bluuebunny/crossref_metadata_2025 huggingface dataset:
The effect of concomitant use of systemic antibiotics in patients with Clostridium difficile infection receiving metronidazole therapy
Authors: Jin S.J. , Seo K.H. , Wi Y.M.
Published: March 2018

Management of Clostridium difficile infection (CDI) involves discontinuation of the offending antibiotic agent as soon as possible. However, the ongoing infection does not allow discontinuation of the offending antibiotic. We aimed to retrospectively investigate the predictors of treatment failure and impact of the concomitant use of systemic antibiotics in patients receiving metronidazole therapy. This study was conducted among patients hospitalised at a second care academic hospital from January 2013 to December 2014. Eligible patients were identified by reviewing stool toxin enzyme immunoassay results for C. difficile. Diarrhoea was defined as the passage of at least three loose or watery stools within 24 h. Among 314 patients with CDI receiving metronidazole therapy, 62 (19.7%) showed treatment failure and 105 (33.4%) received concomitant antibiotics. Underlying dialysis, fever >38.3 °C, low median serum albumin levels and concomitant use of antibiotics were independent predictors of treatment failure in patients with CDI receiving metronidazole therapy. The concomitant use of antibiotics increased the rates of treatment failure and 30-day mortality in patients receiving metronidazole therapy. These results suggest that metronidazole should be used in mild cases of CDI only after discontinuation of the offending antibiotics.
Establishment of prophylactic enoxaparin dosing recommendations to achieve targeted anti-factor Xa concentrations in children with CHD
Authors: Israel Emily N. , Thomas Christopher A. , Mastropietro Christopher W.
Published: March 2018

Background

Enoxaparin may be used to prevent central venous catheter-related thrombosis in patients with CHD. We aimed to determine whether current enoxaparin dosing regimens effectively achieve anti-factor Xa concentrations within prophylactic goal ranges in this patient population.

Methods

We implemented a formal protocol aimed at reducing central venous catheter-related thrombosis in children with CHD in January, 2016. Standard empiric prophylactic enoxaparin dosing regimens were used – for example, 0.75 mg/kg/dose every 12 hours for patients <2 months of age and 0.5 mg/kg/dose every 12 hours for patients ⩾2 months of age – with anti-factor Xa goal range of 0.25–0.49 IU/ml. Patients <2 years of age who received enoxaparin and had at least one valid steady-state anti-factor Xa measurement between 25 January, 2016 and 31 August, 2016 were retrospectively reviewed.

Results

During the study period, 47 patients had 186 anti-factor Xa concentrations measured, of which 20 (11%) were above and 112 (60%) were below the prophylactic goal range. Anti-factor Xa concentrations within the goal range were ultimately achieved in 31 patients. Median dose required to achieve anti-factor Xa concentrations within the prophylactic range was 0.89 mg/kg/dose (25, 75%: 0.75, 1.11) for patients <2 months (n=23 patients) and 0.79 mg/kg/dose (25, 75%: 0.62, 1.11) for patients ⩾2 months (n=8 patients).

Conclusions

Enoxaparin doses required to achieve prophylactic anti-factor Xa concentrations in young children with CHD were consistently higher than the currently recommended prophylactic dosing regimens. Further study is needed to determine whether dose titration to achieve prophylactic anti-factor Xa concentrations is effective in preventing central venous catheter-related thrombosis.
Ideological congruence and socio-economic inequality
Authors: Schakel Wouter , Hakhverdian Armen
Published: March 2018

This study examines whether or not political representation in the Netherlands is biased toward the rich and higher educated by comparing the political orientations of members of parliament to those of the electorate. The analyses reveal stark differences in the representation of different socio-economic groups. The political views of elected national representatives are far more similar to those of rich, higher educated citizens than to those with less income and education. Moreover, a longitudinal analysis reveals that inequalities in political representation have actually grown in recent years. We also show that the use of measures of ideological self-identification might to lead to highly misleading results regarding the nature of political representation as opposed to the use of issue items. We conclude that, despite a highly proportional electoral system, the views which are represented in the Dutch lower house of parliament contain major distortions of the views of the broader electorate.
Selbstwirksamkeitserwartung von Studierenden
Authors: Peiffer Henrike , Preckel Franzis , Ellwart Thomas
Published: March 2018

Zusammenfassung. Im Fokus dieses Beitrags steht die Selbstwirksamkeitserwartung (SWE) von Psychologiestudierenden, beschrieben als subjektive Gewissheit Aufgaben der psychologischen Praxis erfolgreich bewältigen zu können. Im Hochschulkontext ist SWE der stärkste Prädiktor für Studien- und späteren Berufserfolg. Da bislang kein adäquates Strukturmodell der SWE von Psychologiestudierenden vorliegt, erfolgte die Entwicklung einer Selbstwirksamkeitserwartungs-Matrix (SWE-Matrix) mit 2 Facetten, welche zwischen Operationen (Auswahl / Bewertung, Konstruktion, Durchführung) und Inhalten (Diagnostik, Intervention, Forschung / Evaluation) unterscheidet. Darauf aufbauend wurde ein 18-Item-Fragebogen konstruiert, der die SWE polyvalent in Bachelor und Master sowie in den Anwendungsbereichen der Arbeits-‍, Organisations- und Wirtschaftspsychologie, Klinischen und Pädagogischen Psychologie mittels Vignettentechnik erfasst. Die Matrix-Struktur wurde an N = 1 242 Psychologiestudierenden konfirmatorisch geprüft und gegen alternative Modelle getestet. Es zeigen sich gute Modellfits, skalare Messinvarianz des Fragebogens über Studiengänge und Anwendungsbereiche sowie theoriekonforme Korrelationen der sechs Faktoren mit beruflicher SWE, akademischem Selbstkonzept und Neurotizismus. Erste Ergebnisse zeigen einen faktorspezifischen Anstieg der SWE im Studienverlauf und Übereinstimmungsvaliditäten mit Leistungsindikatoren und Berufserfahrungen.
Messinvarianz zwischen Eltern- und Jugendversion des Strengths and Difficulties Questionnaire (SDQ)?
Authors: Rogge Jana , Speck Karsten , Hölling Heike , Minnaert Alexander , Koglin Ute , Schlack Robert
Published: March 2018

Zusammenfassung. Die interne Struktur des Strengths and Difficulties Questionnaire (SDQ) ist kontrovers diskutiert worden. Das erste Ziel der vorliegenden Studie bestand daher in der Überprüfung der internen Struktur der SDQ Jugend- und Elternversion. Auf Basis der Daten der ersten Wiederholungsbefragung der Studie zur Gesundheit von Kindern und Jugendlichen in Deutschland (KiGGS-Studie) wurde mittels konfirmatorischer Faktorenanalysen gezeigt, dass das Fünf-Faktoren-Modell eine gute Anpassungsgüte besitzt, wenn korrelierte Fehlervarianzen zwischen Items mit ähnlichem Inhalt zugelassen werden. Da Skalenmittelwerte aus der SDQ Jugend- und Elternversion häufig miteinander verglichen werden, wurde im zweiten Teil der Analyse geprüft, ob skalare Messinvarianz zwischen beiden SDQ-Versionen besteht. Die Ergebnisse der konfirmatorischen Multi-Gruppen-Faktorenanalysen zeigen, dass der SDQ bei Eltern und Jugendlichen die gleichen Konstrukte erfasst (konfigurale Messinvarianz). Skalare Messinvarianz liegt hingegen nur für 19 der 25 Items vor. Unterschiede in den latenten Skalenmittelwerten zwischen Jugendlichen und Eltern können daher entweder das Ergebnis von tatsächlichen Bewertungsunterschieden darstellen oder sie sind das Resultat der fehlenden skalaren Messinvarianz zwischen beiden SDQ-Versionen. Folglich sollten Unterschiede in den latenten Mittelwerten aus Eltern- und Selbstbeurteilungsversion für Jugendliche mit Vorsicht interpretiert werden.
Einfluss eines schwierigen frühkindlichen Temperaments auf die Qualität der Mutter-Kind-Interaktion unter psychosozialen Risikolagen
Authors: Freund Jan-David , Linberg Anja , Weinert Sabine
Published: March 2018

Zusammenfassung. Die Qualität frühkindlicher häuslicher Lernumwelt, insbesondere mütterlichen Interaktionsverhaltens, ist ein bedeutsamer Prädiktor kindlicher Entwicklung. Die Frage, ob diese Interaktionsqualität durch ein schwieriges Temperament des Kindes reduziert ist, wenn kumulierte Belastungsfaktoren ihre Bewältigungskapazitäten einschränken, wurde an 2190 Fällen der Startkohorte 1 des Nationalen Bildungspanels (NEPS) untersucht. Im häuslichen Kontext wurde die Interaktionsqualität über Videoaufnahmen halb-strukturierter Spielsituationen, die übrigen Variablen über computerunterstützte Elterninterviews erhoben, als die Kinder 6 – 8 Monate alt waren. Während in der Nichtrisikogruppe kein Einfluss auf die Interaktionsqualität festzustellen war, zeigte sich in der Risikogruppe (Kumulation von mindestens drei Belastungsfaktoren) ein deutlicher negativer Zusammenhang mit der Neigung des Kindes zu negativen Affektäußerungen, nicht jedoch mit dessen Regulierbarkeit. Negative Affektivität stellt daher besonders in ohnehin gefährdeten Gruppen ein Entwicklungsrisiko dar.
NSF’s Budget Details Provide Some Good News for the Geosciences
Authors: Showstack Randy
Published: March 2018

The budget features significant funding for polar region science, including efforts to document and understand rapid changes in the Arctic and to modernize Antarctic infrastructure.
WW domain-binding protein 2 acts as an oncogene by modulating the activity of the glycolytic enzyme ENO1 in glioma
Authors: Chen Shuai , Zhang Ya , Wang Han , Zeng Yu-Ying , Li Zhi , Li Ming-Li , Li Fang-Fang , You Jun , Zhang Zhi-Ming , Tzeng Chi-Meng
Published: March 2018

WW domain-binding protein 2 (WBP2) has been demonstrated as oncogenic in breast cancer. Many studies have revealed the WBP2 gene as a high-risk gene for leukoariaosis and cerebral white matter lesions is important in the pathologic stage of glioma development. This study aimed to illustrate the underlying mechanism by which WBP2 regulates the process of glioma development. The expression pattern of WBP2 in several tumor cells was determined, clarifying the carcinogenic action of WBP2 in glioma cells. Overexpression of WBP2 in glioma cells promoted cell proliferation and migration, and the number of S-phase cells, whereas the depletion of WBP2 by RNAi-mediated knockdown restrained cell growth and cell cycle progression. Upregulation of WBP2 significantly enhanced the tumorigenic ability of U251 cells in vivo. MS/GST pulldown assay identified α-enolase (ENO1) and Homer protein homolog 3 (Homer3) as novel potent interaction partners of WBP2. Knockdown of ENO1 or Homer3 allowed cell growth and migration to return to normal levels. Furthermore, in vitro and in vivo experiments indicated that the oncogenic role of WBP2 in glioma was through modulating ENO1 and glycolysis activity via the ENO1-PI3K/Akt signaling pathway. Collectively, these results reveal that WBP2 plays a vital role in the occurrence and development of glioma, indicating a target gene for glioblastoma treatment.
gDNA qPCR is statistically more reliable than mRNA analysis in detecting leukemic cells to monitor CML
Authors: Rainero Alessia , Angaroni Fabrizio , D’Avila Francesca , Conti Andrea , Pirrone Cristina , Micheloni Giovanni , Tararà Lucia , Millefanti Giorgia , Maserati Emanuela , Valli Roberto , Spinelli Orietta , Buklijas Ksenija , Michelato Anna , Casalone Rosario , Barlassina Cristina , Barcella Matteo , Sirchia Silvia , Piscitelli Eleonora , Caccia Massimo , Porta Giovanni
Published: March 2018

Chronic Myeloid Leukemia (CML) is a stem cell cancer that arises when t(9;22) translocation occurs in a hematopoietic stem cells. This event results in the expression of the BCR-ABL1 fusion gene, which codes for a constitutively active tyrosine kinase that is responsible for the transformation of a HSC into a CML stem cell, which then gives rise to a clonal myeloproliferative disease. The introduction of Tyrosine Kinase Inhibitors (TKIs) has revolutionized the management of the disease. However, these drugs do not seem to be able to eradicate the malignancy. Indeed, discontinuation trials (STIM; TWISER; DADI) for those patients who achieved a profound molecular response showed 50% relapsing within 12 months. We performed a comparative analysis on 15 CML patients and one B-ALL patient, between the standard quantitative reverse-transcriptase PCR (qRT–PCR) and our genomic DNA patient-specific quantitative PCR assay (gDNA qPCR). Here we demonstrate that gDNA qPCR is better than standard qRT–PCR in disease monitoring after an average follow-up period of 200 days. Specifically, we statistically demonstrated that DNA negativity is more reliable than RNA negativity in indicating when TKIs therapy can be safely stopped.
Phenytoin inhibits necroptosis
Authors: von Mässenhausen Anne , Tonnus Wulf , Himmerkus Nina , Parmentier Simon , Saleh Danish , Rodriguez Diego , Ousingsawat Jiraporn , Ang Rosalind L. , Weinberg Joel M. , Sanz Ana B. , Ortiz Alberto , Zierleyn Adrian , Becker Jan Ulrich , Baratte Blandine , Desban Nathalie , Bach Stéphane , Schiessl Ina Maria , Nogusa Shoko , Balachandran Siddharth , Anders Hans Joachim , Ting Adrian T. , Bleich Markus , Degterev Alexei , Kunzelmann Karl , Bornstein Stefan R. , Green Douglas R. , Hugo Christian , Linkermann Andreas
Published: March 2018

Receptor-interacting protein kinases 1 and 3 (RIPK1/3) have best been described for their role in mediating a regulated form of necrosis, referred to as necroptosis. During this process, RIPK3 phosphorylates mixed lineage kinase domain-like (MLKL) to cause plasma membrane rupture. RIPK3-deficient mice have recently been demonstrated to be protected in a series of disease models, but direct evidence for activation of necroptosis in vivo is still limited. Here, we sought to further examine the activation of necroptosis in kidney ischemia-reperfusion injury (IRI) and from TNFα-induced severe inflammatory response syndrome (SIRS), two models of RIPK3-dependent injury. In both models, MLKL-ko mice were significantly protected from injury to a degree that was slightly, but statistically significantly exceeding that of RIPK3-deficient mice. We also demonstrated, for the first time, accumulation of pMLKL in the necrotic tubules of human patients with acute kidney injury. However, our data also uncovered unexpected elevation of blood flow in MLKL-ko animals, which may be relevant to IRI and should be considered in the future. To further understand the mode of regulation of cell death by MLKL, we screened a panel of clinical plasma membrane channel blockers and we found phenytoin to inhibit necroptosis. However, we further found that phenytoin attenuated RIPK1 kinase activity in vitro, likely due to the hydantoin scaffold also present in necrostatin-1, and blocked upstream necrosome formation steps in the cells undergoing necroptosis. We further report that this clinically used anti-convulsant drug displayed protection from kidney IRI and TNFα-induces SIRS in vivo. Overall, our data reveal the relevance of RIPK3-pMLKL regulation for acute kidney injury and identifies an FDA-approved drug that may be useful for immediate clinical evaluation of inhibition of pro-death RIPK1/RIPK3 activities in human diseases.
Transient rheology of the Sumatran mantle wedge revealed by a decade of great earthquakes
Authors: Qiu Qiang , Moore James D. P. , Barbot Sylvain , Feng Lujia , Hill Emma M.
Published: March 2018

Understanding the rheological properties of the upper mantle is essential to develop a consistent model of mantle dynamics and plate tectonics. However, the spatial distribution and temporal evolution of these properties remain unclear. Here, we infer the rheological properties of the asthenosphere across multiple great megathrust earthquakes between 2004 and 2014 along the Sumatran subduction zone, taking advantage of decade-long continuous GPS and tide-gauge measurements. We observe transient mantle wedge flow following these earthquakes, and infer the temporal evolution of the effective viscosity. We show that the evolution of stress and strain rate following these earthquakes is better matched by a bi-viscous than by a power-law rheology model, and we estimate laterally heterogeneous transient and background viscosities on the order of ~1017 and ~1019 Pa s, respectively. Our results constitute a preliminary rheological model to explain stress evolution within earthquake cycles and the development of seismic hazard in the region.
HCN2 Rescues brain defects by enforcing endogenous voltage pre-patterns
Authors: Pai Vaibhav P. , Pietak Alexis , Willocq Valerie , Ye Bin , Shi Nian-Qing , Levin Michael
Published: March 2018

Endogenous bioelectrical signaling coordinates cell behaviors toward correct anatomical outcomes. Lack of a model explaining spatialized dynamics of bioelectric states has hindered the understanding of the etiology of some birth defects and the development of predictive interventions. Nicotine, a known neuroteratogen, induces serious defects in brain patterning and learning. Our bio-realistic computational model explains nicotine’s effects via the disruption of endogenous bioelectrical gradients and predicts that exogenous HCN2 ion channels would restore the endogenous bioelectric prepatterns necessary for brain patterning. Voltage mapping in vivo confirms these predictions, and exogenous expression of the HCN2 ion channel rescues nicotine-exposed embryos, resulting in normal brain morphology and molecular marker expression, with near-normal learning capacity. By combining molecular embryology, electrophysiology, and computational modeling, we delineate a biophysical mechanism of developmental brain damage and its functional rescue.
Strong phenotypic plasticity limits potential for evolutionary responses to climate change
Authors: Oostra Vicencio , Saastamoinen Marjo , Zwaan Bas J. , Wheat Christopher W.
Published: March 2018

Phenotypic plasticity, the expression of multiple phenotypes from one genome, is a widespread adaptation to short-term environmental fluctuations, but whether it facilitates evolutionary adaptation to climate change remains contentious. Here, we investigate seasonal plasticity and adaptive potential in an Afrotropical butterfly expressing distinct phenotypes in dry and wet seasons. We assess the transcriptional architecture of plasticity in a full-factorial analysis of heritable and environmental effects across 72 individuals, and reveal pervasive gene expression differences between the seasonal phenotypes. Strikingly, intra-population genetic variation for plasticity is largely absent, consistent with specialisation to a particular environmental cue reliably predicting seasonal transitions. Under climate change, deteriorating accuracy of predictive cues will likely aggravate maladaptive phenotype-environment mismatches and increase selective pressures on reaction norms. However, the observed paucity of genetic variation for plasticity limits evolutionary responses, potentially weakening prospects for population persistence. Thus, seasonally plastic species may be especially vulnerable to climate change.
The H2B deubiquitinase Usp22 promotes antibody class switch recombination by facilitating non-homologous end joining
Authors: Li Conglei , Irrazabal Thergiory , So Clare C. , Berru Maribel , Du Likun , Lam Evelyn , Ling Alexanda K. , Gommerman Jennifer L. , Pan-Hammarström Qiang , Martin Alberto
Published: March 2018

Class switch recombination (CSR) has a fundamental function during humoral immune response and involves the induction and subsequent repair of DNA breaks in the immunoglobulin (Ig) switch regions. Here we show the role of Usp22, the SAGA complex deubiquitinase that removes ubiquitin from H2B-K120, in the repair of programmed DNA breaks in vivo. Ablation of Usp22 in primary B cells results in defects in γH2AX and impairs the classical non-homologous end joining (c-NHEJ), affecting both V(D)J recombination and CSR. Surprisingly, Usp22 depletion causes defects in CSR to various Ig isotypes, but not IgA. We further demonstrate that IgG CSR primarily relies on c-NHEJ, whereas CSR to IgA is more reliant on the alternative end joining pathway, indicating that CSR to different isotypes involves distinct DNA repair pathways. Hence, Usp22 is the first deubiquitinase reported to regulate both V(D)J recombination and CSR in vivo by facilitating c-NHEJ.
Fostering the exchange of real world data across different countries to answer primary care research questions: an UNLOCK study from the IPCRG
Authors: Cragg Liza , Williams Siân , van der Molen Thys , Thomas Mike , Correia de Sousa Jaime , Chavannes Niels H.
Published: March 2018

There is growing awareness amongst healthcare planners, providers and researchers of the need to make better use of routinely collected health data by translating it into actionable information that improves efficiency of healthcare and patient outcomes. There is also increased acceptance of the importance of real world research that recruits patients representative of primary care populations and evaluates interventions realistically delivered by primary care professionals. The UNLOCK Group is an international collaboration of primary care researchers and practitioners from 15 countries. It has coordinated and shared datasets of diagnostic and prognostic variables for COPD and asthma to answer research questions meaningful to professionals working in primary care over a 6-year period. Over this time the UNLOCK Group has undertaken several studies using data from unselected primary care populations from diverse contexts to evaluate the burden of disease, multiple morbidities, treatment and follow-up. However, practical and structural constraints have hampered the UNLOCK Group’s ability to translate research ideas into studies. This study explored the constraints, challenges and successes experienced by the UNLOCK Group and its participants’ learning as researchers and primary care practitioners collaborating to answer primary care research questions. The study identified lessons for future studies and collaborations that require data sharing across borders. It also explored specific challenges to fostering the exchange of primary care data in comparison to other datasets such as public health, prescribing or hospital data and mechanisms that may be used to overcome these.
Elliptical vortex and oblique vortex lattice in the FeSe superconductor based on the nematicity and mixed superconducting orders
Authors: Lu Da-Chuan , Lv Yang-Yang , Li Jun , Zhu Bei-Yi , Wang Qiang-Hua , Wang Hua-Bing , Wu Pei-Heng
Published: March 2018

The electronic nematic phase is characterized as an ordered state of matter with rotational symmetry breaking, and has been well studied in the quantum Hall system and the high-T
c
superconductors, regardless of cuprate or pnictide family. The nematic state in high-T
c
systems often relates to the structural transition or electronic instability in the normal phase. Nevertheless, the electronic states below the superconducting transition temperature is still an open question. With high-resolution scanning tunneling microscope measurements, direct observation of vortex core in FeSe thin films revealed the nematic superconducting state by Song et al. Here, motivated by the experiment, we construct the extended Ginzburg–Landau free energy to describe the elliptical vortex, where a mixed s-wave and d-wave superconducting order is coupled to the nematic order. The nematic order induces the mixture of two superconducting orders and enhances the anisotropic interaction between the two superconducting orders, resulting in a symmetry breaking from C4 to C2. Consequently, the vortex cores are stretched into an elliptical shape. In the equilibrium state, the elliptical vortices assemble a lozenge-like vortex lattice, being well consistent with experimental results.
Association between maternal interpregnancy interval after live birth or pregnancy termination and birth weight: a quantile regression analysis
Authors: Zhang Qi , Dang Shaonong , Bai Ruhai , Mi Baibing , Wang Lingling , Yan Hong
Published: March 2018

We used quantile regression (QR) to assess if the length of the interpregnancy interval (IPI) after live birth and pregnancy termination is associated with weight in subsequent birth. The analysis included 9663 and 3400 women with IPI after live birth and pregnancy termination, respectively. For the women after live birth, an IPI < 12 months had negative effects at the 5th and 10th quantiles of the birth weight (BW) distribution. When the BW was beyond the 90th quantile, the BWs of newborns whose mothers with longer IPI (36–59 months) were higher than the reference group (18~23 months). For women after pregnancy termination in the 10th quantile, it was observed that those pregnant women with IPIs between 36 and 47 months had a negative effect (150 g) on BW compared with the reference group. This finding revealed that mothers with IPI < 12 months resulted in a decrease of 85 g at 75th quantile. The impact of IPI > 119 months in the upper quantile (95th) had an increase of 330 g in BW. Our results demonstrated that both short (<12 months) and long (>36 months) IPIs are independently associated with higher risks of low birth weight (LBW) and macrosomia.
Capillary flow homogenization during functional activation revealed by optical coherence tomography angiography based capillary velocimetry
Authors: Li Yuandong , Wei Wei , Wang Ruikang K.
Published: March 2018

Elaborate modeling study suggests an important role of capillary transit time heterogeneity (CTTH) reduction in brain oxygenation during functional hyperemia. Here, we use optical coherence tomography angiography (OCTA) capillary velocimetry to probe blood flow dynamics in cerebral capillary beds and validate the change in CTTH during functional activation in an in vivo rodent model. Through evaluating flow dynamics and consequent transit time parameters from thousands of capillary vessels within three-dimensional (3-D) tissue volume upon hindpaw electrical stimulation, we observe reductions in both capillary mean transit time (MTT) (9.8% ± 2.2) and CTTH (5.9% ± 1.4) in the hindlimb somatosensory cortex (HLS1). Additionally, capillary flow pattern modification is observed with a significant difference (p < 0.05) between the HLS1 and non-activated cortex regions. These quantitative findings reveal a localized microcirculatory adjustment during functional activation, consistent with previous studies, and support the critical contribution of capillary flow homogenization to brain oxygenation. The OCTA velocimetry is a useful tool to image microcirculatory dynamics in vivo using animal models, enabling a more comprehensive understanding as to hemodynamic-metabolic coupling.
Critical test of isotropic periodic sum techniques with group-based cut-off schemes
Authors: Nozawa Takuma , Yasuoka Kenji , Takahashi Kazuaki Z.
Published: March 2018

Truncation is still chosen for many long-range intermolecular interaction calculations to efficiently compute free-boundary systems, macromolecular systems and net-charge molecular systems, for example. Advanced truncation methods have been developed for long-range intermolecular interactions. Every truncation method can be implemented as one of two basic cut-off schemes, namely either an atom-based or a group-based cut-off scheme. The former computes interactions of “atoms” inside the cut-off radius, whereas the latter computes interactions of “molecules” inside the cut-off radius. In this work, the effect of group-based cut-off is investigated for isotropic periodic sum (IPS) techniques, which are promising cut-off treatments to attain advanced accuracy for many types of molecular system. The effect of group-based cut-off is clearly different from that of atom-based cut-off, and severe artefacts are observed in some cases. However, no severe discrepancy from the Ewald sum is observed with the extended IPS techniques.
Dienamine Catalysis for Organic Synthesis
Authors: Anebouselvy Kengadarane , Ramachary Dhevalapally B , Kumar Indresh
Published: March 2018

In the past decade a new era in asymmetric catalysis has been realised by the discovery of L-proline induced chiral enamines from carbonyls. Inspired by this, researchers have developed many other primary catalytic species in situ, more recently secondary catalytic species such as aminals have been identified for use in asymmetric synthesis.

High-yielding asymmetric synthesis of bioactive and natural products through mild catalysis is an efficient approach in reaction engineering. In the early days, synthetic chemists mainly focused on the synthesis of complex molecules, with less attention on the reaction efficiency and eco-friendly conditions. Recent investigations have been directed towards the development of atom economy, eco-friendly and enantioselective synthesis for more targeted and efficient synthesis.

Building on the momentum of this rapidly expanding research area, Dienamine Catalysis for Organic Synthesis will provide a comprehensive introduction, from the preformed species, in situ generation and onto their applications in the synthesis of bioactive molecules and natural products.
Serebryakov–Jørgensen Dienamines (1-Aminobuta-1,3-Dienes): Different In situ Generation Methods and Applications in [4+2]-Cycloadditions
Authors: Anebouselvy Kengadarane , Ramachary Dhevalapally B.
Published: March 2018

As well as α,β-unsaturated aldehydes, linear deconjugated enones or allylic ketones have reacted, in a few cases, with amine catalysts to generate the reactive 1-aminobuta-1,3-dienes (Serebryakov–Jørgensen dienamines) in situ. These dienamines are involved in [4+2]-cycloadditions as the electron-rich diene source with a variety of electron-deficient dienophiles, such as isatins, 1,4-benzo- and 1,4-naphtho-quinones, coumarin-3-carboxylic acids, sulfonyl Nazarov reagents, nitroolefins, etc. These also reacted as electron-rich dienophiles with diverse electron-deficient dienes, like N-tosyl-1-azabuta-1,3-diene systems, chromone-fused dienes, unsaturated α-ketoesters, α,β-unsaturated acyl phosphonates, α-bromo-(trifluoromethyl)-enones, alkylidene pyrazolones and α-cyano-α,β-unsaturated ketones. Exploitation of these dienamines resulted in the asymmetric synthesis of a library of significant scaffolds, methyl 1,3-cyclohexadienecarboxylates, trisubstituted cyclohexadienes, spirocyclic oxindoles, dihydrodibenzofurans, steroids, bridged tricyclic benzopyrans, trans,trans-6-nitrocyclohex-2-enyl amines and cis,trans-nitrocyclohexenyl amides, methylene bridged benzo[1,5]oxazocines, piperidine derivatives, decahydroisoquinolines, caged tetrahydroxanthones, dihydropyran derivatives, dihydropyran phosphonates and highly substituted CF3-dihydropyrans, and tetrahydropyranopyrazoles by several groups, proving their resourcefulness. Self-dimerization of (E)-4-acetoxycrotonaldehyde elegantly furnished a Diels–Alder adduct, which was utilized in the total synthesis of (+)-palitantines. Dynamic kinetic resolution of racemic 5-acyloxydihydropyranones and 2-cyclohexylidene acetaldehydes was achieved efficiently through Serebryakov–Jørgensen dienamines resulting in the synthesis of substituted tetrahydro-1H-isochromanes and tricyclic chromane-2-one derivatives, respectively. Desymmetrization of substituted cyclohexadienones was accomplished, producing the highly asymmetric synthesis of tricyclic derivatives.
Aminoenyne (2-Aminobuta-1,3-Enyne) Catalysis: In situ Generation and Synthetic Applications in Organic Reactions
Authors: Anebouselvy Kengadarane , Ramachary Dhevalapally B.
Published: March 2018

Activation of ynones in the presence of an amine catalyst generated the intermediates 2-aminobuta-1,3-enynes (aminoenyne), which resembled the dienamine intermediates except that they possessed a triple bond in the place of a double bond. The generated aminoenyne intermediates participated as mild nucleophiles in various reactions, such as the asymmetric aldol reaction with aryl aldehydes, organocascade reactions with aldehydes and indane-1,3-diones through a reflexive-Michael reaction, a reflexive-Michael reaction with active olefinic compound 2-(2-oxoindolin-3-ylidene)malononitriles and a Mannich/reflexive-Michael/protonation reaction sequence with cyclic N-sulfonylimines. In addition, aminoenynes were also observed as intermediates in the direct α-vinylidenation of aldehydes and a subsequent cascade γ-alkynylation by synergistic utilization of gold and amine catalysis.
Trienamine-catalyzed Stereoselective Cycloadditions and Other Remote Functionalizations of Polyconjugated Enals/Enones
Authors: Kumar Indresh , Ramachary Dhevalapally B.
Published: March 2018

Organocatalyzed “catalysis-mediated with small organic molecule” stereoselective transformations have enjoyed tremendous growth in the last 17 years. Within this active area, amine-catalyzed activation of unmodified saturated and unsaturated carbonyl compounds through highest occupied molecular orbital (HOMO)-activating enamine and lowest unoccupied molecular orbital (LUMO)-activating iminium-ion formation have received cumulative attention. Particularly, the HOMO-raising activation strategy has been applied to the maximum number of asymmetric transformations via enamine, dienamine, trienamine and singly occupied molecular orbital (SOMO)-activation strategies. Recently, trienamine catalysis, an extension of the vinylogous enamine concept, has demonstrated the unique ability to promote stereoselective remote ε-position functionalizations for polyenals/polyenones. The successful realization of excellent diastereo- and enantio-selectivity in the reaction product by employing either a bulky, steric, shielding aminocatalyst or a bifunctional aminocatalyst, even though the ε-site of the reaction is seven bonds away from the stereodifferentiating element of the catalyst, validates the great usefulness of this activation strategy in synthetic organic chemistry. In this chapter, we will discuss the initial encounter and regular developments in the area of asymmetric trienamine catalysis over the past few years.
Locating the binding domains in a highly selective mixed matrix membrane via synchrotron IR microspectroscopy
Authors: Jacques Nicholas M. , Rought Peter R. E. , Fritsch Detlev , Savage Mathew , Godfrey Harry G. W. , Li Lei , Mitra Tamoghna , Frogley Mark D. , Cinque Gianfelice , Yang Sihai , Schröder Martin
Published: March 2018

The location of binding domains in a new CO2 selective mixed matrix membrane has been established via in situ synchrotron IR microspectroscopy.
Symmetry strategies for high performance lanthanide-based single-molecule magnets
Authors: Liu Jun-Liang , Chen Yan-Cong , Tong Ming-Liang
Published: March 2018

Based on crystal-field theory, design strategies in consideration of local symmetry are highlighted for lanthanide-based single-molecule magnets, accompanied by practical concerns about magnetic studies and representative cases.
Optogenetically controlled protein kinases for regulation of cellular signaling
Authors: Leopold Anna V. , Chernov Konstantin G. , Verkhusha Vladislav V.
Published: March 2018

Protein kinases are involved in the regulation of many cellular processes including cell differentiation, survival, migration, axon guidance and neuronal plasticity.
Peptide-based nanoprobes for molecular imaging and disease diagnostics
Authors: Zhang Pengcheng , Cui Yonggang , Anderson Caleb F. , Zhang Chunli , Li Yaping , Wang Rongfu , Cui Honggang
Published: March 2018

Peptide-based nanoprobes can improve the diagnosis, staging, treatment, management, and prognosis of numerous diseases by interfacing with and/or sensing of disease-relevant biomolecules.
Role of tertiary amines in enhancing trihalomethane and haloacetic acid formation during chlorination of aromatic compounds and a natural organic matter extract
Authors: Huang Kun , Shah Amisha D.
Published: March 2018

Tertiary amines are prevalent in waters due to anthropogenic inputs and are known to enhance organic compound degradation while increasing disinfection by-product (DBP) formation,viathe strong chlorinating agent, R3N–Cl+.
Insight into the Claisen condensation of methyl acetate and dimethyl carbonate to dimethyl malonate
Authors: Zheng Sainan , Xu Shiwei , Zhou Jinghong , Shen Rongchun , Ji Yang , Shen Ming , Li Wei
Published: March 2018

A mechanistic model for the Claisen condensation of methyl acetate and dimethyl carbonate in the presence of sodium methoxide to sodium malonate and further protonation to dimethyl malonate is proposed based on experimental and computational results.
An ammonia-based etchant for attaining copper nanoclusters with green fluorescence emission
Authors: Deng Hao-Hua , Li Ke-Lin , Zhuang Quan-Quan , Peng Hua-Ping , Zhuang Qiong-Qiong , Liu Ai-Lin , Xia Xing-Hua , Chen Wei
Published: March 2018

Fluorescence turn-on detection of urea in human serum is developed based on the ammonia-triggered etching of copper nanoparticles.
A metal-free and mild approach to 1,3,4-oxadiazol-2(3H)-ones via oxidative C–C bond cleavage using molecular oxygen
Authors: Lim Bumhee , Park Seunggun , Park Jae Hyun , Gam Jongsik , Kim Sanghee , Yang Jung Woon , Lee Jeeyeon
Published: March 2018

A metal-free aerobic oxidative C–C bond cleavage reaction for the synthesis of 1,3,4-oxadiazol-2(3H)-ones is described.
Quantitative analysis of the transient photoluminescence of CH3NH3PbI3/PC61BM heterojunctions by numerical simulations
Authors: Krogmeier Benedikt , Staub Florian , Grabowski David , Rau Uwe , Kirchartz Thomas
Published: March 2018

The transient photoluminescence of CH3NH3PbI3/PC61BM heterojunctions is simulated numerically allowing the extraction of the interfacial recombination velocity of experimentally measured samples.
Undiluted human whole blood uric acid detection using a graphitized mesoporous carbon modified electrode: a potential tool for clinical point-of-care uric acid diagnosis
Authors: Amreen Khairunnisa , Nisha Sivakumar , Senthil Kumar Annamalai
Published: March 2018

Direct sensing of uric acid (UA) in an undiluted whole blood sample is reported here taking human whole blood as an analyte and a self-supporting electrolyte.
Catalytic, metal-free sulfonylcyanation of alkenes via visible light organophotoredox catalysis
Authors: Sun Jianfeng , Li Peng , Guo Lei , Yu Fang , He Yu-Peng , Chu Lingling
Published: March 2018

A catalytic, redox-neutral group transfer radical addition of olefins with tosyl cyanide via visible light-induced organophotoredox catalysis has been described.
Efficient pure white light emission based on a three-component La:Eu,Tb-doped luminescent lanthanide metal–organic framework
Authors: An Yan-Yan , Lu Li-Ping , Feng Si-Si , Zhu Miao-Li
Published: March 2018

A three-component Eu and Tb-doped La complex based on a semirigid tricarboxylate ligand is successfully constructed with high-efficiency white light emission (Φ = 11.22% at 345 nm).
Halogen bonds in 2,5-dihalopyridine-copper(ii) chloride complexes
Authors: Puttreddy Rakesh , von Essen Carolina , Peuronen Anssi , Lahtinen Manu , Rissanen Kari
Published: March 2018

In the (2,5-dihalopyridine)2·CuCl2complexes varying the C5-position halogens affects the halogen bonding properties so that the C5–X5⋯Cl–Cu halogen bonds follow the order F5 < Cl5 < Br5 < I5 when the substituent at 2-position is chlorine and Cl5 < Br5 < I5 when it is bromine.
A propanol-seamed C-methylcalix[4]resorcinarene hexamer accessible via solution crystallization, liquid-assisted grinding and vapour sorption
Authors: Payne Richard M. , Oliver Clive L.
Published: March 2018

A propanol-seamed C-methylcalix[4]resorcinarene hexamer formed from a bilayer structure by unprecedented, exposure to solvent in the vapour phase.
Thermodynamic description of Tc(iv) solubility and carbonate complexation in alkaline NaHCO3–Na2CO3–NaCl systems
Authors: Baumann A. , Yalçıntaş E. , Gaona X. , Polly R. , Dardenne K. , Prüßmann T. , Rothe J. , Altmaier M. , Geckeis H.
Published: March 2018

A comprehensive thermodynamic model is derived for the system Tc4+–Na+–Cl−–OH−–HCO3−–CO32−–H2O(l) based upon solubility experiments in alkaline carbonate solutions, advanced spectroscopic techniques and DFT calculations.
Synthesis, structure and magnetic properties of tris(pyrazolyl)methane lanthanide complexes: effect of the anion on the slow relaxation of magnetization
Authors: Long Jérôme , Lyubov Dimitry M. , Mahrova Tatyana V. , Cherkasov Anton V. , Fukin Georgy K. , Guari Yannick , Larionova Joulia , Trifonov Alexander A.
Published: March 2018

Synthesis and magnetic properties of tris(pyrazolyl)methane lanthanide complexes.
Broad bean (Vicia fabaL.) pods: a rich source of bioactive ingredients with antimicrobial, antioxidant, enzyme inhibitory, anti-diabetic and health-promoting properties
Authors: Mejri Faiza , Selmi Slimen , Martins Alice , benkhoud Haifa , Baati Tarek , Chaabane Hedia , Njim Leila , Serralheiro Maria L. M. , Rauter Amélia P. , Hosni Karim
Published: March 2018

Broad bean pods have been proven to be a functional food with promisingin vitroandin vivobiological activities.
Correction: Recent updates in the discovery and development of novel antimalarial drug candidates
Authors: Okombo John , Chibale Kelly
Published: March 2018

Correction for ‘Recent updates in the discovery and development of novel antimalarial drug candidates’ by John Okombo et al., Med. Chem. Commun., 2018, DOI: 10.1039/c7md00637c.
1D Co(ii) coordination polymers based on cyclobutyl- and cyclopentyl-substituted zoledronate analogues: synthesis, structural comparison, thermal stability and magnetic properties
Authors: Rojek Tomasz , Goldeman Waldemar , Ślepokura Katarzyna , Duczmal Marek , Wojciechowska Agnieszka , Matczak-Jon Ewa
Published: March 2018

Competing magnetic exchange in 1a and 2a with predominant participation of antiferromagnetic interactions in 1a and ferromagnetic exchange in 2a.
Base-promoted ring opening of 3-chlorooxindoles for the construction of 2-aminoarylthioates and their transformation to quinazolin-4(3H)-ones
Authors: Poudel Tej Narayan , Khanal Hari Datta , Lee Yong Rok
Published: March 2018

Cesium carbonate-promoted synthesis of diverse 2-aminoarylthioatesviaring opening of 3-chlorooxindoles with thiols, and their synthetic applications is demonstrated.
Synthesis and characterization of cyano and isocyano complexes of bis(dithiolato) molybdenum using Me3SiCN: a route to a cyanide-bridged multimer to a monomer
Authors: Bose Moumita , Moula Golam , Begum Ameerunisha , Sarkar Sabyasachi
Published: March 2018

The Mo(iv) bis (dithiolate) complex showed diverse reactions with Me3SiCN in the presence and absence of a coligand and under protic and aprotic media.
Halogen-bond driven self-assembly of triangular macrocycles
Authors: Szell Patrick M. J. , Siiskonen Antti , Catalano Luca , Cavallo Gabriella , Terraneo Giancarlo , Priimagi Arri , Bryce David L. , Metrangolo Pierangelo
Published: March 2018

Halogen bonds drive the self-assembly of 2-iodoethynylpyridine and 2- iodoethynyl-1-methyl-imidazole into discrete supramolecular triangles.
Synthesis of thioureido peptidomimetics employing alkyl azides and dithiocarbamates
Authors: Roopesh Kumar L. , Panduranga Veladi , Vishwanatha T. M. , Shekharappa Shekharappa , Sureshbabu Vommina. V.
Published: March 2018

An efficient and one pot protocol for the synthesis of thioureidopeptidomimetics is described.
Ethanol–water ambient precipitation of {111} facets exposed Ag3PO4 tetrahedra and its hybrid with graphene oxide for outstanding photoactivity and stability
Authors: Zhang Guo-Ying , Wei Xue-Min , Bai Xue , Liu Chun-Mei , Wang Bing-Yu , Liu Jing-Wang
Published: March 2018

The work presents the combinative merits of {111} facet effect and the GO hybrid of Ag3PO4 photocatalyst with dramatically improved photocatalytic activity and admirable circulation runs for water treatment.
Isolation and biosynthesis of labdanmycins: four new labdane diterpenes from endophyticStreptomyces
Authors: Xiong Zi-Jun , Huang Jianping , Yan Yijun , Wang Li , Wang Zhiyan , Yang Jing , Luo Jianying , Li Jie , Huang Sheng-Xiong
Published: March 2018

The gene cluster of two new labdanmycins was identified from an endophyticStreptomyces. The P450 enzyme LabE was confirmed to oxidize C-20 methyl of the biosynthetic intermediate3to afford labdanmycins.
A nanoporous metal phosphide catalyst for bifunctional water splitting
Authors: Xu Wence , Zhu Shengli , Liang Yanqin , Cui Zhenduo , Yang Xianjin , Inoue Akihisa
Published: March 2018

Nanoporous Ni–Fe–P prepared by dealloying exhibits excellent bifunctional catalytic activity for HER and OER under alkaline conditions.
Miniaturised FSS structure with excellent angular stability based on strong coupling for millimetre‐wave communication
Authors: Li Tianwu , Li Da , Zhou Liming , Li Erping
Published: March 2018

A miniaturised low‐profile frequency selective surface structure (FSSs) with highly angular stability is proposed in this Letter. Due to the strong coupling introduced by the thin dielectric, the designed FSS has a miniaturised unit size of 0.28λ, which can be applied to millimetre‐wave communication. To better analyse the structure performance, the equivalent circuit model (ECM) is proposed. Moreover, the prototype with the centre working frequency of 30 GHz is fabricated and measured to verify the design. The insertion loss is demonstrated <0.12 dB with a bandwidth of 2.5 GHz under the normal incident wave. While the incident angle changes to 60°, it is <1.96 dB. In addition, the transmission zeroes remain at 36.4 GHz, when the incident angle varies from 0° to 60°, which result in a stable stopband following the passband. Particularly, the passband and stopband are controlled by two coupling capacitors, so the passband and stopband can be adjusted independently by changing the different parts of the structure. Finally, the results obtained by the ECM, simulation, and measurement have a good agreement, which demonstrates that the proposed FSS design is a good candidate for millimetre‐wave communication.
Moisture estimation for oil‐immersed bushing based on FDS method: at a reference temperature
Authors: Wang Dongyang , Zhou Lijun , Li Huize , Liao Wei , Xu Xiaowei , Guo Lei
Published: March 2018

Oil‐immersed bushing is one of the most important accessory equipment of a transformer, whose insulation status is crucial. Moisture is an important factor that affects the insulation status of oil‐immersed bushing. It has a very important significance to estimate the moisture content of oil‐immersed bushing accurately. Here, the 72.5 kV bushing samples with different moisture contents were made. Afterwards, the frequency domain dielectric spectrum (FDS) of samples were tested at 15°C. The Havriliak–Negami equation was modified based on the analysations of complex planes, then it was used to analyse the experimental results. Moreover, the characteristic parameters and method to estimate moisture content were obtained and testified. Finally, the field application of the proposed estimation method was also discussed. The results of the studies shown here indicate that the moisture content of oil‐immersed bushing can be estimated based on the proposed method effectively; however, in order to estimate the moisture content of field oil‐immersed bushing, the elimination of temperature effects should be considered.
Multi‐objective optimal design of passive power filter for aircraft starter/generator system application
Authors: Zhao Dan , Liu Weiguo , Shen Ke , Zhao Guodong , Wang Xin
Published: March 2018

A multi‐objective optimisation design method for passive power filter devices is proposed to solve the input current harmonic suppression problem of the aircraft starter/generator system. The parameters of the filter device are optimised by using the particle swarm optimisation algorithm. The proposed algorithm takes harmonic parameters, DC voltage drop, total volume and weight as the optimisation target. With these optimisations, the filter has the minimal volume and weight, while the current harmonic and the DC side voltage drop are able to meet the power quality requirements. This approach improves the filter design procedure with advantages of the reduced amount of calculation. Finally, theoretical analysis and computer simulation validate the effectiveness and viability of the presented algorithm.