bluuebunny/crossref_metadata_2025_split huggingface dataset:
CO2 anesthesia on Drosophila survival in aging research
Authors: Shen Jie , Yang Peijing , Zhu Xiang , Gu Yitian , Huang Jiahong , Li Motao 
Published: October 2019

AbstractCarbon dioxide (CO2) exposure is a common method of anesthesia in studies of Drosophila melanogaster. A number of negative side effects of CO2 anesthesia have been reported. It is not clear whether the length of CO2 anesthesia time affects Drosophila survival in aging research. Here, we examined the potential effect of the CO2 anesthesia time length of 10–150 min. We found that long CO2 exposure could lead to Drosophila death, more significant in males. The longer the anesthesia time is, the longer it takes for flies to wake up. Long‐time CO2 anesthesia can reduce the lifespan. Our stress tests showed that long‐time CO2 anesthesia can increase the average survival time in both males and females under starvation conditions, but can only increase female lifespan under H2O2 oxidative stress. Long‐time CO2 anesthesia also significantly affects physiological traits, with spontaneous activity increased in females but decreased in males, and reduced female fecundity. Our study suggests that limiting the CO2 anesthesia time and giving enough recovery time before performing physiological tests are important in Drosophila aging research.
Insight into Isothiourea‐Catalyzed Enantioselective Addition of Saturated Esters to Iminium Ions
Authors: Liu Si‐Cong , Li Xue , Li Shi‐Jun , Wei Donghui 
Published: October 2019

AbstractThe possible mechanisms and origin of the selectivities of isothiourea‐catalyzed addition of saturated esters to iminium ions have been investigated by density functional theory. The favorable reaction pathway includes three stages: formation of an ammonium enolate intermediate, enantioselective addition of the ammonium enolate intermediate to the iminium ion, and dissociation of the catalyst to form the product. The enantioselective addition process is the stereoselectivity‐determining step, while the chemoselectivity‐determining step is included in the formation of the final product. The calculated energy barriers show that the chemoselectivity is thermodynamically controlled, and it depends on the polarities of the products and the nucleophilicities of the N atoms of the enamine reactant moieties of the intermediates. The origin of the stereoselectivity was investigated by non‐covalent interaction analysis of the key transition states. Hydrogen bonding interactions were identified as the determining factor for controlling the stereoselectivity. The obtained insight will be valuable for rational design of novel Lewis base organocatalyst‐promoted enantioselective addition reactions with special chemoselectivities.
Copper‐Catalyzed Diphenylation of P(O)‐OH Bonds with Cyclic Diaryliodonium Salts
Authors: Wang Gang , Xiong Biquan , Zhou Congshan , Liu Yu , Xu Weifeng , Yang Chang‐An , Tang Ke‐Wen , Wong Wai‐Yeung 
Published: October 2019

AbstractA copper‐catalyzed diphenylation of P(O)−OH bonds with cyclic diaryliodonium salts is described. Valuable 2′‐iodo substituted biaryl phosphinic/phosphoric acid esters were obtained in good to excellent yields, which could be further transformed to diversified building blocks for the synthesis of bioactive compounds, pharmaceuticals and functional materials.
Pharmacological biotargets and the molecular mechanisms of oxyresveratrol treating colorectal cancer: Network and experimental analyses
Authors: Li Rong , Song Yingqi , Ji Zhenni , Li Li , Zhou Liming 
Published: October 2019

AbstractThis article was designed by using a network pharmacological approach to reveal the therapeutic targets and molecular mechanisms of oxyresveratrol (Oxyres) treating colorectal cancer (CRC). Furthermore, several bioinformatic findings would be validated. Pathogenetic targets of CRC and pharmacological targets of Oxyres were identified by web‐available databases. All identifiable biotargets were collected for functional enrichment analyses to reveal the biological processes and signaling pathways of Oxyres treating CRC. In addition, human CRC, non‐CRC samples, and cell line study were used to validate the predictive biotargets of Oxyres treating CRC. In network pharmacological analyses, top therapeutic targets of mitogen‐activated protein kinase 1 (MAPK1), insulin growth factor 1 (IGF1), hematopoietic prostaglandin D synthase (HPGDS), GTPase HRas (HRAS), and cytochrome P450 2C9 (CYP2C9) in Oxyres treating CRC were identified, respectively. As shown in functional analysis, biological processes of Oxyres treating CRC were mainly involved in modulating cell communication, signal transduction, apoptosis, cell motility, cell proliferation, and lipid metabolism. Furthermore, top 10 signaling pathways of Oxyres treating CRC were identified, respectively. In human study, CRC samples resulted in increased neoplastic expressions of Ki‐67, MAPK1, IGF1, characterized with clinical imaging inspection, pathological diagnosis, and altered blood lipids in these CRC cases. In cell culture study, Oxyres‐dosed CRC cells exhibited reduced cell proliferation, promoted cellular apoptosis. Furthermore, significantly decreased proteins of intracellular Ki‐67, MAPK1, and IGF1 were observed in Oxyres‐dosed cells when compared to those in controls. Collectively, anti‐CRC pharmacological activity of Oxyres may be mainly associated with induction of apoptosis and suppression of cell proliferation as revealed in bioinformatic findings. In addition, all core biotargets and molecular mechanisms of Oxyres treating CRC are unveiled respectively. Interestingly, the identifiable MAPK1, IGF1 biotargets may be potential molecules for treating and screening CRC.
Protein phosphatase 2 regulatory subunit B''Alpha silencing inhibits tumor cell proliferation in liver cancer
Authors: Chen Huijuan , Xu Jing , Wang Peixiao , Shu Qingming , Huang Lihong , Guo Jing , Zhang Xuyi , Zhang Hongying , Wang Ying , Shen Zhongyang , Chen Xinguo , Zhang Qing 
Published: October 2019

AbstractAimTo explore the effects of protein phosphatase 2 regulatory subunit B''Alpha (PPP2R3A) on the proliferation and migration of liver cancer cells.MethodsExpression of PPP2R3A in tumor tissues of hepatocellular carcinoma (HCC) patients was detected by immunohistochemistry and western blotting. In two liver cancer cell lines (HepG2 and HuH7), PPP2R3A expression was silenced and then overexpression with PPP2R3A lentiviral vectors, and the effects of PPP2R3A knockdown or overexpression on the proliferation, cell cycle, migration, and invasion of HCC cells were determined in vitro. In a xenograft cancer model in nude mice, the in vivo effects of PPP2R3A knockdown on tumor growth and cancer cell proliferation were evaluated.ResultsPPP2R3A expression was found in tumor foci in six of eight HCC samples, at a level higher than that in the adjacent para‐tumor tissues. PPP2R3A expression was observed primarily in the cytoplasm of the cancer cells. Knockdown of PPP2R3A resulted in significant inhibition of hepatoma cell proliferation (P < .05), migration (P < .01), and invasion (P < .01) as well as a significant delay in the G1/S transition in both liver cancer lines (P < .05) and increased p53 expression. Conversely, overexpression of PPP2R3A promoted the proliferation (P < .05) and altered cell cycle progression (P < .05) of both liver cancer cell lines. In vivo, PPP2R3A knockdown in liver cancer cells led to significant reductions in the tumor volume (P < .001) and the expression of Ki‐67 in tumor tissues (P < .05).ConclusionPPP2R3A may play a role in liver cancer via the regulation of tumor cell proliferation and invasion.
Relational processes and the emergence of harmful supervision events: A narrative analysis of a single case
Authors: Cartwright Duncan 
Published: October 2019

AbstractBackgroundHarmful supervision practices have been found to be fairly common in clinic supervision. Although a number of possible factors linked to harmful supervision have been identified, the relational processes and dynamics associated with the emergence of harmful supervision events still remain largely unexplored.AimThis study explores a case of harmful supervision with the aim of understanding relational factors that contributed to the difficulties encountered. Both the supervisor's and supervisee's perspectives are considered.MethodNarrative inquiry was used to analyse supervisor and supervisee interviews. Interviews focused on reconstructing supervision stories associated with critical incidents.FindingsPoor orientation to the goals and tasks of supervision and the early undermining of the supervisee's experiences appeared to set up a negative relational process. This led to a cycle of escalating anxiety, amplification, avoidance and non‐disclosure on both sides of the supervisory dyad. In turn, this seemed to contribute towards the emergence of a pseudo‐supervisory alliance. Given the erosion of trust, unresolved issues constantly re‐emerged. The relational processes associated with the case are explored using Jessica Benjamin's Recognition Theory.
Chemical‐Shift Perturbations Reflect Bile Acid Binding to Norovirus Coat Protein: Recognition Comes in Different Flavors
Authors: Creutznacher Robert , Schulze Eric , Wallmann Georg , Peters Thomas , Stein Matthias , Mallagaray Alvaro 
Published: October 2019

AbstractBile acids have been reported as important cofactors promoting human and murine norovirus (NoV) infections in cell culture. The underlying mechanisms are not resolved. Through the use of chemical shift perturbation (CSP) NMR experiments, we identified a low‐affinity bile acid binding site of a human GII.4 NoV strain. Long‐timescale MD simulations reveal the formation of a ligand‐accessible binding pocket of flexible shape, allowing the formation of stable viral coat protein–bile acid complexes in agreement with experimental CSP data. CSP NMR experiments also show that this mode of bile acid binding has a minor influence on the binding of histo‐blood group antigens and vice versa. STD NMR experiments probing the binding of bile acids to virus‐like particles of seven different strains suggest that low‐affinity bile acid binding is a common feature of human NoV and should therefore be important for understanding the role of bile acids as cofactors in NoV infection.
Multicentric Castleman disease with TAFRO syndrome and Sjögren's
Authors: Li Zi Ying , Kim Shirley , Huang SiYi , Mian Raza 
Published: October 2019

AbstractWe describe a patient with Castleman's disease with TAFRO syndrome and concurrent Sjögren's syndrome and investigate whether the autoimmune process may have accelerated the onset of her Castleman's disease. Patient was treated with R‐CVP therapy with remission of symptoms although there is no current standard treatment.
Cobalt‐Catalyzed Cross‐Couplings and Electrophilic Aminations using Organozinc Pivalates
Authors: Lutter Ferdinand H. , Graßl Simon , Grokenberger Lucie , Hofmayer Maximilian S. , Chen Yi‐Hung , Knochel Paul 
Published: October 2019

AbstractThe front cover artwork for Issue 21/2019 is provided by researchers from Ludwig‐Maximilians‐Universität (Germany) and Wuhan University (China). The image shows an artist with benzene‐shaped hair painting polyfunctional (hetero)arenes on a canvas in dark blue with a big zinc brush. The color symbolizes the active cobalt catalyst, which is used for several transformations described in the Minireview. This marvelous combination of a zinc brush together with the cobalt dye enables the creation of pure art. See the Minireview itself at https://doi.org/10.1002/cctc.201900070.
The Route from the Folded to the Amyloid State: Exploring the Potential Energy Surface of a Drug‐Like Miniprotein
Authors: Taricska Nóra , Horváth Dániel , Menyhárd Dóra K. , Ákontz‐Kiss Hanna , Noji Masahiro , So Masatomo , Goto Yuji , Fujiwara Toshimichi , Perczel András 
Published: October 2019

AbstractThe amyloid formation of the folded segment of a variant of Exenatide (a marketed drug for type‐2 diabetes mellitus) was studied by electronic circular dichroism (ECD) and NMR spectroscopy. We found that the optimum temperature for E5 protein amyloidosis coincides with body temperature and requires well below physiological salt concentration. Decomposition of the ECD spectra and its barycentric representation on the folded‐unfolded‐amyloid potential energy surface allowed us to monitor the full range of molecular transformation of amyloidogenesis. We identified points of no return (e.g.; T=37 °C, pH 4.1, cE5=250 μm, cNaCl=50 mm, t>4–6 h) that will inevitably gravitate into the amyloid state. The strong B‐type far ultraviolet (FUV)‐ECD spectra and an unexpectedly strong near ultraviolet (NUV)‐ECD signal (Θ≈275–285 nm) indicate that the amyloid phase of E5 is built from monomers of quasi‐elongated backbone structure (φ≈−145°, ψ≈+145°) with strong interstrand Tyr↔Trp interaction. Misfolded intermediates and the buildup of “toxic” early‐stage oligomers leading to self‐association were identified and monitored as a function of time. Results indicate that the amyloid transition is triggered by subtle misfolding of the α‐helix, exposing aromatic and hydrophobic side chains that may provide the first centers for an intermolecular reorganization. These initial clusters provide the spatial closeness and sufficient time for a transition to the β‐structured amyloid nucleus, thus the process follows a nucleated growth mechanism.
Pathways to Triplet or Singlet Oxygen during the Dissociation of Alkali Metal Superoxides: Insights by Multireference Calculations of Molecular Model Systems
Authors: Zaichenko Aleksandr , Schröder Daniel , Janek Jürgen , Mollenhauer Doreen 
Published: October 2019

AbstractRecent experimental investigations demonstrated the generation of singlet oxygen during charging at high potentials in lithium/oxygen batteries. To contribute to the understanding of the underlying chemical reactions a key step in the mechanism of the charging process, namely, the dissociation of the intermediate lithium superoxide to oxygen and lithium, was investigated. Therefore, the corresponding dissociation paths of the molecular model system lithium superoxide (LiO2) were studied by CASSCF/CASPT2 calculations. The obtained results indicate the presence of different dissociation paths over crossing points of different electronic states, which lead either to the energetically preferred generation of triplet oxygen or the energetically higher lying formation of singlet oxygen. The dissociation to the corresponding superoxide anion is energetically less preferred. The understanding of the detailed reaction mechanism allows the design of strategies to avoid the formation of singlet oxygen and thus to potentially minimize the degradation of materials in alkali metal/oxygen batteries. The calculations demonstrate a qualitatively similar but energetically shifted behavior for the homologous alkali metals sodium and potassium and their superoxide species. Fundamental differences were found for the covalently bound hydroperoxyl radical.
A Screening Platform to Identify and Tailor Biocompatible Small‐Molecule Catalysts
Authors: Rubini Rudy , Ivanov Ilya , Mayer Clemens 
Published: October 2019

AbstractInterfacing biocompatible, small‐molecule catalysis with cellular metabolism promises a straightforward introduction of new function into organisms without the need for genetic manipulation. However, identifying and optimizing synthetic catalysts that perform new‐to‐nature transformations under conditions that support life is a cumbersome task. To enable the rapid discovery and fine‐tuning of biocompatible catalysts, we describe a 96‐well screening platform that couples the activity of synthetic catalysts to yield non‐canonical amino acids from appropriate precursors with the subsequent incorporation of these nonstandard building blocks into GFP (quantifiable readout). Critically, this strategy does not only provide a common readout (fluorescence) for different reaction/catalyst combinations, but also informs on the organism's fitness, as stop codon suppression relies on all steps of the central dogma of molecular biology. To showcase our approach, we have applied it to the evaluation and optimization of transition‐metal‐catalyzed deprotection reactions.
Population Genetic Inference With MIGRATE
Authors: Beerli Peter , Mashayekhi Somayeh , Sadeghi Marjan , Khodaei Marzieh , Shaw Kyle 
Published: October 2019

AbstractMany evolutionary biologists collect genetic data from natural populations and then need to investigate the relationship among these populations to compare different biogeographic hypotheses. MIGRATE, a useful tool for exploring relationships between populations and comparing hypotheses, has existed since 1998. Throughout the years, it has steadily improved in both the quality of algorithms used and in the efficiency of carrying out those calculations, thus allowing for a larger number of loci to be evaluated. This efficiency has been enhanced, as MIGRATE has been developed to perform many of its calculations concurrently when running on a computer cluster. The program is based on the coalescence theory and uses Bayesian inference to estimate posterior probability densities of all the parameters of a user‐specified population model. Complex models, which include migration and colonization parameters, can be specified. These models can be evaluated using marginal likelihoods, thus allowing a user to compare the merits of different hypotheses. The three presented protocols will help novice users to develop sophisticated analysis techniques useful for their research projects. © 2019 The Authors.Basic Protocol 1: First steps with MIGRATEBasic Protocol 2: Population model specificationBasic Protocol 3: Prior distribution specificationBasic Protocol 4: Model selectionSupport Protocol 1: Installing the program MIGRATESupport Protocol 2: Installation of parallel MIGRATE
Tandem Hydrogenolysis–Hydrogenation of Lignin‐Derived Oxygenates over Integrated Dual Catalysts with Optimized Interoperations
Authors: Fang Huihuang , Chen Weikun , Li Shuang , Li Xuehui , Duan Xinping , Ye Linmin , Yuan Youzhu 
Published: October 2019

AbstractThe efficient hydrodeoxygenation (HDO) of lignin‐derived oxygenates is essential but challenging owing to the inherent complexity of feedstock and the lack of effective catalytic approaches. A catalytic strategy has been developed that separates C−O hydrogenolysis and aromatic hydrogenation on different active catalysts with interoperation that can achieve high oxygen removal in lignin‐derived oxygenates. The flexible use of tungsten carbide for C−O bond cleavage and a nickel catalyst with controlled particle size for arene hydrogenation enables the tunable production of cyclohexane and cyclohexanol with almost full conversion of guaiacol. Such integration of dual catalysts in close proximity enables superior HDO of bio‐oils into liquid alkanes with high mass and carbon yields of 27.9 and 45.0 wt %, respectively. This finding provides a new effective strategy for practical applications.
High‐Sulfur‐Content Graphene‐Based Composite through Ethanol Evaporation for High‐Energy Lithium‐Sulfur Battery
Authors: Carbone Lorenzo , Del Rio Castillo Antonio Esau , Kumar Panda Jaya , Pugliese Giammarino , Scarpellini Alice , Bonaccorso Francesco , Pellegrini Vittorio 
Published: October 2019

AbstractLithium‐sulfur batteries are the most promising candidates for next‐generation energy storage devices owing to their high theoretical specific capacity of 1675 mAh g−1 and high theoretical energy density of approximately 3500 Wh kg−1. However, the lack of cathode active materials with appropriate electrical conductivities and stability coupled with an inexpensive and industrially compatible production process has so far hindered the development of practical devices. Here, a facile preparation pathway is reported for the production of a sulfur–carbon composite active material by drying a mixture of highly conductive few‐layer graphene (FLG) flakes (produced by exploiting an innovative wet jet milling process with a yield of ≈100 % and production capability of ≈23.5 g h−1) with elemental sulfur, using ethanol as an environmentally friendly solvent. The designed sulfur–FLG composite shows excellent electrochemical results. The assembled lithium–sulfur battery exhibits a stable rate capability up to a current rate of 2C, a coulombic efficiency approaching 100 % for 300 cycles at the current rate of C/4 (420 mA g−1), and a long cycle life up to 500 cycles delivering around 600 mAh g−1 at 2C (3350 mA g−1).
Ultrasmall Co@Co(OH)2 Nanoclusters Embedded in N‐Enriched Mesoporous Carbon Networks as Efficient Electrocatalysts for Water Oxidation
Authors: Munir Akhtar , ul Haq Tanveer , Hussain Iqtidar , Qurashi Ahsanulhaq , Ullah Ubaid , Iqbal Javed , Hussain Irshad 
Published: October 2019

AbstractMetal nanoclusters (NCs, size ≤2 nm) are emerging materials in catalysis owing to their unique catalytic and electronic properties such as high surface/volume ratio, high redox potential, plethora of surface active sites, and dynamic behavior on a suitable support during catalysis. Herein, in situ growth of ultrasmall and robust Co@β‐Co(OH)2 NCs (≈2 nm) hosted in a honeycomb‐like 3D N‐enriched carbon network was developed for water‐oxidation catalysis with extremely small onset potential (1.44 V). Overpotentials of 220 and 270 mV were required to achieve a current density of 10 mA cm−2 and 100 mA cm−2, respectively, in alkaline medium (1 m KOH). More promisingly, at η10=240 mV, the prolonged oxygen evolution process (>130 h) with faradaic efficiency >95 % at a reaction rate of 22 s−1 at 1.46 V further substantiated the key role of the ultrasmall supported NCs, which outperformed the benchmark electrocatalysts (RuO2/IrO2) and NCs reported so far. It is anticipated that the high redox potential of NCs with regeneratable active sites and their concerted synergistic effects with the N‐enriched porous/flexible carbon network are inherently worth considering to enhance the mass/charge transport owing to the nanoscale interfacial collaboration across the electrode/electrolyte boundary, thereby efficiently energizing the sluggish/challenging oxygen evolution process.
Kinetic and thermodynamic properties of purified alkaline protease from Bacillus pumilus Y7 and non‐covalent immobilization to poly(vinylimidazole)/clay hydrogel
Authors: Duman Yonca Avcı , Tekin Nalan 
Published: October 2019

AbstractThe characterization of the hydrogel was performed using Fourier‐transform infrared spectroscopy, X‐ray diffraction, and scanning electron microscopy. Purified Bacillus pumilus Y7‐derived alkaline protease was immobilized in Poly (vinylimidazole)/clay (PVI/SEP) hydrogel with 95% yield of immobilization. Immobilization decreased the pH optimum from 9 to 6 for free and immobilized enzyme, respectively. Temperature optimum 3°C decreased for immobilized enzyme. The Km, Vm, and kcat of immobilized enzyme were 4.4, 1.7, and 7.5‐fold increased over its free counterpart. Immobilized protease retained about 65% residual activity for 16th reuse. The immobilized protease endured its 35% residual activity in the material after six cycle's batch applications. The results of thermodynamic analysis for casein hydrolysis showed that the ΔG≠ (activation free energy) and ΔG≠E‐T (activation free energy of transition state formation) obtained for the immobilized enzyme decreased in comparison to those obtained for the free enzyme. On the other hand, the value of ΔG≠ES (free energy of substrate binding) was observed to have increased. These results indicate an increase in the spontaneity of the biochemical reaction post immobilization. Enthalpy value of immobilized enzyme that was 2.2‐fold increased over the free enzyme indicated lower energy for the formation of the transition state, and increased ΔS≠ value implied that the immobilized form of the enzyme was more ordered than its free form.