer version (PHQ‐10OV) among nursing home residents.MethodsWe conducted a retrospective study of Minimum Data Set 3.0 assessments for national cohorts of Medicare Fee‐for‐Service beneficiaries who were newly admitted or incident long‐stay residents in 2014‐2015 at US nursing homes (NHs) certified by the Center for Medicare and Medicaid Services. Statistical analyses included examining internal reliability with McDonald's omega, structural validity with confirmatory factor analysis, and hypothesis testing for expected gender differences and criterion validity with descriptive statistics. The Chronic Condition Warehouse depression diagnoses were used as an administrative reference standard.ResultsBoth the PHQ‐9 and PHQ‐10OV had good internal reliability with omega values above 0.85. The self‐reported scale yielded good model fit for a one‐factor solution, while the PHQ‐10OV had slightly poorer fit and a lower standardized factor loading on the additional irritability item. Both scales appear sufficiently one‐dimensional given that somatic items had higher factor loading on a general depression factor than on a somatic subfactor. We were unable to obtain expected gender differences on the PHQ‐10OV scale. The PHQ‐9 and PHQ‐10OV were both highly specific but had poor sensitivity compared with an administrative reference standard.ConclusionsThe PHQ‐9 appears to be a valid and promising measurement instrument for research about depression among NH residents, while the validity of the PHQ‐10OV should be examined further with a structured psychiatric interview as a stronger criterion standard.
Verbal fluency and risk of dementia
Authors: Sutin Angelina R. , Stephan Yannick , Terracciano Antonio 
Published: February 2019

ObjectiveVerbal fluency is a common neuropsychological test that is impaired in dementia. We test whether verbal fluency is a prospective risk factor for incident dementia, cognitive impairment not dementia (CIND), and conversion from CIND to dementia.MethodsParticipants (N = 18 189) from the Health and Retirement Study were administered a standard test of verbal fluency and were assessed for cognitive status every 2 years between baseline and 6 years' follow‐up.ResultsEvery standard deviation increase in verbal fluency was associated with an approximately 60% reduced risk of incident dementia, an approximately 25% reduced risk of incident CIND, and an approximately 25% reduced risk of conversion from CIND to dementia. These associations were independent of age, gender, education, race, ethnicity, and APOE risk status. The associations were slightly weaker (but still significant) for African Americans and individuals with lower education. There was no interaction between verbal fluency and APOE risk status.ConclusionVerbal fluency is an easily administered task that is predictive of incident cognitive impairment.