bluuebunny/crossref_metadata_2025_split huggingface dataset:
Spin in a Closed‐Shell Organic Molecule on a Metal Substrate Generated by a Sigmatropic Reaction
Authors: Bocquet Marie‐Laure , Lorente Nicolas , Berndt Richard , Gruber Manuel 
Published: November 2018

AbstractInert metal surfaces present more chances of hosting organic intact radicals than other substrates, but large amounts of delocalized electronic states favor charge transfer and thus spin quenching. Lowering the molecule–substrate interaction is a usual strategy to stabilize radicals on surfaces. In some works, thin insulating layers were introduced to provide a controllable degree of electronic decoupling. Recently, retinoid molecules adsorbed on gold have been manipulated with a scanning tunneling microscope (STM) to exhibit a localized spin, but calculations failed to find a radical derivative of the molecule on the surface. Now the formation of a neutral radical spatially localized in a tilted and lifted cyclic end of the molecule is presented. An allene moiety provokes a perpendicular tilt of the cyclic end relative to the rest of the conjugated chain, thus localizing the spin of the dehydrogenated allene in its lifted subpart. DFT calculations and STM manipulations give support to the proposed mechanism.
Pnictogen‐Based Enzymatic Phenol Biosensors: Phosphorene, Arsenene, Antimonene, and Bismuthene
Authors: Mayorga‐Martinez Carmen C. , Gusmão Rui , Sofer Zdeněk , Pumera Martin 
Published: November 2018

AbstractTwo‐dimensional materials have allowed for great advances in the biosensors field and to obtain sophisticated, smart, and miniaturized devices. In this work, we optimized a highly sensitive and selective phenol biosensor using 2D pnictogens (phosphorene, arsenene, antimonene, and bismuthene) as sensing platforms. Exfoliated pnictogen were obtained by the shear‐force method, undergoing delamination and downsizing to thin nanosheets. Interestingly, compared with the other tested elements, antimonene exhibited the highest degree of exfoliation and the lowest oxidation‐to‐bulk ratio, to which we attribute its enhanced performance in the phenol biosensor system reported here. The proposed design represents the first biosensor approach developed using exfoliated pnictogens beyond phosphorene.
Hydrogen‐Bonding‐Regulated Supramolecular Nanostructures and Impact on Multivalent Binding
Authors: Sikder Amrita , Ray Debes , Aswal Vinod K. , Ghosh Suhrit 
Published: November 2018

AbstractHerein we describe the H‐bonding‐regulated nanostructure, thermodynamics, and multivalent binding of two bolaamphiphiles NDI‐1 and NDI‐2 consisting of a hydrophobic naphthalene diimide connected to a hydrophilic wedge by a H‐bonding group and a glucose moiety on its two arms. NDI‐1 and NDI‐2 differ by the single H‐bonding group, namely, hydrazide or amide, which triggers the formation of vesicles and cylindrical micelles, respectively. Although the extended H‐bonding ensures stacking with head‐to‐head orientation and the formation of an array of the appended glucose moieties in both systems, the adaptive cylindrical structure exhibited superior multivalent binding with concanavalin A (ConA) to that of the vesicle. A control amphiphile lacking a H‐bonding group assembled with a random lateral orientation to produce spherical micelles without any notable multivalent binding.
Genetic Gain for Soybean Seed Protein, Oil, and Yield in a Recombinant Inbred Line Population
Authors: Wiggins Benjamin , Wiggins Suzannah , Cunicelli Mia , Smallwood Chris , Allen Fred , West Dennis , Pantalone Vince 
Published: November 2018

AbstractThe use of soybean [Glycine max (L.) Merrill] is widespread, with applications in food, fuel, livestock feed, and industrial products. We developed a soybean population of 239 F4‐derived recombinant inbred lines (RIL) from the cross “5601T” × U99‐310255 to estimate the heritability and genetic gain for seed protein, oil, and yield, and to assess the utility of making selections for these important traits. Heritability estimates on an entry means basis for protein (0.78), oil (0.65), seed yield (0.38) varied by trait with regard to genetic influence. Genetic gain was calculated for each trait at 5%, 10%, 15%, and 20% selection intensities. With the genetic gain that was obtained through the selections for each trait, some lines excelled above that of the checks and parents in this population. The second and third highest yielding selections (56U99‐081 and 56U99‐244) are notable in producing 50.2% and 49.8% meal protein, respectively, while maintain high yields above the high‐yielding parent, 5601T. Seeking balance for these important soybean traits is essential for breeders looking to make optimal improvements for the wide variety of soybean uses. Further research on this population could prove to be of value to breeding programs wishing to increase seed yield, oil, and protein.
Effects of Filtration on the Quality Properties of Extra Virgin Olive Oils during Storage
Authors: Köseoğlu Oya , Sevim Didar , Kadiroğlu Pınar 
Published: November 2018

AbstractIn this study, the effects of filtration on quality parameters, chemical characteristics, antioxidant activity, and oxidative stability (OS) of Turkish olive oils during the storage period of 12 months were investigated. The olive oil free acidity (% oleic acid per 100 g of olive oil) (free fatty acidity, FFA), peroxide values (PV) (meq O2 kg−1 oil), and UV spectrophotometric indices (K232 and K270 measurements) were used for evaluating the quality parameters of olive oils. α‐tocopherol analysis, total phenolic content (TPC), total chlorophyll and carotenoid analyses, and 2,2‐diphenyl‐1‐picrylhydrazyl (DPPH•) radical‐scavenging activity (RSA) assays were carried out. Chromatographic methods were applied to determine the fatty‐acid and triacylglycerol (TAG) composition, the content of methyl and ethyl esters (FAEE and FAME), and the content of fatty acids of olive oils. Univariate and multivariate statistical methods were performed to evaluate results. Univariate data analysis results showed that filtration of Ayvalık, Memecik, and Domat olive oils had no considerable influence on quality parameters, antioxidant compounds, FAEE and FAME, antioxidant activity, and OS, except TPC (P < 0.05). A significant difference between the samples was determined regarding storage times of the olive oils. Principal component analysis (PCA) analysis revealed that olive oils were grouped according to storage periods of the olive oils regarding fatty‐acid and triacylglycerol (TAG) composition while there was no clear separation among the samples according to the filtration process. However, qualitative and quantitative changes took place on minor and major components of olive oils during the storage period.
Review: The Regenerating Tail Blastema of Lizards as a Model to Study Organ Regeneration and Tumor Growth Regulation in Amniotes
Authors: Alibardi Lorenzo 
Published: November 2018

ABSTRACTTail regeneration in lizards is a unique case of organ regeneration among amniotes. The Review summarizes past and recent studies indicating that tail regeneration utilizes numerous signaling pathways typical for tumor growth. The regenerative blastema‐cone contains sparse proliferating cells that utilize coding and noncoding RNAs in an environment rich in water and hyaluronate, as typical for tumor outgrowth. Differently from tumors, the blastema appears as a polarized outgrowth where the distal region contains proliferating cells mainly driven by the up‐regulation of Wnt, snoRNAs, and associated onco‐genes. The down‐regulation of immune‐genes coupled with the high production of hyaluronate coating blastema cells likely protect them from attach by immune cells. Immunoevasion of blastema cells allows the proliferation and migration necessary for the morphogenesis of a new tail. Transcriptome and immunolabeling data suggest that gradients for wnts, shh, msx, and signaling receptors are present in the tail blastema. It is hypothesized that cells along these gradients activate different genes, including tumor suppressors that are expressed in more proximal regions where cells stop proliferating and differentiate into tissues of the new tail. The continuous proliferation at the apex of the blastema is turned into a regulated growth in more proximal regions near the original tail. In contrast, it is hypothesized that no or nonresponding gradients of signaling proteins are present in tumor outgrowths so that cell proliferation but no differentiation occurs in expanding tumors. Considering signaling gradients, the lizard model of regeneration can help in understanding the lack of regulation of tumor growth. Anat Rec, 302:1469–1490, 2019. © 2018 American Association for Anatomy
Geophysical prospection and archaeological excavation of ancient iron smelting sites in the Barun‐Khal valley on the western shore of Lake Baikal (Olkhon region, Siberia)
Authors: Kozhevnikov Nikolay O. , Kharinsky Arthur V. , Snopkov Sergey V. 
Published: November 2018

AbstractIn 1997, an ancient iron production site, Barun‐Khal 2, was discovered in the Barun‐Khal valley (Olkhon region, near the west shore of Lake Baikal). This discovery initiated studies of the archaeometallurgical potential of the valley. They included magnetometry, resistivity, self‐potential (SP) and radiometric surveys, archaeological excavation, analysis of chemical composition and magnetism of slag and other residuals, and radiocarbon dating of charcoal samples. As expected, the most efficient was the magnetometric survey. Despite challenging field conditions such as geology‐related magnetic anomalies of large amplitude and contrast, the magnetometer survey in the Barun‐Khal valley resulted in the discovery of another iron production site, Barun‐Khal 3. Using the magnetometry, the general structure of the sites was studied and the places of excavation were determined. The resistivity, SP and radiometric techniques, as well as magnetic survey were useful in studying near‐surface geology and recent geological history. Excavations have found well‐preserved slag‐tapping bloomery furnaces built into the sides of a large pit (Barun‐Khal 2) or a trench (Barun‐Khal 3). According to radiocarbon dating, iron production began here within the second and third centuries bc and lasted until the seventh to the eleventh centuries ad. The significance of the works in the Barun‐Khal valley is determined by the fact that there exist significant gaps in the coverage of Russia (including Siberia) with archaeometallurgical studies. Most available papers on the archaeometallurgical activity in Siberia were not published in English until now. For the first time, the study of ancient iron production sites in the Olkhon region was considered as an independent scientific task and carried out using both geophysical and archaeological methods.
Pharmacokinetics, bioavailability and metabolism of scopoletin in dog by ultra‐high‐performance liquid chromatography combined with linear ion trap–Orbitrap tandem mass spectrometry
Authors: Zhao Ya‐Xin , Wang Meng , Dong Wan‐Ting , Li Yang 
Published: November 2018

AbstractA highly sensitive and selective method based on ultra‐high‐performance liquid chromatography combined with linear ion trap–Orbitrap tandem mass spectrometry (UHPLC–LTQ–Orbitrap–MS) has been developed and validated for the determination of scopoletin in dog plasma. The analyte was extracted from plasma samples using acetonitrile and separated on an Acquity UPLC BEH C18 column (50 × 2.1 mm, 1.7 μm) with 0.05% ammonium hydroxide and acetonitrile as mobile phase. The developed method was linear over the concentration range of 1–500 ng/mL, with a correlation coefficient >0.9988. The intra‐ and inter‐day precisions (RSD) were <8.93% while the accuracy (RE) ranged from −6.50 to 8.12%. Extraction recovery, matrix effect and stability for dog plasma samples were within the required limits. The validated method has been successfully applied to investigate the pharmacokinetics and metabolism of scopoletin in dog plasma after intravenous (1 mg/kg) and oral (10, 25, 50 mg/kg) administration. The results revealed that (a) scopoletin showed short elimination half‐life in dog; (b) its oral bioavailability was low (within the range of 5.69–7.08%); (c) scopoletin showed dose‐independent pharmacokinetic profiles in dog plasma over the dose range of 10–50 mg/kg; and (d) glucuronidation was the predominant metabolic pathway in dog.
Sober social networks: The role of online support groups in recovery from alcohol addiction
Authors: Bliuc Ana‐Maria , Doan Tuyet‐Ngan , Best David 
Published: November 2018

AbstractIn the context of addiction research, positive recovery outcomes are affected by the quality of people's social interactions and perhaps to an even greater extent, by the defining norms of the groups they identify with—that is, using versus recovery groups. Here, we examine the role of online supportive networks in the process of recovery from alcohol addiction. We analyse the relationship between negative and positive aspects of recovery capital (i.e., self‐stigma, and respectively, positive recovery identity and self‐efficacy) as they relate to well‐being outcomes among alcohol users in an online recovery support group. Based on a computerised linguistic analysis of the naturally occurring data extracted from an online recovery support group (i.e., 257 posts made by 237 group members), we found that self‐stigma negatively predicts self‐efficacy and well‐being, and social identification with a recovery identity mediates these relationships. Overall, these findings highlight that positive engagement with supportive recovery networks is central to an effective and sustainable recovery.
Diverse Synthesis of Natural Trehalosamines and Synthetic 1,1′‐Disaccharide Aminoglycosides
Authors: Lu Yen‐Chu , Mondal Soumik , Wang Ching‐Chi , Lin Chun‐Hung , Mong Kwok‐Kong Tony 
Published: November 2018

AbstractA general strategy for the diverse synthesis of ten disaccharide aminoglycosides, including natural 2‐trehalosamine (1), 3‐trehalosamine (2), 4‐trehalosamine (3), and neotrehalosyl 3,3′‐diamine (8) and synthetic aminoglycosides 4–7, 9, and 10, has been developed. The aminoglycoside compounds feature different anomeric configurations and numbers of amino groups. The key step for the synthesis was the glycosylation coupling of a stereodirecting donor with a configuration‐stable TMS glycoside acceptor. Either the donor or acceptor could be substituted with an azido group. The aminoglycosides prepared in the present study were characterized by 1D and 2D NMR spectroscopy.
Exploring the Effect of Gold Support on the Oxygen Reduction Reaction Activity of Metal Porphycenes
Authors: Anand Megha , Siahrostami Samira , Nørskov Jens K. 
Published: November 2018

AbstractIt has been a long‐standing goal to find alternative, cost effective catalysts for oxygen reduction reaction (ORR) in fuel cells. Molecular complexes capable of efficiently catalyzing ORR, when supported on a conducting solid surface could provide interesting hybrid materials combining the best of homogeneous and heterogeneous catalysis. We use density functional theory to study the ORR activity of molecular (unsupported) and gold supported 3d metal (II)‐porphycenes (MPc). All the 3d metal‐porphycenes adsorb strongly on the Au(111) support with negative free energy of formation ranging from 1.0–3.0 eV while solvation lowers the energy of molecular MPc by only 0.5 eV compared to the gas phase. These indicate that the 3d MPc are stable and anchored firmly to the gold surface under ORR conditions. Based on our analysis, the gold support enhances the ORR activity in some of the examined MPc systems. We find that the molecular MnPc and FePc are the best ORR electrocatalysts with theoretical overpotentials of 0.44 V and 0.36 V. This work highlights the important role of the support in preserving/increasing the activity of molecular catalyst.
Heat‐Treatment‐Assisted Molten‐Salt Strategy to Enhance Electrochemical Performances of Li‐Rich Assembled Microspheres by Tailoring Their Surface Features
Authors: Li Baoyun , Zhang Dan , Li Guangshe , Fan Jianming , Chen Dandan , Ge Yongxin , Li Liping 
Published: November 2018

AbstractConstructing Li‐rich Mn‐based layered oxide (LMRO) assembled microspheres with fast kinetics and a stable surface will significantly improve discharge capacity and cyclic stability. In this work, a heat‐treatment‐assisted (HA) molten‐salt (MS) strategy has been designed to prepare LMRO assembled microspheres HA‐MS‐LMRO (LMRO with heat‐treatment‐assisted molten‐salt process). Electrochemical measurements demonstrate that HA‐MS‐LMRO possesses superior performance as a cathode for lithium‐ion batteries. It delivers an initial discharge capacity of 181 mA h g−1 at 200 mA g−1, which is much higher than that of the LMRO (145 mA h g−1). After 100 cycles, the capacity retention ratio for HA‐MS‐LMRO is 74.69 %, which is far larger than that of LMRO (23.06 %). Detailed analysis of the structure, valence state, and electrochemical impedance spectra shows that the heat‐treatment‐assisted molten‐salt process plays an important role in the excellent performance of HA‐MS‐LMRO. The HA process enables the transition‐metal ions in the synthesized samples to have stable surface valence states, which is conducive to maintaining structural stability and improving cycling performance. The following MS process facilitates the movement of lithium salt into the interior of the assembled microsphere precursors to prohibit the formation of lithium‐containing amorphous compounds on the surface during the lithiation process, thus enhancing the Li‐ion kinetics and increasing the initial discharge capacity. The current work provides guidance to promote the electrochemical performances of assembled microsphere cathode materials.
Gas and Liquid Analysis at the ACHEMA 2018
Authors: Bleil Stefan , Fabinski Walter , Finken Ferdinand 
Published: November 2018

AbstractDer Aufsatz berichtet über neue Produkte und Technologietrends in der Prozessautomation zu den auf der ACHEMA 2018 vorgestellten Gas‐ und Flüssigkeitsanalysatoren. Die Produkte sind nach Herstellern gegliedert und mit Angaben zu den eingesetzten Messverfahren, Einsatzgebieten und Zulassungen beschrieben. Neben der Prozessmesstechnologie sind auch die Systeme aus den Bereichen des Umwelt‐, Personen‐ und Anlagenschutzes sowie der Sicherheits‐Messtechnik angeführt. Dargestellt sind auch die neuen Möglichkeiten, die sich durch Vernetzung und durchgängige Kommunikation für die Systeme ergeben.
Sex‐differences in post‐discharge outcomes among patients hospitalized for atrial fibrillation
Authors: Kalesan Bindu , Kundu Amartya , Vaze Aditya , Pino Elizabeth , Walkey Allan J. , Vasan Ramachandran S , McManus David D. 
Published: November 2018

BackgroundPatients with atrial fibrillation (AF) are at risk for both thromboembolic and bleeding complications. While the risk for thromboembolism is higher among women with AF than men, the sex‐related differences in post‐discharge outcomes after hospitalization is not clearly understood.HypothesisCompared to men, women hospitalized for AF are at a higher risk of both thromboembolic and bleeding complications.MethodsWe conducted a retrospective cohort study using data from the 2013 to 2014 Nationwide Readmission Database (NRD), to compare outcomes among men and women, ≥50 years of age after hospitalization for AF. The primary patient outcome was all‐cause rehospitalization at 90‐days after initial hospitalization. Survey‐weighted Cox proportional hazard regression models were used to estimate the hazard ratios (HR) and their 95% confidence intervals (CI) for bleeding events at 30, 60, 90, and 270 days after hospitalization.ResultsFrom the 28 million patients in the NRD, we identified 522 521 individuals with an index hospitalization for AF. Compared to men, women hospitalized for AF accounted for 53.3% of the cohort and had higher rates of thrombotic (1.7%, 1.4%) and bleeding complications (1.4%, 1.1%). After adjustment, the 90‐day risk among women vs men was significantly greater; all‐cause rehospitalization (24.2%, 17.0%; HR = 1.07, 95% CI = 1.05‐1.09), rehospitalization related to ischemic stroke (0.6%, 0.3%; HR 1.31, 95% CI = 1.14‐1.51), pulmonary embolism (0.4%, 0.2%; HR 1.21, 95% CI = 1.01‐1.45), and any thrombotic event (1.3%, 0.7%; HR 1.20, 95% CI = 1.09‐1.32).ConclusionsHospitalization for AF is common and frequently associated with both in‐hospital complications and readmission, which were more commonly observed among women with AF. Further research into epidemiological factors and treatment differences between men and women with AF is warranted.
Assembly of Fully Substituted 2H‐Indazoles Catalyzed by Cu2O Rhombic Dodecahedra and Evaluation of Anticancer Activity
Authors: Panchangam Rajeeva Lochana , Manickam Venkatraman , Chanda Kaushik 
Published: November 2018

AbstractSimultaneous C−N, and N−N bond‐forming methods for one‐pot transformations are highly challenging in synthetic organic chemistry. In this study, the Cu2O rhombic dodecahedra‐catalyzed synthesis of 2H‐indazoles is demonstrated with good to excellent yields from readily available chemicals. This one‐pot procedure involves Cu2O nanoparticle‐catalyzed consecutive C−N, and N−N bond formation followed by cyclization to yield 2H‐indazoles with broad substrate scope and high functional group tolerance. Various cell‐based bioassay studies demonstrated that 2H‐indazoles inhibit the growth of cancer cells, typically through induction of apoptosis in a dose‐dependent manner. Moreover, 2H‐indazoles tested in the MDA‐MB‐468 cell line were capable of inhibiting cancer cell migration and invasion. Thus, it is shown that 2H‐indazoles have potent in vitro anticancer activity that warrant further investigation of this compound class.
The antitumor effects of entinostat in ovarian cancer require adaptive immunity
Authors: Smith Haller J. , McCaw Tyler R. , Londono Angelina I. , Katre Ashwini A. , Meza‐Perez Selene , Yang Eddy S. , Forero Andres , Buchsbaum Donald J. , Randall Troy D. , Straughn, Jr J. Michael , Norian Lyse A. , Arend Rebecca C. 
Published: November 2018

BackgroundOvarian cancer is poorly immunogenic; however, increased major histocompatibility complex class II (MHCII) expression correlates with improved immune response and prolonged survival in patients with ovarian cancer. The authors previously demonstrated that the histone deacetylase inhibitor entinostat increases MHCII expression on ovarian cancer cells. In the current study, they evaluated whether entinostat treatment and resultant MHCII expression would enhance beneficial immune responses and impair tumor growth in mice with ovarian cancer.MethodsC57BL/6 mice bearing intraperitoneal ID8 tumors were randomized to receive entinostat 20 mg/kg daily versus control. Changes in messenger RNA (mRNA) expression of 46 genes important for antitumor immunity were evaluated using NanoString analysis, and multicolor flow cytometry was used to measure changes in protein expression and tumor‐infiltrating immune cells.ResultsEntinostat treatment decreased the growth of both subcutaneously and omental ID8 tumors and prolonged survival in immunocompetent C57BL/6 mice. NanoString analysis revealed significant changes in mRNA expression in 21 of 46 genes, including increased expression of the MHCI pathway, the MHCII transactivator (CIITA), interferon γ, and granzyme B. C57BL/6 mice that received entinostat had increased MHCII expression on omental tumor cells and a higher frequency of tumor‐infiltrating, CD8‐positive T cells by flow cytometry. In immunocompromised mice, treatment with entinostat had no effect on tumor size and did not increase MHCII expression.ConclusionsIn the current murine ovarian cancer model, entinostat treatment enhances beneficial immune responses. Moreover, these antitumor effects of entinostat are dependent on an intact immune system. Future studies combining entinostat with checkpoint inhibitors or other immunomodulatory agents may achieve more durable antitumor responses in patients with ovarian cancer.