bluuebunny/crossref_metadata_2025_split huggingface dataset:
Peptoid drug discovery and optimization via surface X‐ray scattering
Authors: Andreev Konstantin , Martynowycz Michael W. , Gidalevitz David 
Published: March 2019

AbstractSynthetic polymers mimicking antimicrobial peptides have drawn considerable interest as potential therapeutics. N‐substituted glycines, or peptoids, are recognized by their in vivo stability and ease of synthesis. Peptoids are thought to act primarily on the negatively charged lipids that are abundant in bacterial cell membranes. A mechanistic understanding of lipid–peptoid interaction at the molecular level will provide insights for rational design and optimization of peptoids. Here, we highlight recent studies that utilize synchrotron liquid surface X‐ray scattering to characterize the underlying peptoid interactions with bacterial and eukaryotic membranes. Cellular membranes are highly complex, and difficult to characterize at the molecular level. Model systems including Langmuir monolayers, are used in these studies to reduce system complexity. The general workflow of these systems and the corresponding data analysis techniques are presented alongside recent findings. These studies investigate the role of peptoid physicochemical characteristics on membrane activity. Specifically, the roles of cationic charge, conformational constraint via macrocyclization, and hydrophobicity are shown to correlate their membrane interactions to biological activities in vitro. These structure–activity relationships have led to new insights into the mechanism of action by peptoid antimicrobials, and suggest optimization strategies for future therapeutics based on peptoids.
Safety and efficacy of the novel sirolimus‐eluting bioresorbable scaffold for the treatment of de novo coronary artery disease: One‐year results from a prospective patient‐level pooled analysis of NeoVas trials
Authors: Xu Kai , Fu Guosheng , Xu Bo , Zhou Yujie , Su Xi , Liu Huiliang , Zhang Zheng , Yu Bo , Wang Xiaozeng , Han Yaling ,   on behalf of the NeoVas OPC Investigators
Published: March 2019

AbstractObjectivesThis prospective, patient‐level analysis assessed the safety and efficacy of NeoVas sirolimus‐eluting bioresorbable scaffold (BRS) in patients with coronary lesions. Furthermore, to meet China Food and Drug Administration requirements, we conducted an objective performance criterion study by pooling all patients implanted with the NeoVas BRS in a previous randomized controlled trial (RCT) and registry trial.BackgroundDrug‐eluting stent‐related permanent vessel caging by metallic struts may lead to several complications associated with percutaneous coronary intervention. BRSs reportedly result in more stent thromboses (ST) in comparison to everolimus‐eluting stents. The NeoVas (Lepu Medical, Beijing, China) is a novel sirolimus‐eluting poly‐l‐lactic acid (PLLA)‐based BRS whose safety and efficacy remains to be fully elucidated.MethodsPatient‐level data derived from 1,103 patients with de novo native coronary lesions in the NeoVas RCT (n = 278) and NeoVas registry (n = 825) were prospectively collected, pooled, and analyzed. The primary outcome was 12‐month target lesion failure (TLF), a composite of cardiac death, target vessel myocardial infarction, or ischemia‐driven‐target lesion revascularization. The patient‐oriented composite endpoint (PoCE) of all‐cause death, all MI, or any revascularization was also analyzed.ResultsThe 12‐month rate of TLF in 1,103 patients (follow‐up rate, 99.8%) was 3.0%, significantly lower than the performance goal of 8.5% (P < 0.0001). Furthermore, 50 (5.4%) PoCEs and five definite/probable ST (0.5%) were recorded.ConclusionsThis pooled, patient‐level analysis indicates that the NeoVas BRS has promising 1‐year efficacy and safety profiles.
Co3O4@Cu‐Based Conductive Metal–Organic Framework Core–Shell Nanowire Electrocatalysts Enable Efficient Low‐Overall‐Potential Water Splitting
Authors: Hu Lei , Xiong Tuzhi , Liu Ran , Hu Yuwen , Mao Yanchao , Balogun M.‐Sadeeq (Jie Tang) , Tong Yexiang 
Published: March 2019

AbstractIn the work reported herein, the electrocatalytic properties of Co3O4 in hydrogen and oxygen evolution reactions have been significantly enhanced by coating a shell layer of a copper‐based metal–organic framework on Co3O4 porous nanowire arrays and using the products as high‐performance bifunctional electrocatalysts for overall water splitting. The coating of the copper‐based metal–organic framework resulted in the hybridization of the copper‐embedded protective carbon shell layer with Co3O4 to create a strong Cu−O−Co bonding interaction for efficient hydrogen adsorption. The hybridization also led to electronically induced oxygen defects and nitrogen doping to effectively enhance the electrical conductivity of Co3O4. The optimal as‐prepared core–shell hybrid material displayed excellent overall‐water‐splitting catalytic activity that required overall voltages of 1.45 and 1.57 V to reach onset and a current density of 10 mA cm−2, respectively. This is the first report to highlight the relevance of hybridizing MOF‐based co‐catalysts to boost the electrocatalytic performance of nonprecious transition‐metal oxides.
Supramolecular Crowding Can Avoid Oxygen Quenching of Photon Upconversion in Water
Authors: Kouno Hironori , Sasaki Yoichi , Yanai Nobuhiro , Kimizuka Nobuo 
Published: March 2019

AbstractInvited for the cover of this issue is the group of Nobuhiro Yanai and Nobuo Kimizuka at Kyushu University. The image depicts the photon upconverting self‐assemblies of amphiphilic chromophores in water. Read the full text of the article at 10.1002/chem.201806076.
Directing‐Group‐Free C7‐Alkylations of N‐Alkylindoles Mediated by Cationic Zirconium Complexes: Role of Brønsted Acid for Catalytic Manifold
Authors: Chen Ping , Hao Yanhong , Wang Xinxin , Yuan Dan , Yao Yingming , Ackermann Lutz 
Published: March 2019

AbstractHighly position selective alkylations of N‐alkylindoles at C7‐positions have been enabled by cationic zirconium complexes. The strategy provides a straightforward access to install alkyl groups at C7‐positions of indoles without a complex directing group. Mechanistic studies provided support for the importance of Brønsted acids in the catalytic manifold.
Copper‐Bismuth Bimetallic Microspheres for Selective Electrocatalytic Reduction of CO2 to Formate
Authors: Jia Lin , Yang Hui , Deng Jun , Chen Junmei , Zhou Yuan , Ding Pan , Li Leigang , Han Na , Li Yanguang 
Published: March 2019

Summary of main observation and conclusionElectrocatalytic carbon dioxide reduction holds great promise for reducing the atmospheric CO2 level and alleviating the energy crisis. High‐performance electrocatalysts are often required in order to lower the high overpotential and expedite the sluggish reaction kinetics of CO2 electroreduction. Copper is a promising candidate metal. However, it usually suffers from the issues of poor stability and low product selectivity. In this work, bimetallic Cu‐Bi is obtained by reducing the microspherical copper bismuthate (CuBi2O4) for selectively catalyzing the CO2 reduction to formate (HCOO–). The bimetallic Cu‐Bi electrocatalyst exhibits high activity and selectivity with the Faradic efficiency over 90% in a wide potential window. A maximum Faradaic efficiency of ~95% is obtained at –0.93 V versus reversible hydrogen electrode. Furthermore, the catalyst shows high stability over 6 h with Faradaic efficiency of ~95%. This study provides an important clue in designing new functional materials for CO2 electroreduction with high activity and selectivity.
Structure–Activity Relationships of 1‐Benzoylazulenes at the OX1 and OX2 Orexin Receptors
Authors: Turku Ainoleena , Leino Teppo O. , Karhu Lasse , Yli‐Kauhaluoma Jari , Kukkonen Jyrki P. , Wallén Erik A. A. , Xhaard Henri 
Published: March 2019

AbstractWe previously demonstrated the potential of di‐ or trisubstituted azulenes as ligands (potentiators, weak agonists, and antagonists) of the orexin receptors. In this study we investigated 27 1‐benzoylazulene derivatives, uncovering seven potentiators of the orexin response on OX1 and two weak dual orexin receptor agonists. For potentiators, replacement of the azulene scaffold by indole retained the activity of four out of six compounds. The structure–activity relationships for agonism and potentiation can be summarized into a bicyclic aromatic ring system substituted with two hydrogen‐bond acceptors (1‐position, benzoyl; 6‐position, carboxyl/ester) within 7–8 Å of each other; a third acceptor at the 3‐position is also well tolerated. The same pharmacophoric signature is found in the preferred conformations of the orexin receptor agonist Nag26 from molecular dynamics simulations. Subtle changes switch the activity between weak agonism and potentiation, suggesting overlapping binding sites.
Color image knowledge model construction based on ontology
Authors: Zhang Xinxin , Yang Minggang 
Published: March 2019

AbstractColor, as one of the most important visual features in a product system, can easily cause psychological and emotional resonances. Depending on the importance of user's emotional needs in the market and the complexity of a mining process, it can be reflected in the adjective description of color image. In this study, ontology combined with big data was used to mine the color image, a visual sense of user's psychological requirements. The results showed that the constructed color image ontology model could logically express the conceptual knowledge of color image. And this method solved problems that exist in current research on image mining and at the same time increased the accuracy of image information mining. Further examination of the color brand images was used to obtain the idea of “Stylish” and “Natural.” Finally, the acquisition of their physical form was named and surveyed to prove the feasibility of the research approach. This is a new attempt to apply ontology to the color image cognition process.
Boron Doped Carbon Dots with Unusually High Photoluminescence Quantum Yield for Ratiometric Intracellular pH Sensing
Authors: Pal Ayan , Ahmad Kafeel , Dutta Deepanjalee , Chattopadhyay Arun 
Published: March 2019

AbstractHerein we report that boron doping in carbon dots results in increased photoluminescence (PL) quantum yield, which could be used for ratiometric intracellular pH sensing in cancer cell lines. Using a mixture of citric acid monohydrate, thiourea, and boric acid, microwave‐assisted synthesis of boron doped blue emitting carbon dots (B‐Cdots) with an average size of 3.5±1.0 nm was achieved. For B‐Cdots, the maximum quantum yield (QY) was observed to be 25.8 % (11.1 % (w/w) H3BO3 input concentration), whereas, the same was calculated to be 16.9 % and 11.4 % for Cdots (synthesized from citric acid monohydrate and thiourea only) and P‐Cdots (phosphorus doped carbon dots; synthesized using citric acid monohydrate, thiourea and phosphoric acid) (11.1 % (w/w) H3PO4 input concentration), respectively. The observed luminescence efficiencies as obtained from steady state and time‐resolved photoluminescence measurements suggest an alternative emission mechanism due to boron/phosphorus doping in carbon dots. We furthermore demonstrated facile composite formation using B‐Cdots and another carbon dots with orange emission in presence of polyvinyl alcohol (PVA), resulting in white light emission (0.31, 0.32; λex 380 nm). The white light emitting composite enabled ratiometric pH sensing in the aqueous medium and showed favorable uptake properties by cancerous cells for intracellular pH sensing as well.
Emotional development in eating disorders: A qualitative metasynthesis
Authors: Henderson Ziporah B. , Fox John R.E. , Trayner Penny , Wittkowski Anja 
Published: March 2019

AbstractEmotions are considered to be an important feature in eating disorders. The present study aimed to conduct a systematic review and metasynthesis of qualitative studies, which considered the role of emotions in eating disorders in order to gain further insight on how these individuals experience various emotions and the strategies they use to manage them. Databases including Web of Science, PsychInfo, EMBASE, Medline, and the Cochrane library were searched for qualitative studies. The search identified 16 relevant studies. Meta‐ethnography was used to synthesize the data, which involved identifying the key findings and concepts of the studies and creating metaphors. The synthesis involved reciprocal translations and lines of argument approaches being applied to the present data. Results of the synthesis identified four second‐order themes and one third‐order theme relating to the emotional experiences of such individuals. The second‐order themes were (a) negative emotional environments, (b) interpersonal vulnerability, (c) the experience of negative emotions in social contexts, and (d) the management of emotions. The third‐order theme was the emotional self within a social environment. This is the first metasynthesis on emotions and eating disorders, and our synthesis highlights the important role that emotions play in the development and maintenance of eating disorders. Our model demonstrates how poor emotional development whilst growing up results in development of poor socioemotional bonds and the inability to handle negative emotions. The most significant finding of the review is that individuals use their eating disorder to manage negative emotions.
Hydrogen‐Driven Cofactor Regeneration for Stereoselective Whole‐Cell C=C Bond Reduction in Cupriavidus necator
Authors: Assil‐Companioni Leen , Schmidt Sandy , Heidinger Petra , Schwab Helmut , Kourist Robert 
Published: March 2019

AbstractThe coupling of recombinantly expressed oxidoreductases to endogenous hydrogenases for cofactor recycling permits the omission of organic cosubstrates as sacrificial electron donors in whole‐cell biotransformations. This increases atom efficiency and simplifies the reaction. A recombinant ene‐reductase was expressed in the hydrogen‐oxidizing proteobacterium Cupriavidus necator H16. In hydrogen‐driven biotransformations, whole cells catalyzed asymmetric C=C bond reduction of unsaturated cyclic ketones with stereoselectivities up to >99 % enantiomeric excess. The use of hydrogen as a substrate for growth and cofactor regeneration is particularly attractive because it represents a strategy for improving atom efficiency and reducing side product formation associated with the recycling of organic cofactors.
Organolithium‐Initiated Polymerization of Olefins in Deep Eutectic Solvents under Aerobic Conditions
Authors: Sánchez‐Condado Alba , Carriedo Gabino A. , Presa Soto Alejandro , Rodríguez‐Álvarez María J. , García‐Álvarez Joaquín , Hevia Eva 
Published: March 2019

AbstractDespite their ubiquitous presence in synthesis, the use of polar organolithium reagents under environmentally benign conditions constitutes one of the greatest challenges in sustainable chemistry. Their high reactivity imposes the use of severely restrictive protocols (e.g., moisture‐ and oxygen‐free, toxic organic solvents, inert atmospheres, low temperatures, etc.). Making inroads towards meeting this challenge, a new air‐ and moisture‐compatible organolithium‐mediated methodology for the anionic polymerization of different olefins (e.g., styrenes and vinylpyridines) was established by pioneering the use of deep eutectic solvents (DESs) as an eco‐friendly reaction medium in this type of transformation. Fine‐tuning of the conditions (sonication of the reaction mixture at 40 °C in the absence of protecting atmosphere) along with careful choice of components of the DES [choline chloride (ChCl) and glycerol (Gly) in a 1:2 ratio] furnished the desired organic polymers (homopolymers and random copolymers) in excellent yields (up to 90 %) and low polydispersities (IPD 1.1–1.3). Remarkably, the in situ‐formed polystyril lithium intermediates exhibited a great resistance to hydrolysis in the eutectic mixture 1ChCl/2Gly (up to 1.5 h), hinting at an unexpected high stability of these otherwise highly reactive organolithium species in these unconventional reaction media. This unique stability can be exploited to create well defined block‐copolymers.
Prenatal and perinatal risk factors for eating disorders in women: A population cohort study
Authors: Watson Hunna J. , Diemer Elizabeth W. , Zerwas Stephanie , Gustavson Kristin , Knudsen Gun Peggy , Torgersen Leila , Reichborn‐Kjennerud Ted , Bulik Cynthia M. 
Published: March 2019

AbstractObjectiveThe fetal programming model hypothesizes that developmental programming in utero and in early life induces adaptations that predetermine the adult phenotype. This study investigated whether prenatal/perinatal complications are associated with lifetime eating disorders in women.MethodParticipants included 46,373 adult women enrolled in the Norwegian Mother and Child Cohort Study (den norskeMor &barn‐undersøkelsen [MoBa]). MoBa mothers and their mothers (MoBa grandmothers) were the focus of the current study. MoBa mothers with lifetime eating disorders were compared to a referent group.ResultsMoBa mothers who weighed more at birth (birth weight, adjusted odds ratio [OR] = 1.14; 95% confidence interval [CI]: 1.10–1.19) or were born large‐for‐gestational‐age (adjusted OR = 1.39; 95% CI: 1.27–1.52) were more likely to develop binge‐eating disorder in later life. MoBa mothers who weighed less at birth were more likely to develop anorexia nervosa (birth weight, adjusted OR = 0.88; 95% CI: 0.81–0.95). Bulimia nervosa and purging disorder (PD) were not significantly predicted by the prenatal and perinatal factors examined.DiscussionResults of this study, which include the first known investigation of prenatal and perinatal factors in binge‐eating disorder and PD, suggest that fetal programming may be relevant to the development of anorexia nervosa and binge‐eating disorder. Future genetically informative research is needed to help disentangle whether these associations are a function of genetic influences or a true environmental fetal programming effect.
Dissimilarity of individual microsatellite profiles under different mutation models: Empirical approach
Authors: Kosman Evsey , Jokela Jukka 
Published: March 2019

AbstractMicrosatellites (simple sequence repeats, SSRs) still remain popular molecular markers for studying neutral genetic variation. Two alternative models outline how new microsatellite alleles evolve. Infinite alleles model (IAM) assumes that all possible alleles are equally likely to result from a mutation, while stepwise mutation model (SMM) describes microsatellite evolution as stepwise adding or subtracting single repeat units. Genetic relationships between individuals can be analyzed in higher precision when assuming the SMM scenario with allele size differences as a proxy of genetic distance. If population structure is not predetermined in advance, an empirical data analysis usually includes (a) estimating proximity between individual SSR profiles with a selected dissimilarity measure and (b) determining putative genetic structure of a given set of individuals using methods of clustering and/or ordination for the obtained dissimilarity matrix. We developed new dissimilarity indices between SSR profiles of haploid, diploid, or polyploid organisms assuming different mutation models and compared the performance of these indices for determining genetic structure with population data and with simulations. More specifically, we compared SMM with a constant or variable mutation rate at different SSR loci to IAM using data from natural populations of a freshwater bryozoan Cristatella mucedo (diploid), wheat leaf rust Puccinia triticina (dikaryon), and wheat powdery mildew Blumeria graminis (monokaryon). We show that inferences about population genetic structure are sensitive to the assumed mutation model. With simulations, we found that Bruvo's distance performs generally poorly, while the new metrics are capturing the differences in the genetic structure of the populations.
Predatory lizards perceive plant‐derived volatile odorants
Authors: Goldberg Jay K. , Pintel Genevieve , Weiss Stacey L. , Martins Emília P. 
Published: March 2019

AbstractMany lizards are olfactory foragers and prey upon herbivorous arthropods, yet their responses to common herbivore‐associated plant volatiles remain unknown. As such, their role in mediating plant indirect defenses also remains largely obscured. In this paper, we use a cotton‐swab odor presentation assay to ask whether lizards respond to two arthropod‐associated plant‐derived volatile compounds: 2‐(E)‐hexenal and hexanoic acid. We studied the response of two lizard species, Sceloporus virgatusand Aspidoscelis exsanguis, because they differ substantially in their foraging behavior. We found that the actively foraging A. exsanguisresponded strongly to hexanoic acid, whereas the ambush foraging S. virgatus responded to 2‐(E)‐hexenal—an herbivore‐associated plant volatile involved in indirect defense against herbivores. These findings indicate that S. virgatus may contribute to plant indirect defense and that a species' response to specific odorants is linked with foraging mode. Future studies can elucidate how lizards use various compounds to locate prey and how these responses impact plant‐herbivore interactions.
Deletion of Galectin‐3 attenuates acute pancreatitis in mice by affecting activation of innate inflammatory cells
Authors: Stojanovic Bojan , Jovanovic Ivan , Stojanovic Bojana S. , Stojanovic Milica Dimitrijevic , Gajovic Nevena , Radosavljevic Gordana , Pantic Jelena , Arsenijevic Nebojsa , Lukic Miodrag L. 
Published: March 2019

ABSTRACTAcute pancreatitis is characterized by autodigestion of pancreatic cells followed by acute inflammation leading to pathology and death. In experimental acute pancreatitis, pancreatic acinar cells and infiltrating macrophages express Galectin‐3 but its role in pathology of this disease is unknown. Therefore, we studied its role using Galectin‐3 deficient mice. Deletion of Galectin‐3 prolonged the survival of mice, led to attenuation of histopathology, and decreased infiltration of mononuclear cells and neutrophils that express TLR‐4, in particular, pro‐inflammatory N1 neutrophils. Galectin‐3 and TLR‐4 are also colocalized on infiltrating cells. Lack of Galectin‐3 reduced expression of pro‐inflammatory TNF‐α and IL‐1β in F4/80+CD11c‐ and CD11c+F4/80− cells. Thus, deletion of Galectin‐3 ameliorates acute pancreatitis by attenuating early influx of neutrophils and inflammatory mononuclear cells of innate immunity. These findings provide the basis to consider Galectin‐3 as a therapeutic target in acute pancreatitis.
Experimental study on heat release rate measurement in tunnel fires
Authors: Kang Na , Qin Yueping , Han Xin , Cong Beihua 
Published: March 2019

SummaryKnowledge about the heat release rate (HRR) is essential for studying tunnel fires. The standard method in ISO 9705 is widely applied to calculate the HRR of combustion by measuring the consumption of oxygen in a fire. However, the studies of HRR measurement in full‐scale tunnel fires are rare because of the complication and costs of large experiments. This paper presents a system based on the principle of oxygen consumption calorimetry for the measurement of HRR and total heat release (THR) of full‐scale fires in tunnels. A total of 22 fire experiments are performed in a large‐scale ventilated testing metro tunnel with dimension of 100.0 m × 5.5 m × 5.5 m to validate the reliability and effectiveness of this system. Firstly, four oil spray fire tests are conducted with nozzle flow of 106 L/h at (1 ± 0.1) MW HRR to calibrate the instrumentation. Then, 18 full‐scale fire tests using square diesel pools at five sizes (0.5, 1.0, 2.5, and 5.0 m2) and wood cribs as fire sources are carried out for the measurement of HRR and THR. Results provided by the comparison between the measured HRR and THR values of the fire tests and the theoretically calculated ones show that our system works effectively in the HRR measurement of full‐scale fires in tunnels.