bluuebunny/crossref_metadata_2025 huggingface dataset:
Computerized monitoring of COVID-19 trials, studies and registries in ClinicalTrials.gov registry
Authors: Mayer Craig S. , Huser Vojtech
Published: October 2020

Clinical trial registries can provide important information about relevant studies for a given condition to other researchers and the public. We developed a computerized informatics based approach to provide an overview and analysis of COVID-19 studies registered on ClinicalTrials.gov registry. Using the perspective of analyzing active or completed COVID-19 studies, we identified 401 interventional clinical trials, 287 observational studies and 64 registries. We analyzed features of each study type separately such as location, design, interventions and update history. Our results show that the United States had the most COVID-19 interventional trials, France had the most COVID-19 observational studies and France and the United States tied for the most COVID-19 registries on ClinicalTrials.gov. The majority of studies in all three study types had a single study site. For update history “Study Status” is the most updated information and we found that studies located in Canada (2.70 updates per study) and the United States (1.76 updates per study) update their studies more often than studies in any other country. Using normalization and mapping techniques, we identified Hydroxychloroquine (92 studies) as the most common drug intervention, while convalescent plasma (20 studies) is the most common biological intervention. The primary purpose of most interventional trials is for treatment with 298 studies (74.3%). For COVID-19 registries we found the most common proposed follow-up time is 1 year (15 studies). Of specific importance and interest is COVID-19 vaccine trials, of which 12 were identified. Our informatics based approach allows for constant monitoring and updating as well as multiple applications to other conditions and interests.
Molecular Detection Mapping and Analysis Platform for R (MDMAPR) facilitating the standardization, analysis, visualization, and sharing of qPCR data and metadata
Authors: Yu Jiaojia , Young Robert G. , Deeth Lorna E. , Hanner Robert H.
Published: October 2020

Quantitative polymerase chain reaction (qPCR) has been used as a standard molecular detection tool in many scientific fields. Unfortunately, there is no standard method for managing published qPCR data, and those currently used generally focus on only managing raw fluorescence data. However, associated with qPCR experiments are extensive sample and assay metadata, often under-examined and under-reported. Here, we present the Molecular Detection Mapping and Analysis Platform for R (MDMAPR), an open-source and fully scalable informatics tool for researchers to merge raw qPCR fluorescence data with associated metadata into a standard format, while geospatially visualizing the distribution of the data and relative intensity of the qPCR results. The advance of this approach is in the ability to use MDMAPR to store varied qPCR data. This includes pathogen and environmental qPCR species detection studies ideally suited to geographical visualization. However, it also goes beyond these and can be utilized with other qPCR data including gene expression studies, quantification studies used in identifying health dangers associated with food and water bacteria, and the identification of unknown samples. In addition, MDMAPR’s novel centralized management and geospatial visualization of qPCR data can further enable cross-discipline large-scale qPCR data standardization and accessibility to support research spanning multiple fields of science and qPCR applications.
Factors Influencing Effective Menstrual Practices and Management among Girls in Kibera Slum, Kenya
Authors: Chemutai Maru Lorna , Kombe Yeri , Ngure Kenneth
Published: October 2020

Aims: The aim of the study was to assess menstrual hygiene practices and examine access to sanitary materials and facilities and how they influence effective menstrual practices and management among girls in Kibera slum Kenya. To achieve this cross-sectional study was conducted in mixed day secondary schools.

Methodology: A cross – sectional study design was adopted. Simple random was used to select 25% of public schools and 25% of private schools with a population of 1778 girls. Fisher’s sample size formula was used to select 384 respondents.  The study was conducted in Kibera slums, Nairobi Kenya. Data on factors influencing effective menstrual practices and management among girls in Kibera slum was obtained through interviewer administered questionnaires. Chi-square test of independence, Pearson’s correlation analysis and multiple regression analysis were used using IBM® SPSS® Statistics 20.

Results: Menstrual management amongst the 355 secondary going girls in Kibera slums with a median age of 16 years was influenced by menstrual hygiene practices and access to sanitary materials and facilities. These two factors accounted for up to 75.3% as indicated in the regression model. Of the two factors access to sanitary facilities and materials had the greatest influence on menstrual management (β = 0.842 p < 0.05) while menstrual hygiene practices had the least effect (β = 0.089 p < 0.05).

Conclusion: Our study identified that menstrual hygiene practices and access to sanitary materials influenced effective menstrual practices and management among girls in Kibera.
Detecting Environmental Stress of Tropical Lagoon Using Abundance-Biomass Curve of Benthic Macroinvertebrate Assemblages (Ebrié lagoon, Côte d'Ivoire, West Africa)
Authors: Appiah Yao Saki , Konan Yao Aristide , Etilé Raphael N’doua , Gogbé Zeré Marius , Kouamélan Essetchi Paul
Published: October 2020

Sectors IV and V of the Ebrié lagoon are increasingly experiencing fish mortality. The abundance biomass comparison (ABC) is graphical method use to assess the level of environmental disturbance in this area. The aim of the study were to detect the environmental changes caused by anthropogenic activities using ABC curve of benthic macroinvertebrate assemblages presented in the studied areas. Results of the ABC analyses indicated that stations L, K and M are less stressed with biomass curve above abundance curve. Stations N and A recorded a stressed environment with abundance curve above biomass curve. The ABC plots showed that N and A stations could be classified as moderately disturbed and polluted. The Clarke's W index to the benthic macroinvertebrates data, confirmed this situation; it ranged from -0,129 (N) to 0,224 (L). The results of the present study can be extrapolated to other tropical wetland systems to predict the levels of disturbance and to identify characteristic organisms to predict the environmental conditions in the wetland health assessment program.
Rapid Assessment of Indirect Effect of Handwashing Campaign during COVID 19 Risk Communication and Community Engagement on Diarrhoea and Respiratory Illness among Children under Five in Jijiga Town of Somali Region of Ethiopia
Authors: Oladeji Olusola , Farah Abdifatah Elmi , Hassan Asli , Ayanle Mohamed , Ali Yusuf Mohammed , Ali Yusuf Mohammed
Published: October 2020

Aims: Diarrhoea and pneumonia are serious global public health problems affecting child survival especially in the developing countries. The study aimed to assess the indirect effect of hand washing campaign during COVID risk communication and community engagement on diarrhoea and respiratory infection among children under five.

Study Design: This was both cross sectional survey and retrospective chart review.

Place and Duration of Study: Jijiga Town of Somali Region, Ethiopia between November 2019 and 30th June 2020.

Methodology: Handwashing practices among the households and the reported number of diarrhoea and acute respiratory infection in the District Health Information System (DHIS) database 4 months before and 4 months during COVID 19 risk communication handwashing campaign was assessed and paired t test used to determine the effect of the campaign on diarrhoea and respiratory illness at a significant level of 5%.

Results: 255(44%) of the 580 households had basic hand washing facilities, however 171 (67.1%) of the 255 households with hand washing facilities demonstrated appropriate hand washing techniques. The percentage mean reduction in the number of children under five treated for acute respiratory infection and diarrhoea before and during the campaign was 6.49% and 11.5% though not statistically significant with p value = 0.778 and 0.3952 respectively.

Conclusion: The study reaffirmed the effect of proper hand washing practices on the reduction of episodes of diarrhoea and acute respiratory infection among children which ultimately will contribute to reducing child mortality and shows that COVID interventions and investment could be used to support and strengthen non COVID routine health services.
Structural plasticity of substrate selection by activation‐induced cytidine deaminase as a regulator of its genome‐wide mutagenic activity
Authors: King Justin J. , Larijani Mani
Published: October 2020

Activation‐induced cytidine deaminase (AID) mediates somatic hypermutation and class‐switch recombination of antibodies. Computational‐biochemical and crystallography analyses of AID have identified three surface grooves for binding single‐stranded DNA (ssDNA). Functional studies have also found evidence for RNA‐binding motifs on AID. Although AID and the related apolipoprotein B mRNA‐editing enzyme catalytic polypeptide‐like (APOBEC) enzymes share a conserved core, AID uniquely features multiple substrate‐binding motifs on its surface. Here we suggest that combinatorial deployment of AID's multiple ssDNA‐ or RNA‐binding motifs yields many substrate‐binding modes that can accommodate ssDNA, RNA, or DNA/RNA substrates of diverse structures. We also suggest that AID oligomerization generates yet additional novel substrate‐binding modes. We propose that this plasticity in substrate choice is an evolved aspect of AID's structure that contributes to the regulation of its differential mutagenic activity at various loci.
Transcription factors and ABC transporters: from pleiotropic drug resistance to cellular signaling in yeast
Authors: Buechel Evan R. , Pinkett Heather W.
Published: October 2020

Budding yeast Saccharomyces cerevisiae survives in microenvironments utilizing networks of regulators and ATP‐binding cassette (ABC) transporters to circumvent toxins and a variety of drugs. Our understanding of transcriptional regulation of ABC transporters in yeast is mainly derived from the study of multidrug resistance protein networks. Over the past two decades, this research has not only expanded the role of transcriptional regulators in pleiotropic drug resistance (PDR) but evolved to include the role that regulators play in cellular signaling and environmental adaptation. Inspection of the gene networks of the transcriptional regulators and characterization of the ABC transporters has clarified that they also contribute to environmental adaptation by controlling plasma membrane composition, toxic‐metal sequestration, and oxidative stress adaptation. Additionally, ABC transporters and their regulators appear to be involved in cellular signaling for adaptation of S. cerevisiae populations to nutrient availability. In this review, we summarize the current understanding of the S. cerevisiae transcriptional regulatory networks and highlight recent work in other notable fungal organisms, underlining the expansion of the study of these gene networks across the kingdom fungi.
The neural network basis of altered decision‐making in patients with amyotrophic lateral sclerosis
Authors: Imai Kazunori , Masuda Michihito , Watanabe Hirohisa , Ogura Aya , Ohdake Reiko , Tanaka Yasuhiro , Kato Toshiyasu , Kawabata Kazuya , Riku Yuichi , Hara Kazuhiro , Nakamura Ryoichi , Atsuta Naoki , Bagarinao Epifanio , Katahira Kentaro , Ohira Hideki , Katsuno Masahisa , Sobue Gen
Published: October 2020

Objective

Amyotrophic lateral sclerosis (ALS) is a multisystem disorder associated with motor impairment and behavioral/cognitive involvement. We examined decision‐making features and changes in the neural hub network in patients with ALS using a probabilistic reversal learning task and resting‐state network analysis, respectively.

Methods

Ninety ALS patients and 127 cognitively normal participants performed this task. Data from 62 ALS patients and 63 control participants were fitted to a Q‐learning model.

Results

ALS patients had anomalous decision‐making features with little shift in choice until they thought the value of the two alternatives had become equal. The quantified parameters (Pαβ) calculated by logistic regression analysis with learning rate and inverse temperature well represented the unique choice pattern of ALS patients. Resting‐state network analysis demonstrated a strong correlation between Pαβ and decreased degree centrality in the anterior cingulate gyrus and frontal pole.

Interpretation

Altered decision‐making in ALS patients may be related to the decreased hub function of medial prefrontal areas.
Trypsin‐Free Cultivation of 3D Mini‐Tissues in an Adaptive Membrane Bioreactor
Authors: Djeljadini Suzana , Lohaus Theresa , Gausmann Marcel , Rauer Sebastian , Kather Michael , Krause Bernd , Pich Andrij , Möller Martin , Wessling Matthias
Published: October 2020

The production of large scaffold‐free tissues is a key challenge in regenerative medicine. Nowadays, temperature‐responsive polymers allow intact tissue harvesting without needing proteolytic enzymes. This method is limited to tissue culture plastic with limited upscaling capacity and plain process control. Here, a thermoresponsive hollow fiber membrane bioreactor is presented to produce large scaffold‐free tissues. Intact tissues, rich in cell‐to‐cell connections and ECM, are harvested from a poly(N‐vinylcaprolactam) microgel functionalized poly(ether sulfone)/poly(vinylpyrrolidone) hollow fiber membrane by a temperature shift. The harvested 3D tissues adhere in successive cultivation and exhibit high vitality for several days. The facile adsorptive coating waives the need for extensive surface treatment. The research is anticipated to be a starting point for upscaling the production of interconnected tissues enabling new opportunities in regenerative medicine, large‐scale drug screening on physiological relevant tissues, and potentially opening new chances in cell‐based therapies.
Coherent Sb/CuTe Core/Shell Nanostructure with Large Strain Contrast Boosting the Thermoelectric Performance of n‐Type PbTe
Authors: Liu Shixuan , Yu Yong , Wu Di , Xu Xiao , Xie Lin , Chao Xiaolian , Bosman Michel , Pennycook Stephen J. , Yang Zupei , He Jiaqing
Published: October 2020

The exploration of n‐type PbTe as thermoelectric materials always falls behind its p‐type counterpart, mainly due to their quite different electronic band structure. In this work, elemental Sb and Cu2Te are introduced into an n‐type base material (PbTe)81‐Sb2Te3. The introduction of extra Sb can effectively tune the concentration of electrons; meanwhile, Sb precipitates can also scatter low‐energy electrons (negatively contribute to the Seebeck coefficient) thus enhance the overall Seebeck coefficient. The added Cu2Te is found to always co‐precipitate with Sb, forming an interesting Sb/CuTe core/shell structure; moreover, the interface between core/shell precipitates and PbTe matrix simultaneously shows coherent lattice and strong strain contrast, beneficial for electron transport but adverse to phonon transport. Eventually, a peak figure of merit ZTmax ≈ 1.6 @ 823K and simultaneously an average ZT ≈ 1.0 (323–823 K) are realized in the (PbTe)81Sb2Te3‐0.6Sb‐2Cu2Te sample, representing the state of the art for n‐type PbTe‐based thermoelectric materials. Moreover, for the first time the three existing forms of Cu atoms in Cu2Te alloyed PbTe are unambiguously clarified with aberration‐corrected scanning transmission electron microscopy (Cs‐STEM).
Active Chiral Plasmonics: Flexoelectric Control of Nanoscale Chirality
Authors: Gilroy Cameron , McKay Katie , Devine Machar , Webster Robert W. H. , Gadegaard Nikolaj , Karimullah Affar S. , Maclaren Donald A. , Kadodwala Malcolm
Published: October 2020

The ability to electrically control the optical properties of metamaterials is an essential capability required for technological innovation. The creation of dynamic electrically tunable metamaterials in the visible and near infrared regions is important for a range of imaging and fiber optic technologies. However, current approaches require complex nanofabrication processes which are incompatible for low‐cost device production. Herein, a novel simple approach is reported for electrical control of optical properties which uses a flexoelectric dielectric element to electromechanically manipulate the form factor of a chiral nanostructure. By altering the dimensions of the chiral nanostructure, the polarization properties of light are allowed to be electrically controlled. The flexoelectric element is part of a composite metafilm that is templated onto a nanostructured polymer substrate. As the flexoelectric element does not require in situ high temperature annealing, it can be readily combined with polymer‐based substrates produced by high throughput methods. This is not the case for piezoelectric elements, routinely used in microelectromechanical (MEM) devices which require high temperature processing. Consequently, combining amorphous flexoelectric dielectrics and low‐cost polymer‐based materials provides a route to the high throughput production of electrically responsive disposable metadevices.
Wearable Label‐Free Optical Biodetectors: Progress and Perspectives
Authors: Dhanabalan Shanmuga Sundar , Sriram Sharath , Walia Sumeet , Avaninathan Sivanantha Raja , Carrasco Marcos Flores , Bhaskaran Madhu
Published: October 2020

Biomarkers are the primary indicators of human health. Measurements traditionally rely on targeted binding and assays, which, in turn, rely on specific “labels” that define the biomarker or molecule of interest. While selective and specific, label‐based approaches limit the range of biomarkers a technology can detect. Technologies that can detect and analyze a broad range of biomarkers offer versatility, especially rapid repurposing for new targets. Optical technologies for label‐free biomarker sensing enable noninvasive, minimal‐contact, and wearable or point‐of‐care rapid diagnostic measurements. Herein, label‐free biomarker detection is reviewed with an emphasis on progress toward miniaturized and noninvasive wearable devices. Compact light‐emitting devices and optical detection technologies are presented, tailored for a large range of biomarkers, including recent advances in battery‐free devices. Label‐free detection is reusable, reagent‐free, and allows continuous long‐term monitoring. The potential for optical technologies for label‐free detection in terms of integration, device design, and future applications is summarized.
Kinetic Resolution of 2‐N‐Acylamido Tertiary Allylic Alcohols: Asymmetric Synthesis of Oxazolines
Authors: Pan Yongkai , Jiang Qianwen , Rajkumar Subramani , Zhu Chaofan , Xie Jinglei , Yu Shaoze , Chen Yunrong , He Yu‐Peng , Yang Xiaoyu
Published: October 2020

A series of cyclohexyl‐fused SPINOL‐derived phosphoric acids (Cy‐SPA) have been developed to catalyze the kinetic resolution of 2‐N‐acylamido tertiary allylic alcohols, providing access to chiral oxazolines bearing C‐2 alkyl substituents with high enantioselectivities (with s‐factors up to 153). Gram‐scale reaction with 1 mol% catalyst loading and transformations of the chiral products demonstrates the value of these methods.

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Interactions between home, work, and sleep among firefighters
Authors: Watkins Shelby L. , Shannon Martina A. , Hurtado David A. , Shea Steven A. , Bowles Nicole P.
Published: October 2020

Background

Firefighters endure large occupational burdens and generally operate under conditions of chronic sleep deficiency and circadian disruption due to long shifts, plus interrupted sleep due to emergency calls during the night. A typical shift for firefighters is 24‐h on/48‐h off, and firefighters are expected to use time‐off to recover from any sleep debt, while balancing social, family, and home responsibilities. This qualitative study sets out to assess family dynamics and how firefighters prioritize sleep and recovery at home based on relationship or family status, as well as a fire department's current shift schedule.

Methods

Focus groups were conducted via convenience sampling in Portland, OR, with full‐time firefighters, battalion chiefs, and their spouses. Grounded theory, using NVivo 12 Plus, was used to code transcripts to reveal reoccurring concepts and themes.

Results

Major themes centered around the increase of nonemergent calls contributing to compassion fatigue. Spouses can help improve the sleep of firefighters by creating opportunities for recuperative sleep at home. However, spouses also conveyed underlying tones of “resentment” relating to their firefighter being unavailable for emotional and instrumental support. While married firefighters discussed choosing family and home obligations over reducing sleep debt to maintain relationships, single and divorced firefighters spoke of fewer conflicts impeding their ability to prioritize sleep at home.

Conclusions

These results improve our understanding of how firefighters prioritize sleep at home based on family dynamics and can inform future decision‐making for fire departments in addressing concerns related to work–family conflict, sleep loss, and compassion fatigue among their members.
Unraveling the Autonomous Motion of Polymer‐Based Catalytic Micromotors Under Chemical−Acoustic Hybrid Power
Authors: Celik Cogal Gamze , Das Pradipta Kr. , Li Shuangming , Uygun Oksuz Aysegul , Bhethanabotla Venkat R.
Published: October 2020

Artificial nano‐ and microswimmers are promising as versatile nanorobots for applications in biomedicine, environmental chemistry, and materials science. Herein, a hybrid micromotor containing a conjugated polymer (poly(3,4‐ethylenedioxythiophene) (PEDOT), and a catalytic structure composed of platinum (Pt) synthesized using a template‐supported electrochemical deposition process is reported. The movement of this PEDOT/Pt micromotor is characterized under chemical power generated by hydrogen peroxide catalysis, and acoustic power generated by surface acoustic waves (SAWs). The acoustic radiation force acting between the bubbles, the secondary Bjerknes force, is shown to increase the micromotor speed. The movement of the micromotor is precisely controllable using the acoustic field, providing excellent response time and reproducibility over a wide dynamic range. A theoretical model is developed to understand and predict the micromotor propulsion under the hybrid chemical and acoustic power. Predicted micromotor speeds are in excellent agreement with experiment as a function of peroxide fuel concentration, SAW field strength, and SAW frequency. The model allows for design of micromotor geometries and acoustic field strengths to achieve desired speed with excellent on/off control.
Pressure‐Engineered Photoluminescence Tuning in Zero‐Dimensional Lead Bromide Trimer Clusters
Authors: Li Qian , Chen Zhongwei , Li Mingze , Xu Bin , Han Jiang , Luo Zhishan , Tan Li , Xia Zhiguo , Quan Zewei
Published: October 2020

Zero‐dimensional (0D) hybrid metal halides are promising light emitters. However, it is still challenging to accurately design their structures with targeted photoluminescence properties. Herein, high pressure is used to change the self‐trapped exciton (STE) emission of 0D (bmpy)9[ZnBr4]2[Pb3Br11] (bmpy: 1‐butyl‐1‐methylpyrrolidinium). Under initial compression, the simultaneous contraction and distortion of photoactive [Pb3Br11]5− vary the equilibrium of STE emissions between different excited states, tuning the emission color from yellow green to cyan. Notably, sufficient structural distortion under continuous compression leads to the formation of more and deeper STE states, exhibiting an unprecedented broadband white‐light emission. This study reveals the structure‐dependent optical properties of 0D hybrid metal halides, providing novel insights into the mechanism of STE emission.
Spectroscopic and Electrokinetic Evidence for a Bifunctional Mechanism of the Oxygen Evolution Reaction**
Authors: Bai Lichen , Lee Seunghwa , Hu Xile
Published: October 2020

A bifunctional oxygen evolution reaction (OER) mechanism, in which the energetically demanding step of the attack of hydroxide on a metal oxo unit is facilitated by a hydrogen atom transfer to a second site, has the potential to circumvent the scaling relationship. However, the bifunctional mechanism has hitherto only been supported by theoretical computations. Here we describe an operando Raman spectroscopic and electrokinetic study of two highly active OER catalysts, FeOOH‐NiOOH and NiFe layered double hydroxide (LDH). The data support two distinct mechanisms for the two catalysts: FeOOH‐NiOOH operates by a bifunctional mechanism where the rate‐determining O−O bond forming step is the OH− attack on a Fe=O coupled with a hydrogen atom transfer to a NiIII‐O site, whereas NiFe LDH operates by a conventional mechanism of four consecutive proton‐coupled electron transfer steps. The experimental validation of the bifunctional mechanism enhances the understanding of OER catalysts.
A Cerium Vanadate Nanozyme with Specific Superoxide Dismutase Activity Regulates Mitochondrial Function and ATP Synthesis in Neuronal Cells
Authors: Singh Namrata , NaveenKumar Somanathapura K. , Geethika Motika , Mugesh Govindasamy
Published: October 2020

Nanoparticles that functionally mimic the activity of metal‐containing enzymes (metallo‐nanozymes) are of therapeutic importance for treating various diseases. However, it is still not clear whether such nanozymes can completely substitute the function of natural enzymes in living cells. In this work, we show for the first time that a cerium vanadate (CeVO4) nanozyme can substitute the function of superoxide dismutase 1 and 2 (SOD1 and SOD2) in the neuronal cells even when the natural enzyme is down‐regulated by specific gene silencing. The nanozyme prevents the mitochondrial damage in SOD1‐ and SOD2‐depleted cells by regulating the superoxide levels and restores the physiological levels of the anti‐apoptotic Bcl‐2 family proteins. Furthermore, the nanozyme effectively prevents the mitochondrial depolarization, leading to a significant improvement in the cellular levels of ATP under oxidative stress.
Evidence of a Phenolic Pool as a Key Intermediate for Zeolite‐Catalyzed Lignin Pyrolysis
Authors: Liu Chunjiang , Chen Xiamin , Liu Xinghua , Cui Cunhao , Zhou Zhongyue , Jia Liangyuan , Qi Fei
Published: October 2020

The phenolic pool is considered to be an important intermediate during the catalytic conversion of biomass. However, no direct evidence has been reported on its full picture on a molecular level due to the huge challenges in probing the reactive and lowly volatile phenolic oligomers with state‐of‐the‐art technologies. Herein, we report the online detection and structural identification of a phenolic pool by utilizing in‐situ atmospheric‐pressure photoionization mass spectrometry, demonstrating that the phenolic pool is formed through repolymerization of monomers with an equidistant group pattern and acts as a key mechanistic step for both valuable aromatic products and undesired coke. The exploration of the real reactive species is also of great importance for the rational design and synthesis of advanced catalysts with high activity.
Die Natur der Tellur‐Stickstoff‐Wechselwirkungen vom Chalkogen‐Bindungs‐Typ: eine erste experimentelle Gasphasen‐Struktur
Authors: Glodde Timo , Vishnevskiy Yury V. , Zimmermann Lars , Stammler Hans‐Georg , Neumann Beate , Mitzel Norbert W.
Published: October 2020

(C6F5)Te(CH2)3NMe2 (1) wurde synthetisiert und charakterisiert. Das Perfluorphenyltellur‐Derivat ist in der Lage, intramolekulare N⋅⋅⋅Te‐Wechselwirkungen zu bilden. Die donorfreie Referenzsubstanz (C6F5)TeMe (2) und das nicht unterstützte Addukt (C6F5)(Me)Te⋅NMe2Et (2 b) wurden ebenso untersucht. Die Molekülstrukturen von 1, 2 und 2 b wurden durch Einkristall‐Röntgenbeugung und für 1 und 2 durch Gasphasen‐Elektronenbeugung bestimmt. Die Strukturen von 1 zeigen N⋅⋅⋅Te‐Abstände von 2.639(1) Å (Festkörper) und 2.92(3) Å (Gas). Ab‐initio‐ sowie NBO‐ und QTAIM‐Rechnungen zeigen erhebliche Ladungstransfereffekte innerhalb der N⋅⋅⋅Te‐Interaktionen und weisen auf σ‐Loch‐Wechselwirkungen hin.
Rheological study of the incorporation of grape seed extract in chitosan and gelatin coatings
Authors: Romanelli Vicente Bertolo Mirella , da Conceição Amaro Martins Virginia , de Guzzi Plepis Ana Maria , Bogusz Junior Stanislau
Published: October 2020

This study aims to evaluate the incorporation, addition order and concentration of grape seed extract (Vitis vinifera L.) in chitosan and gelatin solutions, candidates as food coatings due to their excellent antioxidant and barrier properties. This study originally assesses how such variables can affect the rheological parameters of this particular combination of materials. Initially, 1% (w/w) solutions of chitosan (C) and gelatin (G) are mixed at a 1:1 ratio (CG). For grape seed extract addition, ethanolic solutions (50%, v/v) are prepared in different concentrations, with two incorporation orders: 1) addition to CG and 2) addition to the chitosan gel (C), followed by G mixing. The addition order reveals a direct influence on the rheological properties, and low extract concentrations leads to solutions with adequate viscosity for coating applications. The findings of this study confirm that it is essential to standardize the addition procedures during the preparation of the materials.
Highly toughened poly(lactic acid) blends prepared by reactive blending with a renewable poly(ether‐block‐amide) elastomer
Authors: Xia Yiwei , Wang Guangxin , Feng Yulin , Hu Yuexin , Zhao Guiyan , Jiang Wei
Published: October 2020

Renewable poly(ether‐block‐amide) (PEBA) elastomer was grafted with glycidyl methacrylate (GMA) to prepare PEBA‐GMA, then it was melting blended with poly (lactic acid) (PLA) in an effort to achieve fully bio‐based super‐toughened PLA materials. The notched Izod impact strength of PLA/PEBA‐GMA blend was significantly enhanced when the content of PEBA‐GMA was higher than 20 wt%, and the tensile toughness was also improved. It was found a new copolymer was formed at the interface due to the reaction of the end groups (OH, COOH) of PLA with the epoxide group of PEBA‐GMA. This greatly improves the interfacial adhesion between PLA and PEBA‐GMA component, leading to finer dispersed particles of PEBA‐GMA which were better wetted by the PLA matrix. Therefore, the highly enhanced notched impact strength was ascribed to the effective reactive compatibilization promoted by the interfacial reaction. This provides a new idea for preparing super tough PLA materials with bio‐based elastomer, which will widely extend the application of PLA.
A Robust Coin‐Cell Design for In Situ Synchrotron‐based X‐Ray Powder Diffraction Analysis of Battery Materials
Authors: Liang Gemeng , Hao Junnan , D'Angelo Anita M. , Peterson Vanessa K. , Guo Zaiping , Pang Wei Kong
Published: October 2020

Understanding structure/chemistry‐function relationships of active battery materials is crucial for designing higher‐performance batteries, with in situ synchrotron‐based X‐ray powder diffraction widely employed to gain this understanding. Such measurements cannot be performed using a conventional cell, with modifications necessary for the X‐ray diffraction measurement, which unfortunately compromises battery performance and stability. Consequently, these measurements may not be representative of the typical behaviour of active materials in unmodified cells, particularly under more extreme operating conditions, such as at high voltage. Herein, we report a low‐cost, simple, and robust coin‐cell design enabling representative and typical cell performance during in situ X‐ray powder diffraction measurements, which we demonstrate for the well‐known high‐voltage electrode material LiNi0.5Mn1.5O4. In addition to excellent cell stability at high voltage, the modified cell delivered an electrochemical response comparable to the standard 2032‐type coin cell. This work paves an efficient way for battery researchers to perform high‐quality in situ structural analysis with synchrotron X‐ray radiation and will enable further insight into complex electrochemical processes in batteries.
A rheological approach to identify efficient biopolymer producing bacteria
Authors: Malvar Sara , Cardoso Letícia O. B. , Karolski Bruno , Perpetuo Elen A. , Carmo Bruno S. , Meneghini Julio R.
Published: October 2020

This study investigates the relationship between collective motion and propulsion of bacterial consortia and their biopolymer production efficiency. Rheological tests were conducted for suspensions of two different methanotrophic bacterial consortia obtained after enrichment of sediment samples from mangrove sites in Brazil. We considered the linear viscoelasticity region and analyzed the values of storage and loss moduli as functions of days of cultivation, for different values of the volume fraction. The suspensions' rheological behaviors reflected the bacterial growth stage. We found that the formation of structures over time in some types of consortia can hinder the movement of bacteria in the search for nutrients. The change in complex viscosity of the two consortia followed a different and rich behavior that appears to be closely related to their capacity to capture methane. Our analysis showed a possible correlation between collective motion, viscosity reduction, and biopolymer production. The pieces of evidence from this study suggest that the efficiency of bacterial motion is directly related to biopolymer production, and this could facilitate the process of identifying the best consortium of biopolymer producing bacteria.
Comparative analyses of site‐directed mutagenesis of human melatonin MTNR1A and MTNR1B receptors using a yeast fluorescent biosensor
Authors: Nakamura Yasuyuki , Asama Ririka , Tabata Takuya , Morita Kenta , Maruyama Tatsuo , Kondo Akihiko , Ishii Jun
Published: October 2020

Melatonin is an indoleamine neurohormone made by the pineal gland. Its receptors, MTNR1A and MTNR1B, are members of the G‐protein‐coupled receptor (GPCR) family and are involved in sleep, circadian rhythm, and mood disorders, and in the inhibition of cancer growth. These receptors, therefore, represent significant molecular targets for insomnia, circadian sleep disorders, and cancer. The yeast Saccharomyces cerevisiae is an attractive host for assaying agonistic activity for human GPCR. We previously constructed a GPCR‐based biosensor employing a high‐sensitivity yeast strain that incorporated both a chimeric yeast‐human Gα protein and a bright fluorescent reporter gene (ZsGreen). Similar approaches have been used for simple and convenient measurements of various GPCR activities. In the current study, we constructed a fluorescence‐based yeast biosensor for monitoring the signaling activation of human melatonin receptors. We used this system to analyze point mutations, including previously unreported mutations of the consensus sequences of MTNR1A and MTNR1B melatonin receptors and compared their effects. Most mutations in the consensus sequences significantly affected the signaling capacities of both receptors, but several mutations showed differences between these subtype receptors. Thus, this yeast biosensor holds promise for revealing the functions of melatonin receptors.
The effects of poverty stereotype threat on inhibition ability in individuals from different income‐level families
Authors: Wang Shanshan , Yang Dong
Published: October 2020

Introduction

Poverty is characterized by a scarcity of resources and a threat of certain stereotypes. However, the effects of stereotype threat are largely dependent on various factors, both negative and positive. Few psychophysiological studies have studied the effects of poverty stereotype threats on inhibition ability in wealth and impoverished individuals.

Methods

To fill this gap in the literature, this study used the event‐related potential (ERP) technique to explore the brain mechanisms associated with stereotype threat in 135 participants.

Results

Behavioral results showed that the rich group (participants from higher‐income families) had better inhibition ability than the impoverished group (participants from lower‐income families), with significantly shorter reaction time and significantly greater accuracy for poverty‐related stimuli when in the nonthreat condition. Additionally, poverty stereotype threat could improve performance of the impoverished group for poverty‐related stimuli. The electrophysiological results showed significantly larger P3 mean amplitude and significantly longer P3 latency in the rich group than the impoverished group in the nonthreat condition. Although no significant between‐group differences were found in the threat condition, the results show that the effect of poverty stereotype threat varies with different income‐level persons, for both behavioral and P3 data.

Conclusion

These findings suggest that impoverished people have worse inhibition abilities. Further, poverty stereotype threat has different effects on people according to their income level and could help to explain irrational consumption behaviors in people.
RAPTA‐Decorated Polyacrylamide Nanoparticles: Exploring their Synthesis, Physical Properties and Effect on Cell Viability
Authors: Sandland Jordon , Savoie Huguette , Boyle Ross W. , Murray Benjamin S.
Published: October 2020

In this study, we report the first successful immobilisation of a known cytoactive [Ru(η6‐arene)(C2O4)PTA] (RAPTA) complex to a biologically inert polyacrylamide nanoparticle support. The nanoparticles have been characterised by zetasizer analysis, UV/Vis, ATR‐FTIR, TGA and ICP‐MS to qualitatively and quantitatively confirm the presence of the metallodrug on the surface of the carrier. The native RAPTA complex required a concentration of 50 μM to produce a cell viability of 47.1±2.1 % when incubated with human Caucasian colorectal adenocarcinoma cells for 72 h. Under similar conditions a cell viability of 45.1±1.9 % was obtained with 0.5 μM of RAPTA complex in its immobilised form. Therefore, conjugation of the RAPTA metallodrug to our nanoparticle carriers resulted in a significant 100‐fold decrease in effective concentration of ruthenium required for a near identical biological effect on cell viability.
Myxofibrosarcoma of the leg: A diagnostic challenge
Authors: Rachdi Imène , Daoud Fatma , Khanchel Fatma , Arbaoui Ibrahim , Somai Mehdi , Zoubeidi Hana , Aydi Zohra , Ben Dhaou Besma , Debbiche Achraf , Boussema Fatma
Published: October 2020

We should keep in mind slowly growing malignancies when the lesion is located close to the synovial regions of the extremities. The diagnosis of certainty of myxofibrosarcoma is histological and is based on the demonstration of the myxoid matrix, fibroblastic cells with a curvilinear arrangement of the vessels.
Simultaneous H2 Production and Bleaching via Solar Photoreforming of Model Dye‐polluted Wastewaters on Metal/Titania
Authors: Puga Alberto V. , Barka Noureddine , Imizcoz Mikel
Published: October 2020

Dyestuff substances in textile wastewaters are harmful pollutants which pose serious disposal challenges. A solar photocatalytic treatment combining degradation of structurally diverse dyes (Rhodamine B, Reactive Orange 16 or Auramine O) and energetic valorisation by H2 production on systematically varied M/TiO2 (M=Au, Ag, Cu or Pt) is herein explored. Bleaching was efficient in all cases, and especially rapid for azo (>98 % after 2 h) as compared to poly‐heterocyclic chromophores. Interestingly, dye degradation rates were similar to literature results under aerobic conditions, whereby no energy recovery is possible. Due to the recalcitrant dye structures, H2 production becomes markedly sensitive to metal co‐catalyst chemistry and morphology. The occurrence of active metallic, i. e. M(0), surfaces in sufficiently large nanoparticles are key to ensurie initial H2 evolution. An increase in Au domain sizes from 101 up to 102 nm ranges resulted in 10‐fold site‐specific catalytic activity (TOF) enhancement, whereas growth of Pt nanoparticles well above the sub‐nanometric regime was essential for efficient H2 production. In quest of using affordable metallic elements, bleaching and sustained H2 evolution was proven after prolonged irradiation using Cu/TiO2, owing to the in situ reduction of the copper co‐catalyst. In summary, anaerobic photoreforming can be as efficient as the more common aerobic approach, also allowing energy recovery in the form of waste‐derived hydrogen.
Open Data in Catalysis: From Today's Big Picture to the Future of Small Data
Authors: Mendes Pedro S. F. , Siradze Sébastien , Pirro Laura , Thybaut Joris W.
Published: October 2020

Open science and data are yet to make a real breakthrough and research policies will have a critical role in it. The history and general context around open data is hence firstly addressed, including how researchers perceive the existing incentives, leading to recommendations on how to foster data sharing. Subsequently, the focus is on catalysis, with a particular emphasis on benchmarking the data sharing practices against other fields and surveying the type of data currently being shared. The current infrastructure, including data repositories, and standards formats is maped. The striking differences among different disciplines are discussed, serving as a basis to propose specific actions to promote data sharing in catalysis. Short‐term initiatives are needed to boost the amount of openly available data, particularly in heterogeneous catalysis, but a high degree of standardization in data formats will be needed to ensure optimal and automated data mining in the long run. Because of its unique, central role in understanding the catalytic action, kinetic catalytic data is of particular interest. As formats and mining tools are dependant on the type of data, kinetic catalytic data is firstly characterized. Guidelines for a standardized sharing format are proposed, taking into account the small, well‐structured nature of this type of data. To maximize the extraction of information, the low volume of kinetic catalytic data will be compensated by incorporating fundamental knowledge into statistics‐based tools. Whencoupled with knowledge generation tools, i. e. kinetic models, new insights at the active site and mechanism levels will be reached in an ever more automated and powerful way.
Similarities and Differences between Crystal and Enzyme Environmental Effects on the Electron Density of Drug Molecules
Authors: Kleemiss Florian , Wieduwilt Erna K. , Hupf Emanuel , Shi Ming W. , Stewart Scott G. , Jayatilaka Dylan , Turner Michael J. , Sugimoto Kunihisa , Nishibori Eiji , Schirmeister Tanja , Schmidt Thomas C. , Engels Bernd , Grabowsky Simon
Published: October 2020

The crystal interaction density is generally assumed to be a suitable measure of the polarization of a low‐molecular weight ligand inside an enzyme, but this approximation has seldomly been tested and has never been quantified before. In this study, we compare the crystal interaction density and the interaction electrostatic potential for a model compound of loxistatin acid (E64c) with those inside cathepsin B, in solution, and in vacuum. We apply QM/MM calculations and experimental quantum crystallography to show that the crystal interaction density is indeed very similar to the enzyme interaction density. Less than 0.1 e are shifted between these two environments in total. However, this difference has non‐negligible consequences for derived properties.
Synthesis of Asparagine Derivatives Harboring a Lewis X Type DC‐SIGN Ligand and Evaluation of their Impact on Immunomodulation in Multiple Sclerosis
Authors: Doelman Ward , Marqvorsen Mikkel H. S. , Chiodo Fabrizio , Bruijns Sven C. M. , van der Marel Gijsbert A. , van Kooyk Yvette , van Kasteren Sander I. , Araman Can
Published: October 2020

The protein myelin oligodendrocyte glycoprotein (MOG) is a key component of myelin and an autoantigen in the disease multiple sclerosis (MS). Post‐translational N‐glycosylation of Asn31 of MOG seems to play a key role in modulating the immune response towards myelin. This is mediated by the interaction of Lewis‐type glycan structures in the N‐glycan of MOG with the DC‐SIGN receptor on dendritic cells (DCs). Here, we report the synthesis of an unnatural Lewis X (LeX)‐containing Fmoc‐SPPS‐compatible asparagine building block (SPPS=solid‐phase peptide synthesis), as well as asparagine building blocks containing two LeX‐derived oligosaccharides: LacNAc and Fucα1‐3GlcNAc. These building blocks were used for the glycosylation of the immunodominant portion of MOG (MOG31‐55) and analyzed with respect to their ability to bind to DC‐SIGN in different biological setups, as well as their ability to inhibit the citrullination‐induced aggregation of MOG31‐55. Finally, a cytokine secretion assay was carried out on human monocyte‐derived DCs, which showed the ability of the neoglycopeptide decorated with a single LeX to alter the balance of pro‐ and anti‐inflammatory cytokines, inducing a tolerogenic response.
Aromaticity Survival in Hydrofullerenes: The Case of C66H4 with Its π‐Aromatic Circuits
Authors: Chen Dandan , Szczepanik Dariusz W. , Zhu Jun , Muñoz‐Castro Alvaro , Solà Miquel
Published: October 2020

The isolated‐pentagon rule (IPR) is a determining structural feature that accounts for hollow fullerene stabilization and properties related to Cn (n≥60) cages. The recent characterization of an unprecedented non‐IPR hydrofullerene, C2v C66H4, bearing two heptagons with adjacent fused‐pentagon motifs, largely dismisses this feature. Herein, employing DFT calculations, the 13C NMR spectroscopy and aromatic behavior of C2v C66H4 are explored. The results show the presence of three π‐aromatic circuits at the bottom boat section of C66H4, indicating the unique features of this hydrofullerene in comparison to those of pristine C60. In addition, under specific orientations of the external field, certain π‐aromatic circuits are enabled, resulting in a more aromatic fullerene than that of C60, but lower than that of the spherical aromatic C606− fulleride. Notably, under a field aligned with the saturated carbon atoms, nonaromatic characteristics are exposed. This reveals that spherical‐like cages can involve a complex magnetic response that heavily depends on the orientation of the applied field.
Halogen Complexes of Anionic N‐Heterocyclic Carbenes
Authors: Frosch Jenni , Koneczny Marvin , Bannenberg Thomas , Tamm Matthias
Published: October 2020

The lithium complexes [(WCA‐NHC)Li(toluene)] of anionic N‐heterocyclic carbenes with a weakly coordinating anionic borate moiety (WCA‐NHC) reacted with iodine, bromine, or CCl4 to afford the zwitterionic 2‐halogenoimidazolium borates (WCA‐NHC)X (X=I, Br, Cl; WCA=B(C6F5)3, B{3,5‐C6H3(CF3)2}3; NHC=IDipp=1,3‐bis(2,6‐diisopropylphenyl)imidazolin‐2‐ylidene, or NHC=IMes=1,3‐bis(2,4,6‐trimethylphenyl)imidazolin‐2‐ylidene). The iodine derivative (WCA‐IDipp)I (WCA=B(C6F5)3) formed several complexes of the type (WCA‐IDipp)I⋅L (L=C6H5Cl, C6H5Me, CH3CN, THF, ONMe3), revealing its ability to act as an efficient halogen bond donor, which was also exploited for the preparation of hypervalent bis(carbene)iodine(I) complexes of the type [(WCA‐IDipp)I(NHC)] and [PPh4][(WCA‐IDipp)I(WCA‐NHC)] (NHC=IDipp, IMes). The corresponding bromine complex [PPh4][(WCA‐IDipp)2Br] was isolated as a rare example of a hypervalent (10‐Br‐2) system. DFT calculations reveal that London dispersion contributes significantly to the stability of the bis(carbene)halogen(I) complexes, and the bonding was further analyzed by quantum theory of atoms in molecules (QTAIM) analysis.