bluuebunny/crossref_metadata_2025 huggingface dataset:
Benchmarking of cell type deconvolution pipelines for transcriptomics data
Authors: Avila Cobos Francisco , Alquicira-Hernandez José , Powell Joseph E. , Mestdagh Pieter , De Preter Katleen
Published: November 2020

Many computational methods have been developed to infer cell type proportions from bulk transcriptomics data. However, an evaluation of the impact of data transformation, pre-processing, marker selection, cell type composition and choice of methodology on the deconvolution results is still lacking. Using five single-cell RNA-sequencing (scRNA-seq) datasets, we generate pseudo-bulk mixtures to evaluate the combined impact of these factors. Both bulk deconvolution methodologies and those that use scRNA-seq data as reference perform best when applied to data in linear scale and the choice of normalization has a dramatic impact on some, but not all methods. Overall, methods that use scRNA-seq data have comparable performance to the best performing bulk methods whereas semi-supervised approaches show higher error values. Moreover, failure to include cell types in the reference that are present in a mixture leads to substantially worse results, regardless of the previous choices. Altogether, we evaluate the combined impact of factors affecting the deconvolution task across different datasets and propose general guidelines to maximize its performance.
The cascading origin of the 2018 Kīlauea eruption and implications for future forecasting
Authors: Patrick M. R. , Houghton B. F. , Anderson K. R. , Poland M. P. , Montgomery-Brown E. , Johanson I. , Thelen W. , Elias T.
Published: November 2020

The 2018 summit and flank eruption of Kīlauea Volcano was one of the largest volcanic events in Hawaiʻi in 200 years. Data suggest that a backup in the magma plumbing system at the long-lived Puʻu ʻŌʻō eruption site caused widespread pressurization in the volcano, driving magma into the lower flank. The eruption evolved, and its impact expanded, as a sequence of cascading events, allowing relatively minor changes at Puʻu ʻŌʻō to cause major destruction and historic changes across the volcano. Eruption forecasting is inherently challenging in cascading scenarios where magmatic systems may prime gradually and trigger on small events.
Methylamine-assisted growth of uniaxial-oriented perovskite thin films with millimeter-sized grains
Authors: Fan Haochen , Li Fengzhu , Wang Pengcheng , Gu Zhenkun , Huang Jin-Hua , Jiang Ke-Jian , Guan Bo , Yang Lian-Ming , Zhou Xueqin , Song YanLin
Published: November 2020

Defects from grain interiors and boundaries of perovskite films cause significant nonradiative recombination energy loss, and thus perovskite films with controlled crystallinity and large grains is critical for improvement of both photovoltaic performance and stability for perovskite-based solar cells. Here, a methylamine (MA0) gas-assisted crystallization method is developed for fabrication of methylammonium lead iodide (MAPbI3) perovskite films. In the process, the perovskite film is formed via controlled release of MA0 gas molecules from a liquid intermediate phase MAPbI3·xMA0. The resulting perovskite film comprises millimeter-sized grains with (110)-uniaxial crystallographic orientation, exhibiting much low trap density, long carrier lifetime, and excellent environmental stability. The corresponding perovskite solar cell exhibits a power conversion efficiency (PCE) of ~ 21.36%, which is among the highest reported for MAPbI3-based devices. This method provides important progress towards the fabrication of high-quality perovskite thin films for low-cost, highly efficient and stable perovskite solar cells.
From deterministic to fuzzy decision-making in artificial cells
Authors: Greiss Ferdinand , Daube Shirley S. , Noireaux Vincent , Bar-Ziv Roy
Published: November 2020

Building autonomous artificial cells capable of homeostasis requires regulatory networks to gather information and make decisions that take time and cost energy. Decisions based on few molecules may be inaccurate but are cheap and fast. Realizing decision-making with a few molecules in artificial cells has remained a challenge. Here, we show decision-making by a bistable gene network in artificial cells with constant protein turnover. Reducing the number of gene copies from 105 to about 10 per cell revealed a transition from deterministic and slow decision-making to a fuzzy and rapid regime dominated by small-number fluctuations. Gene regulation was observed at lower DNA and protein concentrations than necessary in equilibrium, suggesting rate enhancement by co-expressional localization. The high-copy regime was characterized by a sharp transition and hysteresis, whereas the low-copy limit showed strong fluctuations, state switching, and cellular individuality across the decision-making point. Our results demonstrate information processing with low-power consumption inside artificial cells.
Plasmodium translocon component EXP2 facilitates hepatocyte invasion
Authors: Mello-Vieira João , Enguita Francisco J. , de Koning-Ward Tania F. , Zuzarte-Luís Vanessa , Mota Maria M.
Published: November 2020

Plasmodium parasites possess a translocon that exports parasite proteins into the infected erythrocyte. Although the translocon components are also expressed during the mosquito and liver stage of infection, their function remains unexplored. Here, using a combination of genetic and chemical assays, we show that the translocon component Exported Protein 2 (EXP2) is critical for invasion of hepatocytes. EXP2 is a pore-forming protein that is secreted from the sporozoite upon contact with the host cell milieu. EXP2-deficient sporozoites are impaired in invasion, which can be rescued by the exogenous administration of recombinant EXP2 and alpha-hemolysin (an S. aureus pore-forming protein), as well as by acid sphingomyelinase. The latter, together with the negative impact of chemical and genetic inhibition of acid sphingomyelinase on invasion, reveals that EXP2 pore-forming activity induces hepatocyte membrane repair, which plays a key role in parasite invasion. Overall, our findings establish a novel and critical function for EXP2 that leads to an active participation of the host cell in Plasmodium sporozoite invasion, challenging the current view of the establishment of liver stage infection.
Publisher Correction: Regulation of cellular sterol homeostasis by the oxygen responsive noncoding RNA lincNORS
Authors: Wu Xue , Niculite Cristina M. , Preda Mihai Bogdan , Rossi Annalisa , Tebaldi Toma , Butoi Elena , White Mattie K. , Tudoran Oana M. , Petrusca Daniela N. , Jannasch Amber S. , Bone William P. , Zong Xingyue , Fang Fang , Burlacu Alexandrina , Paulsen Michelle T. , Hancock Brad A. , Sandusky George E. , Mitra Sumegha , Fishel Melissa L. , Buechlein Aaron , Ivan Cristina , Oikonomopoulos Spyros , Gorospe Myriam , Mosley Amber , Radovich Milan , Davé Utpal P. , Ragoussis Jiannis , Nephew Kenneth P. , Mari Bernard , McIntyre Alan , Konig Heiko , Ljungman Mats , Cousminer Diana L. , Macchi Paolo , Ivan Mircea
Published: November 2020

An amendment to this paper has been published and can be accessed via a link at the top of the paper.
Anderson–Kitaev spin liquid
Authors: Yamada Masahiko G.
Published: November 2020

The bond-disordered Kitaev model attracts much attention due to the experimental relevance in α-RuCl3 and A3LiIr2O6 (A = H, D, Ag, etc.). Applying a magnetic field to break the time-reversal symmetry leads to a strong modulation in mass terms for Dirac cones. Because of the smallness of the flux gap of the Kitaev model, a small bond disorder can have large influence on itinerant Majorana fermions. The quantization of the thermal Hall conductivity κxy/T disappears by a quantum Hall transition induced by a small disorder, and κxy/T shows a rapid crossover into a state with a negligible Hall current. We call this immobile liquid state Anderson–Kitaev spin liquid (AKSL). Especially, the critical disorder strength δJc1 ~ 0.05 in the unit of the Kitaev interaction would have many implications for the stability of Kitaev spin liquids.
Application of physiologically based pharmacokinetic modeling for sertraline dosing recommendations in pregnancy
Authors: George Blessy , Lumen Annie , Nguyen Christine , Wesley Barbara , Wang Jian , Beitz Julie , Crentsil Victor
Published: November 2020

Pregnancy is a period of significant change that impacts physiological and metabolic status leading to alterations in the disposition of drugs. Uncertainty in drug dosing in pregnancy can lead to suboptimal therapy, which can contribute to disease exacerbation. A few studies show there are increased dosing requirements for antidepressants in late pregnancy; however, the quantitative data to guide dose adjustments are sparse. We aimed to develop a physiologically based pharmacokinetic (PBPK) model that allows gestational-age dependent prediction of sertraline dosing in pregnancy. A minimal physiological model with defined gut, liver, plasma, and lumped placental-fetal compartments was constructed using the ordinary differential equation solver package, ‘mrgsolve’, in R. We extracted data from the literature to parameterize the model, including sertraline physicochemical properties, in vitro metabolism studies, disposition in nonpregnant women, and physiological changes during pregnancy. The model predicted the pharmacokinetic parameters from a clinical study with eight subjects for the second trimester and six subjects for the third trimester. Based on the model, gestational-dependent changes in physiology and metabolism account for increased clearance of sertraline (up to 143% at 40 weeks gestational age), potentially leading to under-dosing of pregnant women when nonpregnancy doses are used. The PBPK model was converted to a prototype web-based interactive dosing tool to demonstrate how the output of a PBPK model may translate into optimal sertraline dosing in pregnancy. Quantitative prediction of drug exposure using PBPK modeling in pregnancy will support clinically appropriate dosing and increase the therapeutic benefit for pregnant women.
A comprehensive diagnostic approach combining phylogenetic disease bracketing and CT imaging reveals osteomyelitis in a Tyrannosaurus rex
Authors: Hamm C. A. , Hampe O. , Schwarz D. , Witzmann F. , Makovicky P. J. , Brochu C. A. , Reiter R. , Asbach P.
Published: November 2020

Traditional palaeontological techniques of disease characterisation are limited to the analysis of osseous fossils, requiring several lines of evidence to support diagnoses. This study presents a novel stepwise concept for comprehensive diagnosis of pathologies in fossils by computed tomography imaging for morphological assessment combined with likelihood estimation based on systematic phylogenetic disease bracketing. This approach was applied to characterise pathologies of the left fibula and fused caudal vertebrae of the non-avian dinosaur Tyrannosaurus rex. Initial morphological assessment narrowed the differential diagnosis to neoplasia or infection. Subsequent data review from phylogenetically closely related species at the clade level revealed neoplasia rates as low as 3.1% and 1.8%, while infectious-disease rates were 32.0% and 53.9% in extant dinosaurs (birds) and non-avian reptiles, respectively. Furthermore, the survey of literature revealed that within the phylogenetic disease bracket the oldest case of bone infection (osteomyelitis) was identified in the mandible of a 275-million-year-old captorhinid eureptile Labidosaurus. These findings demonstrate low probability of a neoplastic aetiology of the examined pathologies in the Tyrannosaurus rex and in turn, suggest that they correspond to multiple foci of osteomyelitis.
A cell-based bioluminescence assay reveals dose-dependent and contextual repression of AP-1-driven gene expression by BACH2
Authors: Vardaka Panagiota , Lozano Teresa , Bot Christopher , Ellery Jonathan , Whiteside Sarah K. , Imianowski Charlotte J. , Farrow Stuart , Walker Simon , Okkenhaug Hanneke , Yang Jie , Okkenhaug Klaus , Kuo Paula , Roychoudhuri Rahul
Published: November 2020

Whereas effector CD4+ and CD8+ T cells promote immune activation and can drive clearance of infections and cancer, CD4+ regulatory T (Treg) cells suppress their function, contributing to both immune homeostasis and cancer immunosuppression. The transcription factor BACH2 functions as a pervasive regulator of T cell differentiation, promoting development of CD4+ Treg cells and suppressing the effector functions of multiple effector T cell (Teff) lineages. Here, we report the development of a stable cell-based bioluminescence assay of the transcription factor activity of BACH2. Tetracycline-inducible BACH2 expression resulted in suppression of phorbol 12-myristate 13-acetate (PMA)/ionomycin-driven activation of a luciferase reporter containing BACH2/AP-1 target sequences from the mouse Ifng + 18k enhancer. BACH2 expression repressed the luciferase signal in a dose-dependent manner but this activity was abolished at high levels of AP-1 signalling, suggesting contextual regulation of AP-1 driven gene expression by BACH2. Finally, using the reporter assay developed, we find that the histone deacetylase 3 (HDAC3)-selective inhibitor, RGFP966, inhibits BACH2-mediated repression of signal-driven luciferase expression. In addition to enabling mechanistic studies, this cell-based reporter may enable identification of small molecule agonists or antagonists of BACH2 function for drug development.
Intestinal miRNAs regulated in response to dietary lipids
Authors: Gil-Zamorano Judit , Tomé-Carneiro João , Lopez de las Hazas María-Carmen , del Pozo-Acebo Lorena , Crespo M. Carmen , Gómez-Coronado Diego , Chapado Luis A. , Herrera Emilio , Latasa María-Jesús , Ruiz-Roso María Belén , Castro-Camarero Mónica , Briand Olivier , Dávalos Alberto
Published: November 2020

The role of miRNAs in intestinal lipid metabolism is poorly described. The small intestine is constantly exposed to high amounts of dietary lipids, and it is under conditions of stress that the functions of miRNAs become especially pronounced. Approaches consisting in either a chronic exposure to cholesterol and triglyceride rich diets (for several days or weeks) or an acute lipid challenge were employed in the search for intestinal miRNAs with a potential role in lipid metabolism regulation. According to our results, changes in miRNA expression in response to fat ingestion are dependent on factors such as time upon exposure, gender and small intestine section. Classic and recent intestinal in vitro models (i.e. differentiated Caco-2 cells and murine organoids) partially mirror miRNA modulation in response to lipid challenges in vivo. Moreover, intestinal miRNAs might play a role in triglyceride absorption and produce changes in lipid accumulation in intestinal tissues as seen in a generated intestinal Dicer1-deletion murine model. Overall, despite some variability between the different experimental cohorts and in vitro models, results show that some miRNAs analysed here are modulated in response to dietary lipids, hence likely to participate in the regulation of lipid metabolism, and call for further research.
Demystifying the catalytic pathway of Mycobacterium tuberculosis isocitrate lyase
Authors: Ibeji Collins U. , Salleh Nor Amirah Mohd , Sum Jia Siang , Ch’ng Angela Chiew Wen , Lim Theam Soon , Choong Yee Siew
Published: November 2020

Pulmonary tuberculosis, caused by Mycobacterium tuberculosis, is one of the most persistent diseases leading to death in humans. As one of the key targets during the latent/dormant stage of M. tuberculosis, isocitrate lyase (ICL) has been a subject of interest for new tuberculosis therapeutics. In this work, the cleavage of the isocitrate by M. tuberculosis ICL was studied using quantum mechanics/molecular mechanics method at M06-2X/6-31+G(d,p): AMBER level of theory. The electronic embedding approach was applied to provide a better depiction of electrostatic interactions between MM and QM regions. Two possible pathways (pathway I that involves Asp108 and pathway II that involves Glu182) that could lead to the metabolism of isocitrate was studied in this study. The results suggested that the core residues involved in isocitrate catalytic cleavage mechanism are Asp108, Cys191 and Arg228. A water molecule bonded to Mg2+ acts as the catalytic base for the deprotonation of isocitrate C(2)–OH group, while Cys191 acts as the catalytic acid. Our observation suggests that the shuttle proton from isocitrate hydroxyl group C(2) atom is favourably transferred to Asp108 instead of Glu182 with a lower activation energy of 6.2 kcal/mol. Natural bond analysis also demonstrated that pathway I involving the transfer of proton to Asp108 has a higher intermolecular interaction and charge transfer that were associated with higher stabilization energy. The QM/MM transition state stepwise catalytic mechanism of ICL agrees with the in vitro enzymatic assay whereby Asp108Ala and Cys191Ser ICL mutants lost their isocitrate cleavage activities.
Polypharmacy, hospitalization, and mortality risk: a nationwide cohort study
Authors: Chang Tae Ik , Park Haeyong , Kim Dong Wook , Jeon Eun Kyung , Rhee Connie M. , Kalantar-Zadeh Kamyar , Kang Ea Wha , Kang Shin-Wook , Han Seung Hyeok
Published: November 2020

Polypharmacy is a growing and major public health issue, particularly in the geriatric population. This study aimed to examine the association between polypharmacy and the risk of hospitalization and mortality. We included 3,007,620 elderly individuals aged ≥ 65 years who had at least one routinely-prescribed medication but had no prior hospitalization within a year. The primary exposures of interest were number of daily prescribed medications (1–2, 3–4, 5–6, 7–8, 9–10, and ≥ 11) and presence of polypharmacy (≥ 5 prescription drugs per day). The corresponding comparators were the lowest number of medications (1–2) and absence of polypharmacy. The study outcomes were hospitalization and all-cause death. The median age of participants was 72 years and 39.5% were men. Approximately, 46.6% of participants experienced polypharmacy. Over a median follow-up of 5.0 years, 2,028,062 (67.4%) hospitalizations and 459,076 (15.3%) all-cause deaths were observed. An incrementally higher number of daily prescribed medications was found to be associated with increasingly higher risk for hospitalization and mortality. These associations were consistent across subgroups of age, sex, residential area, and comorbidities. Furthermore, polypharmacy was associated with greater risk of hospitalization and death: adjusted HRs (95% CIs) were 1.18 (1.18–1.19) and 1.25 (1.24–1.25) in the overall and 1.16 (1.16–1.17) and 1.25 (1.24–1.25) in the matched cohorts, respectively. Hence, polypharmacy was associated with a higher risk of hospitalization and all-cause death among elderly individuals.
Thermodynamic analysis of cooperative ligand binding by the ATP-binding DNA aptamer indicates a population-shift binding mechanism
Authors: Slavkovic Sladjana , Zhu Yanrui , Churcher Zachary R. , Shoara Aron A. , Johnson Anne E. , Johnson Philip E.
Published: November 2020

The ATP-binding DNA aptamer is often used as a model system for developing new aptamer-based biosensor methods. This aptamer follows a structure-switching binding mechanism and is unusual in that it binds two copies of its ligand. We have used isothermal titration calorimetry methods to study the binding of ATP, ADP, AMP and adenosine to the ATP-binding aptamer. Using both individual and global fitting methods, we show that this aptamer follows a positive cooperative binding mechanism. We have determined the binding affinity and thermodynamics for both ligand-binding sites. By separating the ligand-binding sites by an additional four base pairs, we engineered a variant of this aptamer that binds two adenosine ligands in an independent manner. Together with NMR and thermal stability experiments, these data indicate that the ATP-binding DNA aptamer follows a population-shift binding mechanism that is the source of the positive binding cooperativity by the aptamer.
Contaminating DNA in human saliva alters the detection of variants from whole genome sequencing
Authors: Samson C. A. , Whitford W. , Snell R. G. , Jacobsen J. C. , Lehnert K.
Published: November 2020

Cells obtained from human saliva are commonly used as an alternative DNA source when blood is difficult or less convenient to collect. Although DNA extracted from saliva is considered to be of comparable quality to that derived from blood, recent studies have shown that non-human contaminating DNA derived from saliva can confound whole genome sequencing results. The most concerning complication is that non-human reads align to the human reference genome using standard methodology, which can critically affect the resulting variant genotypes identified in a genome. We identified clusters of anomalous variants in saliva DNA derived reads which aligned in an atypical manner. These reads had only short regions of identity to the human reference sequence, flanked by soft clipped sequence. Sequence comparisons of atypically aligning reads from eight human saliva-derived samples to RefSeq genomes revealed the majority to be of bacterial origin (63.46%). To partition the non-human reads during the alignment step, a decoy of the most prevalent bacterial genome sequences was designed and utilised. This reduced the number of atypically aligning reads when trialled on the eight saliva-derived samples by 44% and most importantly prevented the associated anomalous genotype calls. Saliva derived DNA is often contaminated by DNA from other species. This can lead to non-human reads aligning to the human reference genome using current alignment best-practices, impacting variant identification. This problem can be diminished by using a bacterial decoy in the alignment process.
Subtilase cytotoxin induces a novel form of Lipocalin 2, which promotes Shiga-toxigenic Escherichia coli survival
Authors: Yahiro Kinnosuke , Ogura Kohei , Goto Yoshiyuki , Iyoda Sunao , Kobayashi Tatsuya , Takeuchi Hiroki , Ohnishi Makoto , Moss Joel
Published: November 2020

Shiga-toxigenic Escherichia coli (STEC) infection causes severe bloody diarrhea, renal failure, and hemolytic uremic syndrome. Recent studies showed global increases in Locus for Enterocyte Effacement (LEE)-negative STEC infection. Some LEE-negative STEC produce Subtilase cytotoxin (SubAB), which cleaves endoplasmic reticulum (ER) chaperone protein BiP, inducing ER stress and apoptotic cell death. In this study, we report that SubAB induces expression of a novel form of Lipocalin-2 (LCN2), and describe its biological activity and effects on apoptotic cell death. SubAB induced expression of a novel LCN2, which was regulated by PRKR-like endoplasmic reticulum kinase via the C/EBP homologous protein pathway. SubAB-induced novel-sized LCN2 was not secreted into the culture supernatant. Increased intracellular iron level by addition of holo-transferrin or FeCl3 suppressed SubAB-induced PARP cleavage. Normal-sized FLAG-tagged LCN2 suppressed STEC growth, but this effect was not seen in the presence of SubAB- or tunicamycin-induced unglycosylated FLAG-tagged LCN2. Our study demonstrates that SubAB-induced novel-sized LCN2 does not have anti-STEC activity, suggesting that SubAB plays a crucial role in the survival of LEE-negative STEC as well as inducing apoptosis of the host cells.
Measurement of bunch length and temporal distribution using accelerating radio frequency cavity in low-emittance injector
Authors: Hwang Ji-Gwang , Miyajima Tsukasa , Honda Yosuke , Kim Eun-San
Published: November 2020

We demonstrate an experimental methodology for measuring the temporal distribution of pico-second level electron bunch with low energy using radial electric and azimuthal magnetic fields of an accelerating ($$\hbox {TM}_{01}$$TM01mode) radio frequency (RF) cavity that is used for accelerating electron beams in a linear accelerator. In this new technique, an accelerating RF cavity provides a phase-dependent transverse kick to the electrons, resulting in the linear coupling of the trajectory angle with the longitudinal position inside the bunch. This method does not require additional devices on the beamline since it uses an existing accelerating cavity for the projection of the temporal distribution to the transverse direction. We present the theoretical basis of the proposed method and validate it experimentally in the compact-energy recovery linac accelerator at KEK. Measurements were demonstrated using a 2-cell superconducting booster cavity with a peak on-axis accelerating field ($$E_0$$E0) of 7.21 MV/m.
Effect of the similarity of gut microbiota composition between donor and recipient on graft function after living donor kidney transplantation
Authors: Kim Ji Eun , Kim Hyo-Eun , Cho Hyunjeong , Park Ji In , Kwak Min-Jung , Kim Byung-Yong , Yang Seung Hee , Lee Jung Pyo , Kim Dong Ki , Joo Kwon Wook , Kim Yon Su , Kim Bong-Soo , Lee Hajeong
Published: November 2020

Graft outcomes of unrelated donor kidney transplant are comparable with those of related donor kidney transplant despite their genetic distance. This study aimed to identify whether the similarity of donor–recipient gut microbiota composition affects early transplant outcomes. Stool samples from 67 pairs of kidney transplant recipients and donors were collected. Gut microbiota differences between donors and recipients were determined using weighted UniFrac distance. Among the donor–recipient pairs, 30 (44.8%) pairs were related, while 37 (55.2%) were unrelated. The unrelated pairs, especially spousal pairs, had similar microbial composition, and they more frequently shared their meals than related pairs did. The weighted UniFrac distance showed an inverse correlation with the 6-month allograft function (p = 0.034); the correlation was significant in the unrelated pairs (p = 0.003). In the unrelated pairs, the microbial distance showed an excellent accuracy in predicting the estimated glomerular filtration rate of < 60 mL/min/1.73 m2 at 6-months post-transplantation and was better than human leukocyte antigen incompatibility and rejection. The incidence of infection within 6 months post-transplantation increased in the recipients having dissimilar microbiota with donors compared to the other recipients. Thus, pre-transplantation microbial similarity in unrelated donors and recipients may be associated with 6-month allograft function.
Ni-Doped ZrO2 nanoparticles decorated MW-CNT nanocomposite for the highly sensitive electrochemical detection of 5-amino salicylic acid
Authors: Nataraj Nandini , Krishnan Siva Kumar , Chen Tse-Wei , Chen Shen-Ming , Lou Bih-Show
Published: November 2020

Ni-ZrO2/MWCNT/GCE for highly sensitive electrochemical detection of 5-ASA in biofluids.
Reversible photo-regulation on the folding/unfolding of telomere G-quadruplexes with solid-state nanopores
Authors: Tang Jing , Wu Ji , Zhu Rui , Wang Zhong , Zhao Chuanqi , Tang Peng , Xie Wanyi , Wang Deqiang , Liang Liyuan
Published: November 2020

Reversible photo-regulation on the folding/unfolding of the telomere G4 by SSN.
Ambipolar pentacyclic diamides with interesting electrochemical and optoelectronic properties
Authors: Marques Carolina S. , Cruz Hugo , Lawrence Simon E. , Gago Sandra , Prates Ramalho João P. , Morgado Jorge , Branco Luís C. , Burke Anthony J.
Published: November 2020

We report on the application of novel small-molecule highly crystalline pentacyclic diamides possessing significant OTFT and OLED potential.
Selenium-containing heterodimeric crown ether acting as an unconventional multi-responsive amphiphile in water
Authors: Shang Jie , Li Shuangran , Pan Tiezheng , Li Bo , Zhang Qian , Lv Ping , Cui Zhiliyu , Ge Yan , Qi Zhenhui
Published: November 2020

This heterodimeric crown amphiphile can intrinsically form micelles in water and the assembly can be responsive to diverse chemical effectors.
Diels–Alder reaction of tetraarylcyclopentadienones with benzo[b]thiophene S,S-dioxides: an unprecedented de-oxygenation vs. sulfur dioxide extrusion
Authors: Manikandan Palani , Karunakaran Jayachandran , Varathan Elumalai , Schreckenbach Georg , Mohanakrishnan Arasambattu K
Published: November 2020

The Diels–Alder adduct, dihydrodibenzothiophene S,S-dioxides underwent aromatization either through de-oxygenation or extrusion of sulfur dioxide to furnish substituted dibenzothiophenes or benzenes.
A silver-catalyzed stereoselective domino cycloisomerization–vinylogous aldol reaction of ortho-alkynylbenzaldehydes with 3-alkylidene oxindoles: an entry to functionalized isochromenes
Authors: Kumar Krishna , Singh Bhuvnesh , Singh Ravi P.
Published: November 2020

An AgBF4-catalyzed domino cycloisomerization–vinylogous aldol addition sequence on a multifunctional substrate such as ortho-alkynylbenzaldehydes yielding functionalized 1H-isochromenes in a single step in high yield and excellent diastereoselectivity (>19 : 1) is described.
Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations
Authors: Yang Junjie , Pei Zheng , Deng Jingheng , Mao Yuezhi , Wu Qin , Yang Zhibo , Wang Bin , Aikens Christine M. , Liang Wanzhen , Shao Yihan
Published: November 2020

In this article, we report a scheme to analyze and visualize the energy density fluctuations during the real-time time-dependent density functional theory (RT-TDDFT) simulations.
Achieving high hydrogen evolution reaction activity of a Mo2C monolayer
Authors: Lou Huan , Yu Tong , Ma Jiani , Zhang Shoutao , Bergara Aitor , Yang Guochun
Published: November 2020

Two-dimensional Mo2C materials (1T and 2H phases) have emerged as promising electrocatalysts for the hydrogen evolution reaction (HER) due to their low cost, inherent metallicity, and high stability.
Insight into the chemoselective aromaticvs.side-chain hydroxylation of alkylaromatics with H2O2catalyzed by a non-heme imine-based iron complex
Authors: Ticconi Barbara , Capocasa Giorgio , Cerrato Andrea , Di Stefano Stefano , Lapi Andrea , Marincioni Beatrice , Olivo Giorgio , Lanzalunga Osvaldo
Published: November 2020

Side-chain/ring oxygenated product ratio increases upon decreasing the benzylic bond dissociation energy in the oxidation of alkylaromatics with H2O2catalyzed by an imine-based iron complex.
K4(PO2F2)2(S2O7): first fluorooxophosphorsulfate with mixed-anion [S2O7]2−and [PO2F2]−groups
Authors: Zhang Wenyao , Jin Wenqi , Yang Zhihua , Pan Shilie
Published: November 2020

The first fluorooxophosphorsulfate with mixed-anion building units [S2O7]2−and [PO2F2]−was synthesized. The introduction of an F atom into phosphate–sulfate improved the polarization anisotropy and increased the birefringence.
Bioinspired symmetrical and unsymmetrical diiron complexes for selective oxidation catalysis with hydrogen peroxide
Authors: Trehoux Alexandre , Guillot Régis , Clemancey Martin , Blondin Geneviève , Latour Jean-Marc , Mahy Jean-Pierre , Avenier Frédéric
Published: November 2020

Two new symmetrical and unsymmetrical diiron(iii) complexes were synthesized and characterized by X-ray diffraction analysis, mass spectrometry, UV-visible and Mössbauer spectroscopies. They were then used for selective oxidation catalysis.
Complex formation and cytotoxicity of Triapine derivatives: a comparative solution study on the effect of the chalcogen atom and NH-methylation
Authors: Enyedy Éva A. , May Nóra V. , Pape Veronika F. S. , Heffeter Petra , Szakács Gergely , Keppler Bernhard K. , Kowol Christian R.
Published: November 2020

Effect of exchange of S to O or Se in Triapine and methylation of the hydrazone NH on the pKa, lipophilicity, solution stability and redox properties of Cu(ii), Fe(ii) and Fe(iii) complexes and their anticancer activity.
Upconversion nanoparticles coated with molecularly imprinted polymers for specific sensing
Authors: Yang Ling , Chen Xiaorui , Ma Ping'an , Jin Dayong , Zhou Jiajia , He Hao , Cheng Ziyong , Lin Jun
Published: November 2020

The development of fluorescent sensors based on lanthanide-doped luminescent nanoparticles has increased their application in biomarker detection.
The protective role of Zingerone in a murine asthma model via activation of the AMPK/Nrf2/HO-1 pathway
Authors: Zhu Yingjie , Wang Chunyan , Luo Jingjing , Hua Shucheng , Li Dan , Peng Liping , Liu Hongmei , Song Lei
Published: November 2020

Zingerone possesses the potential to relieve asthma via upregulating the AMPK/Nrf2/HO-1 signaling pathway.
Puerarin induces mouse mesenteric vasodilation and ameliorates hypertension involving endothelial TRPV4 channels
Authors: Zhou Tingting , Wang Zhiwei , Guo Mengting , Zhang Ka , Geng Li , Mao Aiqin , Yang Yujiao , Yu Fan
Published: November 2020

Puerarin derived fromPuerariainduces mesenteric endothelium-dependent vasodilation involving the TRPV4-IKCa/SKCapathway, exhibiting antihypertensive activity against high-salt-induced hypertension.
Progress and challenges in photocatalytic ammonia synthesis
Authors: Han Qing , Jiao Haimiao , Xiong Lunqiao , Tang Junwang
Published: November 2020

This review puts forward a few critical issues existing in nitrogen photoreduction apart from discussion of the efficient strategies for improvement of NH3 synthesis.
Study of ferro- and anti-ferroelectric polar order in mesophases exhibited by bent-core mesogens
Authors: Chakraborty Susanta , Kumar Das Malay , Keith Christina , Tschierske Carsten
Published: November 2020

Ferroelectric nature in the NCybC phase and anti-ferroelectric nature in the SmC(I) and SmC(II) phases.
Freestanding flexible molecularly imprinted nanocomposite membranes for selective separation applications: an imitated core–shell PEI@SiO2-based MIM design
Authors: Ma Faguang , Yan Yan , Yu Zhixin , Wu Yilin , Liu Xinlin
Published: November 2020

The development of molecularly imprinted membranes (MIMs) has promoted applications of membrane-based separation technology, which has shown considerable advantages in water treatment, chemical separation and drug purification.
Carapanins A–C: new limonoids from andiroba (Carapa guianensis) fruit oil
Authors: Kikuchi Takashi , Akita Keiko , Koike Hiroki , In Yasuko , Yamada Takeshi , Tanaka Reiko
Published: November 2020

Carapanin A with a γ-lactone at C-15/C-30, and carapanin B with a C-16/C-30 δ-lactone ring were isolated from the fruit oil of Carapa guianensis together with carapanin C.
Vanadate-based electrodes for rechargeable batteries
Authors: Chen Haoliang , Cheng Siling , Chen Dong , Jiang Yu , Ang Edison Huixiang , Liu Weiling , Feng Yuezhan , Rui Xianhong , Yu Yan
Published: November 2020

Vanadate-based compounds reveal interesting properties with rich redox chemistry, receiving significant attention in battery applications.
Dual-functionalization actuated trimodal attribute in an ultra-robust MOF: exceptionally selective capture and effectual fixation of CO2 with fast-responsive, nanomolar detection of assorted organo-contaminants in water
Authors: Seal Nilanjan , Singh Manpreet , Das Sandeep , Goswami Ranadip , Pathak Biswarup , Neogi Subhadip
Published: November 2020

Highly selective capture and chemical fixation of CO2 are realized in a dual-functionalized robust MOF, which also demonstrates extremely specific, ultra-fast, and nanomolar fluorosensing of three harmful classes of organic contaminants in water.
Tunable N-doped hollow carbon spheres induced by an ionic liquid for energy storage applications
Authors: Du Juan , Liu Lei , Wu Haixia , Lv Haijun , Chen Aibing
Published: November 2020

A strategy of ionic liquid induced co-assembly is employed for preparation of N-doped hollow carbon spheres with tunable structures for energy storage in supercapacitors.
Toward the synthesis, fluorination and application of N–graphyne
Authors: Abdi Gisya , Filip Anna , Krajewski Michał , Kazimierczuk Krzysztof , Strawski Marcin , Szarek Paweł , Hamankiewicz Bartosz , Mazej Zoran , Cichowicz Grzegorz , Leszczyński Piotr J. , Fijałkowski Karol J. , Szczurek Andrzej
Published: November 2020

The appearance of PTFE-like nanochains in the structure of fluorinated N–graphyne strongly influences both electrochemical and biological properties.
An azo dye for photodynamic therapy that is activated selectively by two-photon excitation
Authors: Juvekar Vinayak , Lim Chang Su , Lee Dong Joon , Park Sang Jun , Song Gyeong Ok , Kang Hyuk , Kim Hwan Myung
Published: November 2020

Azo containing dyes as a two-photon selective and type I based photosensitizers (PSs) were developed that exhibit excellent photodynamic therapy properties under mild condition.
The role of FOXD2-AS1 in cancer: a comprehensive study based on data mining and published articles
Authors: Zhang Yongping , Liang Chaojie , Zhang Yu , Wang Zhinmin , Li Ruihuan , Wei Zhigang , Guo Jiansheng
Published: November 2020

Background and aims: Long non-coding RNA (lncRNA) FOXD2 adjacent opposite strand RNA 1 (FOXD2-AS1) is aberrantly expressed in various cancers and associated with cancer progression. A comprehensive meta-analysis was performed based on published literature and data in the Gene Expression Omnibus database, and then the Cancer Genome Atlas (TCGA) dataset was used to assess the clinicopathological and prognostic value of FOXD2-AS1 in cancer patients.

Methods: Gene Expression Omnibus databases of microarray data and published articles were used for meta-analysis, and TCGA dataset was also explored using the GEPIA analysis program. Hazard ratios (HRs) and pooled odds ratios (ORs) with 95% confidence intervals (CIs) were used to assess the role of FOXD2-AS1 in cancers.

Results: This meta-analysis included 21 studies with 2391 patients and 25 GEO datasets with 3311 patients. The pooled HRs suggested that highly expressed FOXD2-AS1 expression was correlated with poor overall survival (OS) and disease-free survival (DFS). Similar results were obtained by analysis of TCGA data for 9502 patients. The pooled results also indicated that FOXD2-AS1 expression was associated with bigger tumor size and advanced TNM stage, but was not related to age, gender, differentiation and lymph node metastasis.

Conclusion: The present study demonstrated that FOXD2-AS1 is closely related to tumor size and TNM stage. Additionally, increased FOXD2-AS1 was a risk factor of OS and DFS in cancer patients, suggesting FOXD2-AS1 may be a potential biomarker in human cancers.
Parent and Professional Perceptions and Feedback on the Content of an eHealth Hearing Aid Learning Series for Parents of Children Who Are Deaf or Hard-of-Hearing
Authors: Whicker John J. , Smith Brenda K. , Muñoz Karen
Published: November 2020

Purpose

To qualitatively explore parent and professional perspectives regarding the content of select
Hear to Learn
tutorials to identify usefulness and meaningfulness of the tutorials, and to inform regarding key components to enhance usefulness of eHealth platforms.

Method

This study used a qualitative design with two stakeholder focus groups. Stakeholder groups included four parents of children who are deaf or hard-of-hearing, and six professionals serving children who are deaf or hard-of-hearing.

Results

Findings indicate that both stakeholders valued the tutorials generally as helpful; however, areas for improvement were suggested.

Conclusion

Use of visuals, step-by-step instructions, and depth of content were identified as key elements that may be considered to optimize benefits of eHealth material for parents.
Severity index‐based voltage sag insurance for high‐tech enterprises
Authors: Chen Yun‐Zhu , Xiao Xian‐Yong , Wang Ying , Zhang Hua‐Ying , Li Hong‐Xin , Wang Qing
Published: November 2020

Economic losses caused by power disturbances such as voltage sags and short interruptions have become an important concern for high‐tech enterprises in recent years. A potential solution to address this challenge is to provide value‐added services such as voltage sag insurance to help enterprises to manage voltage sag risks. This study presents a severity index‐based voltage sag insurance scheme including the liability, period, premium and compensation. Voltage sag severity is used as the index of insurance to define the trigger and limit of liability. The production value of enterprises suffered with voltage sags is obtained by introducing economics thus can accurately quantify the interaction between technical indexes of voltage sag and the economic indexes required for premium. Finally, case studies of three high‐tech enterprises located in China have proved the correctness and rationality of the proposed insurance scheme.
SOLAR-v: A new solar spectral irradiance dataset based on SOLAR/SOLSPEC observations during solar cycle 24
Authors: Meftah M. , Snow M. , Damé L. , Bolseé D. , Pereira N. , Cessateur G. , Bekki S. , Keckhut P. , Sarkissian A. , Hauchecorne A.
Published: November 2020

Context. Solar spectral irradiance (SSI) is the wavelength-dependent energy input to the top of the Earth’s atmosphere. Solar ultraviolet (UV) irradiance represents the primary forcing mechanism for the photochemistry, heating, and dynamics of the Earth’s atmosphere. Hence, both temporal and spectral variations in solar UV irradiance represent crucial inputs to the modeling and understanding of the behavior of the Earth’s atmosphere. Therefore, measuring the long-term solar UV irradiance variations over the 11-year solar activity cycle (and over longer timescales) is fundamental. Thus, each new solar spectral irradiance dataset based on long-term observations represents a major interest and can be used for further investigations of the long-term trend of solar activity and the construction of a homogeneous solar spectral irradiance record.

Aims. The main objective of this article is to present a new solar spectral irradiance database (SOLAR-v) with the associated uncertainties. This dataset is based on solar UV irradiance observations (165−300 nm) of the SOLAR/SOLSPEC space-based instrument, which provides measurements of the full-disk SSI during solar cycle 24.

Methods. SOLAR/SOLSPEC made solar acquisitions between April 5, 2008 and February 10, 2017. During this period, the instrument was affected by the harsh space environment that introduces instrumental trends (degradation) in the SSI measurements. A new method based on an adaptation of the Multiple Same-Irradiance-Level (MuSIL) technique was used to separate solar variability and any uncorrected instrumental trends in the SOLAR/SOLSPEC UV irradiance measurements.

Results. A new method for correcting degradation has been applied to the SOLAR/SOLSPEC UV irradiance records to provide new solar cycle variability results during solar cycle 24. Irradiances are reported at a mean solar distance of 1 astronomical unit (AU). In the 165−242 nm spectral region, the SOLAR/SOLSPEC data agrees with the observations (SORCE/SOLSTICE) and models (SATIRE-S, NRLSSI 2) to within the 1-sigma error envelope. Between 242 and 300 nm, SOLAR/SOLSPEC agrees only with the models.
Social support of athletes in the sport of the blind (on the example of mini-football 5x5 B1)
Authors: Zhalilov Alexander , Evseev Sergey , Evseeva Olga , Makhov Alexander
Published: November 2020

This article discusses the social support of totally blind football players. A range of issues related to educational and creative activities, as well as leisure activities for young athletes with visual impairments are discussed. The functions of a tutor and a social worker who provide social support for young athletes, the importance and significance of their direct responsibilities, and the most relevant activities that they perform are revealed.
A New Approach to the Application of Condition-based Maintenance Technology of Power Equipment in Smart Grid
Authors: Chen Shiyu , Guo Yuenan , Sun Wei , Zhang Kexin , Li Lin , Tan Long
Published: November 2020

With the deepening of the reform of power enterprises, it is imperative for the maintenance of power equipment to be replaced by conditional maintenance. Therefore, combining the advantages of the expert system and the comprehensive analysis technology of multiple fault diagnosis algorithms, an intelligent power equipment condition maintenance system is designed. The system is mainly composed of modules such as data management, status evaluation, risk assessment, fault diagnosis, monitoring and early warning, and decision-making suggestions. Each module is independent and interconnected. Secondly, combined with the information collected by the Internet of Things to determine the maintenance plan, and then introduced the application of the Internet of Things technology in the full cycle management of power equipment, and finally compared and analysed the status maintenance and general maintenance based on the Internet of Things technology.
Study on Sealing Performance of Oil Seal with Micro-pores Textured in Rotary Shaft Surface
Authors: Xiang-ping CHENG , You-liang ZHANG , Lin-ping KANG
Published: November 2020

In order to improve the reliability and the long life cycle of the lip seals, comprehensive consideration of the liquid film cavitation and JFO mass conservation boundary conditions, the geometry model of the oil seal with micro-diamonds textured on the shaft surface is given, and its mathematical model is built, the relevant numerical calculation method is used, eventually that the film pressure distribution and the micro diamond pores structure parameters effect on the seal performance are obtained under the different operating conditions. The results showed that the dynamic pressure effect caused by the diamond pores can make the oil film pressure field between the axial surface and the lip produced regular axial and radial wave change. At the same time, the change of working conditions strengthen or weaken the change law of the oil film pressure field, so which make the reliability of the liquid pressure, lubricating property and pump suction effect also change accordingly. The size, shape and pores direction of the micro-diamonds texture have great influence on the oil seal performance and lubrication characteristics, which can help to reduce the leakage rate, control the pump suction direction, stable the liquid pressure and reduce the friction. In order to improve the stability of the liquid film and pump suction effect, reduce the leakage rate, friction and wear, the axial surface micro-diamond pores texture of which the cone width ratio is 0.4-0.6, the pores depth is 1.5-4.5μm and the tilt angle is 40°-50° shall be selected for the oil seals.
Anticancer Potential of Compounds from the Brazilian Blue Amazon
Authors: Wilke Diego V. , Jimenez Paula C. , Branco Paola C. , Rezende-Teixeira Paula , Trindade-Silva Amaro E. , Bauermeister Anelize , Lopes Norberto Peporine , Costa-Lotufo Leticia V.
Published: November 2020

“Blue Amazon” is used to designate the Brazilian Economic Exclusive Zone, which covers an area comparable in size to that of its green counterpart. Indeed, Brazil flaunts a coastline spanning 8000 km through tropical and temperate regions and hosting part of the organisms accredited for the countryʼs megadiversity status. Still, biodiversity may be expressed at different scales of organization; besides species inventory, genetic characteristics of living beings and metabolic expression of their genes meet some of these other layers. These metabolites produced by terrestrial creatures traditionally and lately added to by those from marine organisms are recognized for their pharmaceutical value, since over 50% of small molecule-based medicines are related to natural products. Nonetheless, Brazil gives a modest contribution to the field of pharmacology and even less when considering marine pharmacology, which still lacks comprehensive in-depth assessments toward the bioactivity of marine compounds so far. Therefore, this review examined the last 40 years of Brazilian natural products research, focusing on molecules that evidenced anticancer potential–which represents ~ 15% of marine natural products isolated from Brazilian species. This review discusses the most promising compounds isolated from sponges, cnidarians, ascidians, and microbes in terms of their molecular targets and mechanisms of action. Wrapping up, the review delivers an outlook on the challenges that stand against developing groundbreaking natural products research in Brazil and on a means of surpassing these matters.