bluuebunny/crossref_metadata_2025_split huggingface dataset:
Synthesis of Indoles through Domino Reactions of 2‐Fluorotoluenes and Nitriles
Authors: Mao Jianyou , Wang Zhiting , Xu Xinyu , Liu Guoqing , Jiang Runsheng , Guan Haixing , Zheng Zhipeng , Walsh Patrick J. 
Published: May 2019

AbstractIndoles are essential heterocycles in medicinal chemistry, and therefore, novel and efficient approaches to their synthesis are in high demand. Among indoles, 2‐aryl indoles have been described as privileged scaffolds. Advanced herein is a straightforward, practical, and transition‐metal‐free assembly of 2‐aryl indoles. Simply combining readily available 2‐fluorotoluenes, nitriles, LiN(SiMe3)2, and CsF enables the generation of a diverse array of indoles (38 examples, 48–92 % yield). A range of substituents can be introduced into each position of the indole backbone (C4 to C7, and aryl groups at C2), providing handles for further elaboration.
Space‐Confined Seeded Growth of Cu Nanorods with Strong Surface Plasmon Resonance for Photothermal Actuation
Authors: Chen Jinxing , Feng Ji , Yang Fan , Aleisa Rashed , Zhang Qiao , Yin Yadong 
Published: May 2019

AbstractHerein, we show that copper nanostructures, if made anisotropic, can exhibit strong surface plasmon resonance comparable to that of gold and silver counterparts in the near‐infrared spectrum. Further, we demonstrate that a robust confined seeded growth strategy allows the production of high‐quality samples with excellent control over their size, morphology, and plasmon resonance frequency. As an example, copper nanorods (CuNRs) are successfully grown in a limited space of preformed rod‐shaped polymer nanocapsules, thereby avoiding the complex nucleation kinetics involved in the conventional synthesis. The method is unique in that it enables the flexible control and fine‐tuning of the aspect ratio and the plasmonic resonance. We also show the high efficiency and stability of the as‐synthesized CuNRs in photothermal conversion and demonstrate their incorporation into nanocomposite polymer films that can be used as active components for constructing light‐responsive actuators and microrobots.
Spontaneous trans‐Selective Transfer Hydrogenation of Apolar Boron–Boron Double Bonds
Authors: Dömling Michael , Arrowsmith Merle , Schmidt Uwe , Werner Luis , Castro Abril C. , Jiménez‐Halla J. Oscar C. , Bertermann Rüdiger , Müssig Jonas , Prieschl Dominic , Braunschweig Holger 
Published: May 2019

AbstractThe transfer hydrogenation of N‐heterocyclic carbene (NHC)‐supported diborenes with dimethylamine borane proceeds with high selectivity for the trans‐1,2‐dihydrodiboranes. DFT calculations, supported by kinetic studies and deuteration experiments, suggest a stepwise proton‐first‐hydride‐second reaction mechanism via an intermediate μ‐hydrodiboronium dimethylaminoborate ion pair.
Structural investigation of selective binding dynamics for the pheromone‐binding protein 1 of the grapevine moth, Lobesia botrana
Authors: Venthur Herbert , Machuca Juan , Godoy Ricardo , Palma‐Millanao Rubén , Zhou Jing‐Jiang , Larama Giovanni , Bardehle Leonardo , Quiroz Andrés , Ceballos Ricardo , Mutis Ana 
Published: May 2019

AbstractThe European grapevine moth, Lobesia botrana (Denis & Schiffermüller), is a serious pest in vineyards in North and South America. Mating disruption techniques have been used to control and monitor L. botrana on the basis of its sexual communication. This needs a well‐tuned olfactory system, in which it is believed that pheromone‐binding proteins (PBPs) are key players that transport pheromones in the antennae of moths. In this study, the selectivity of a PBP, named as LbotPBP1, was tested by fluorescence binding assays against 11 sex pheromone components and 6 host plant volatiles. In addition, its binding mechanism was predicted on the basis of structural analyses by molecular docking and complex and steered molecular dynamics (SMD). Our results indicate that LbotPBP1 binds selectively to sex pheromone components over certain host plant volatiles, according to both in vitro and in silico tests. Thus, chain length (14 carbon atoms) and functional groups (i.e., alcohol and ester) appear to be key features for stable binding. Likewise, residues such as Phe12, Phe36, and Phe118 could participate in unspecific binding processes, whilst Ser9, Ser56, and Trp114 could participate in the specific recognition and stabilization of sex pheromones instead of host plant volatiles. Moreover, our SMD approach supported 11‐dodecenyl acetate as the best ligand for LbotPBP1. Overall, the dynamics simulations, contact frequency analysis and SMD shed light on the binding mechanism of LbotPBP1 and could overcome the imprecision of molecular docking, supporting the in vitro binding assays. Finally, the role of LbotPBP1 in the chemical ecology of L. botrana is discussed.
Preprocedural P2Y12 inhibition and decrease in platelet count following transcatheter aortic valve replacement
Authors: Ibrahim Homam , Vapheas Eleonora , Shah Binita , AlKhalil Ahmad , Querijero Michael , Jilaihawi Hasan , Neuburger Peter , Staniloae Cezar , Williams Mathew R. 
Published: May 2019

AbstractBackgroundThrombocytopenia after transcatheter aortic valve replacement (TAVR) is associated with adverse clinical outcomes. Whether preprocedural P2Y12 inhibition prevents postprocedural thrombocytopenia is uncertain.MethodsThis retrospective analysis identified consecutive patients (n = 266) undergoing TAVR between November 2016 and July 2017. Preprocedure clopidogrel load ≥300 mg or maintenance P2Y12 inhibitor therapy defined preprocedural P2Y12 inhibition. Patients who did not consent for the registry (n = 8), with baseline severe thrombocytopenia (<90 × 103 platelets/μL; n = 14), or without baseline platelet count (n = 4) were excluded. The primary outcome was proportion of patients who developed >20% decrease in platelet count from baseline to day 1 post‐TAVR.ResultsPatients with (n = 134) versus without (n = 106) preprocedural P2Y12 inhibition had no differences in platelet count at baseline. Patients with preprocedural P2Y12 inhibition had a significantly lower proportion of the primary outcome (34.3% vs. 57.5%, p = .001) and a lower absolute decrease in platelet count (32.8 × 103 vs. 45.8 × 103 platelet/μL, p = .01). Of patients without baseline thrombocytopenia (n = 198), a numerically lower rate of patients with versus without preprocedural P2Y12 inhibition developed thrombocytopenia on day 1 post‐TAVR (25.5% vs. 36.4%, p = .1).ConclusionPatients who received preprocedural P2Y12 inhibition prior to TAVR were less likely to demonstrate a decrease in platelet count after TAVR. Prospective studies to further understand the clinical implication of these findings are warranted.
Tuning the Microenvironment of Gold Nanoparticles Encapsulated within MIL‐101(Cr) for the Selective Oxidation of Alcohols with O2: Influence of the Amino Terephthalate Linker
Authors: Santiago‐Portillo Andrea , Cabrero‐Antonino María , Álvaro Mercedes , Navalón Sergio , García Hermenegildo 
Published: May 2019

AbstractThis manuscript reports a comparative study of the catalytic performance of gold nanoparticles (NPs) encapsulated within MIL‐101(Cr) with or without amino groups in the terephthalate linker. The purpose is to show how the amino groups can influence the microenvironment and catalytic stability of incorporated gold nanoparticles. The first influence of the presence of this substituent is the smaller particle size of Au NPs hosted in MIL‐101(Cr)‐NH2 (2.45±0.19 nm) compared with the parent MIL‐101(Cr)‐H (3.02±0.39 nm). Both materials are highly active to promote the aerobic alcohol oxidation and exhibit a wide substrate scope. Although both catalysts can achieve turnover numbers as high as 106 for the solvent‐free aerobic oxidation of benzyl alcohol, Au@MIL‐101(Cr)‐NH2 exhibits higher turnover frequency values (12 000 h−1) than Au@MIL‐101(Cr)‐H (6800 h−1). Au@MIL‐101(Cr)‐NH2 also exhibits higher catalytic stability, being recyclable for 20 times with coincident temporal conversion profiles, in comparison with some decay observed in the parent Au@MIL‐101(Cr)‐H. Characterization by transmission electron microscopy of the 20‐times used samples shows a very minor particle size increase in the case of Au@MIL‐101(Cr)‐NH2 (2.97±0.27 nm) in comparison with the Au@MIL‐101(Cr)‐H analog (5.32±0.72 nm). The data presented show the potential of better control of the microenvironment to improve the performance of encapsulated Au nanoparticles.
Concise Construction of the ACDE Ring System of Calyciphylline A Type Alkaloids by a [5+2] Cycloaddition
Authors: Nakamura Hugh , Kawakami Manami , Tsukano Chihiro , Takemoto Yoshiji 
Published: May 2019

AbstractA concise route for construction of the ACDE ring skeleton in calyciphylline A type alkaloids was developed using an intramolecular [5+2] cycloaddition reaction of an oxidopyrylium species bearing a tetrasubstituted olefin. Key to the success of this reaction was the combination of acid and base, which accelerated the construction of this skeleton containing a spiro ring and vicinal quaternary carbon centers. The resultant tricyclic ADE ring compound was converted to an ACDE ring model through C−H oxidation and an aza‐Wittig reaction.
A high‐performance FPGA‐based BWA‐MEM DNA sequence alignment
Authors: Pham‐Quoc Cuong , Kieu‐Do Binh , Thinh Tran Ngoc 
Published: May 2019

SummaryOver the last decades, Bioinformatics has been being in its honeymoon phase with more and more new algorithms as well as their improvements proposed. In Bioinformatics, the sequence alignment step is considered as an integral part that directly contributes to the DNA, RNA, or protein identifications. Despite the undeniable enhancements from the provided algorithms and computing architectures in the recent years, it is still far more to state that sequence alignment has already achieved the ideal performance. In this work, we focus on one of the most perfect justifiable steps in a state‐of‐the‐art DNA/RNA alignment algorithm, the seed extension step in the BWA‐MEM algorithm. We propose a high‐speed and less power consumption FPGA‐based IP core that is designed in a pipeline model under various FPGA technologies. Our core is able to operate at more than 200 MHz in almost all FPGA architectures and even up to 529 MHz on a Xilinx Virtex 6 FPGA device. The core can provide speed‐ups by up to 350× when compared with an Intel Core i5 general purpose processor.
Quantitative Assessment of B−B−B, B−Hb−B, and B−Ht Bonds: From BH3 to B12H122−
Authors: Sethio Daniel , Daku Latévi Max Lawson , Hagemann Hans , Kraka Elfi 
Published: May 2019

AbstractWe report the thermodynamic stabilities and the intrinsic strengths of three‐center‐two‐electron B−B−B and B−Hb−B bonds (
: bridging hydrogen), and two‐center‐two‐electron B−Ht bonds (
: terminal hydrogen) which can be served as a new, effective tool to determine the decisive role of the intermediates of hydrogenation/dehydrogenation reactions of borohydride. The calculated heats of formation were obtained with the G4 composite method and the intrinsic strengths of B−B−B, B−Hb−B, and B−Ht bonds were derived from local stretching force constants obtained at the B3LYP‐D2/cc‐pVTZ level of theory for 21 boron‐hydrogen compounds, including 19 intermediates. The Quantum Theory of Atoms in Molecules (QTAIM) was used to deepen the inside into the nature of B−B−B, B−Hb−B, and B−Ht bonds. We found that all of the experimentally identified intermediates hindering the reversibility of the decomposition reactions are thermodynamically stable and possess strong B−B−B, B−Hb−B, and B−Ht bonds. This proves that thermodynamic data and intrinsic B−B−B, B−Hb−B, and B−Ht bond strengths form a new, effective tool to characterize new (potential) intermediates and to predict their role for the reversibility of the hydrogenation/dehydrogenation reactions.
A cross‐national comparison of transparency signaling in corporate social responsibility reporting: The United States, South Korea, and China cases
Authors: Rim Hyejoon , Kim Jisu , Dong Chuqing 
Published: May 2019

AbstractIn response to growing public scrutiny of ethical business practices, corporations have become actively engaged in reporting their social and environmental performances publicly. Drawing on the institutional theory to explain the growing diffusion of corporate social responsibility (CSR) reporting on a global, yet distinctively specific level of adoption, this study examines the level of transparency signaling in CSR reports in three countries: the United States, South Korea, and China. In addition, within each country, the study compares the level of transparency signaling between environmentally sensitive and nonsensitive industries. Using a computer‐aided content analysis program, DICTION 7.0, the study analyzed 181 CSR reports from 2014 to 2017. Results show that the three dimensions of transparency signaling—participation, substantial information, and accountability—in CSR reports varied across different countries. Firms in the United States and South Korea showed higher scores in the participation and accountability dimensions than China, whereas firms in China showed relatively high scores in the substantial information dimension. The theoretical and practical implications are discussed.
Are financial analysts eager postmen of bubble psychology? Evidence in the United Kingdom
Authors: Forbes William P. , Murphy Áine , O'Keeffe Cormac , Su Chen 
Published: May 2019

AbstractThis paper examines the investment value of financial analysts' advice (earnings forecasts and stock recommendations) to shareholders around two recent bubble periods in the United Kingdom: the dot‐com bubble period and the credit bubble period. We find that analysts' advice is valuable at the firm level, as reflected in their recommendations for high‐tech stocks before and after the dot‐com bubble burst. However, at the aggregate level, in neither bubble period do we uncover a stable relation between average stock returns and analysts' advice. The key to the lack of predictive power of analysts' advice does not seem to be their predictable nature, as the responsiveness of returns to such news, predicted or not, varies widely around the bubble periods studied.
An integrated mRNA‐lncRNA signature for relapse prediction in laryngeal cancer
Authors: Xiang Yuandi , Li Chunli , Liao Yong , Wu Juan 
Published: May 2019

AbstractPatients with laryngeal cancer with early relapse usually have a poor prognosis. In this study, we aimed to identify a multi‐gene signature to improve the relapse prediction in laryngeal cancer. One microarray data set GSE27020 (training set, N = 109) and one RNA‐sequencing data set (validation set, N = 85) were included into the analysis. In the training set, the microarray expression profile was re‐annotated into an mRNA‐long noncoding RNA (lncRNA) biphasic profile. Then, LASSO Cox regression model identified nine relapse‐related RNA (eight mRNA and one lncRNA), and a risk score was calculated for each sample according to the model coefficients. Patients with high‐risk showed poorer relapse‐free survival than patients with low risk (hazard ratios (HR): 6.189, 95% confidence interval (CI): 3.075‐12.460, P < 0.0001). The risk score demonstrated good accuracy in predicting the relapse (area under time‐dependent receiver‐operating characteristic (AUC): 0.859 at 1 year, 0.822 at 3 years, and 0.815 at 5 years). The results were validated in the validation set (HR: 3.762, 95% CI: 1.594‐8.877, P = 0.011; AUC: 0.770 at 1 year, 0.769 at 3 years, and 0.728 at 5 years). The multivariate analysis reached consistent results after adjustment by multiple confounders. When compared with a 27‐gene signature, a 2‐lncRNA signature, and Tumor‐Node‐Metastasis stage, the risk score also showed better performance (P < 0.05). In conclusion, we successfully developed a robust mRNA‐lncRNA signature that can accurately predict the relapse in laryngeal cancer.
Oxidative stability of virgin olive oil: evaluation and prediction with an adaptive neuro‐fuzzy inference system (ANFIS)
Authors: Arabameri Majid , Nazari Roshanak Rafiei , Abdolshahi Anna , Abdollahzadeh Mohammad , Mirzamohammadi Solmaz , Shariatifar Nabi , Barba Francisco J , Mousavi Khaneghah Amin 
Published: May 2019

AbstractBackgroundAn adaptive neuro‐fuzzy inference system (ANFIS) was employed to predict the oxidative stability of virgin olive oil (VOO) during storage as a function of time, storage temperature, total polyphenol, α‐tocopherol, fatty acid profile, ultraviolet (UV) extinction coefficient (K268), and diacylglycerols (DAGs).ResultsThe mean total quantities of polyphenols and DAGs were 1.1 and 1.9 times lower in VOOs stored at 25 °C than in the initial samples, and the mean total quantities of polyphenols and DAGs were 1.3 and 2.26 times lower in VOOs stored at 37 °C than in the initial samples, respectively. In a single sample, α‐tocopherol was reduced by between 0.52 and 0.91 times during storage, regardless of the storage temperature. The mean specific UV extinction coefficients (K268) for VOO stored at 25 and 37 °C were reported as 0.15 (ranging between 0.06–0.39) and 0.13 (ranging between 0.06–0.35), respectively. The ANFIS model created a multi‐dimensional correlation function, which used compositional variables and environmental conditions to assess the quality of VOO. The ANFIS model, with a generalized bell‐shaped membership function and a hybrid learning algorithm (R2 = 0.98; MSE = 0.0001), provided more precise predictions than other algorithms.ConclusionMinor constituents were found to be the most important factors influencing the preservation status and freshness of VOO during storage. Relative changes (increases and reductions) in DAGs were good indicators of oil oxidative stability. The observed effectiveness of ANFIS for modeling oxidative stability parameters confirmed its potential use as a supplemental tool in the predictive quality assessment of VOO. © 2019 Society of Chemical Industry
MicroRNA‐26a‐5p inhibits breast cancer cell growth by suppressing RNF6 expression
Authors: Huang Zi‐Ming , Ge Heng‐Fa , Yang Chen‐Chen , Cai Yong , Chen Zhen , Tian Wen‐Ze , Tao Jia‐Li 
Published: May 2019

AbstractMicroRNA‐26a‐5p (miR‐26a‐5p) has been reported to be involved in the tumorigenesis of several tumors, but its function in breast cancer is still unknown. In this study, miR‐26a‐5p was found significantly downregulated in both of the breast cancer tissues and cell lines, and low expression of miR‐26a‐5p predicted a poor prognosis for breast cancer patients. Overexpression of miR‐26a‐5p could significantly inhibit breast cancer cell growth. Further studies revealed that overexpression of miR‐26a‐5p downregulated the protein levels of Cyclin D1, CDK4, and CDK6, but upregulated the expression levels of p21, p27, and p53. In mechanism, miR‐26a‐5p targeted the 3′UTR of ring finger protein 6 (RNF6) mRNA and inhibited RNF6 expression in breast cancer cells. Moreover, overexpression of miR‐26a‐5p inhibited RNF6/ERα/Bcl‐xL axis in breast cancer cells. In contrast, inhibiting miR‐26a‐5p upregulated RNF6/ERα/Bcl‐xL axis. Further studies indicated that miR‐26a‐5p mediated RNF6/ERα/Bcl‐xL axis through regulating the stability of ERα protein. Collectively, downregulation of miR‐26a‐5p plays essential roles in breast cancer by mediating RNF6/ERα/Bcl‐xL axis, which might provide important implications for the therapeutics of breast cancer.
Phage therapy: Current status and perspectives
Authors: Górski Andrzej , Międzybrodzki Ryszard , Węgrzyn Grzegorz , Jończyk‐Matysiak Ewa , Borysowski Jan , Weber‐Dąbrowska Beata 
Published: May 2019

AbstractThe spread of antimicrobial resistant bacterial pathogens combined with the lack of new drug classes in the antibiotic pipeline causes a resurgence of the use of bacterial viruses (phages) to treat bacterial infections (phage therapy [PT]). There has been a substantial increase in patients subjected to this experimental therapy and emergence of new PT centers in Europe and the United States paralleled by one clinical trial completed in accord with good medical practice (GMP) requirements and a few others underway. What is more, evidence has been accumulating to suggest that phages can also exert anti‐inflammatory and immunomodulatory action which opens new pathways for the development of novel targets for PT. Here we present the status quo of the PT, recent regulatory, and clinical developments as well as new perspectives for its wider application in clinical medicine.
QSPRs for Molecular Diffusion Coefficients in Polymeric Passive Samplers: A Comparison of Simple Molecular and Quantum‐mechanical Sigma‐moment Descriptors
Authors: Lampic Alina M. , Mackay Donald , Parnis J. Mark 
Published: May 2019

AbstractLinear quantitative structure‐property relationships (QSPRs) for the prediction of diffusion coefficients (log Dp) were developed for organic contaminants in two common passive sampler materials, polydimethylsiloxane (PDMS) and low‐density polyethylene (LDPE). Literature data was compiled for both PDMS and LDPE resulting in final data sets of 196 and 79 compounds, respectively. Data sets contained compounds with log Dp values that ranged over about 5 log units and 3 log units for PDMS and LDPE, respectively. The quality of log Dp prediction using either simple molecular descriptors or quantum‐chemical based COSMO‐RS sigma moment descriptors was compared for both materials. For PDMS, the sigma moment descriptor QSPR had the best predictivity with a correlation coefficient of R2=0.85 and root mean square error (RMSE) of 0.36 for log Dp. The molecular descriptor QSPR resulted in a correlation coefficient of R2=0.78 and RMSE of 0.45 for log Dp. For LDPE, the molecular descriptor QSPR had the best predictivity, with the final correlation coefficient of R2=0.86 and RMSE of 0.21 for log Dp. The sigma moment descriptor QSPR resulted in a correlation coefficient of R2=0.66 and RMSE of 0.33 for log Dp. The purely electronic structure‐based sigma moments are therefore shown to be a viable option for descriptors compared to the more commonly used molecular descriptors for organic contaminants in PDMS. The significance of the descriptors in each QSPR is discussed.
A consistent approach for fluid‐structure‐contact interaction based on a porous flow model for rough surface contact
Authors: Ager Christoph , Schott Benedikt , Vuong Anh‐Tu , Popp Alexander , Wall Wolfgang A. 
Published: May 2019

SummarySimulation approaches for fluid‐structure‐contact interaction, especially if requested to be consistent even down to the real contact scenarios, belong to the most challenging and still unsolved problems in computational mechanics. The main challenges are 2‐fold—one is to have a correct physical model for this scenario, and the other is to have a numerical method that is capable of working and being consistent down to a zero gap. Moreover, when analyzing such challenging setups of fluid‐structure interaction, which include contact of submersed solid components, it gets obvious that the influence of surface roughness effects is essential for a physical consistent modeling of such configurations. To capture this system behavior, we present a continuum mechanical model that is able to include the effects of the surface microstructure in a fluid‐structure‐contact interaction framework. An averaged representation for the mixture of fluid and solid on the rough surfaces, which is of major interest for the macroscopic response of such a system, is introduced therein. The inherent coupling of the macroscopic fluid flow and the flow inside the rough surfaces, the stress exchange of all contacting solid bodies involved, and the interaction between fluid and solid are included in the construction of the model. Although the physical model is not restricted to finite element–based methods, a numerical approach with its core based on the cut finite element method, enabling topological changes of the fluid domain to solve the presented model numerically, is introduced. Such a cut finite element method–based approach is able to deal with the numerical challenges mentioned above. Different test cases give a perspective toward the potential capabilities of the presented physical model and numerical approach.