bluuebunny/crossref_metadata_2025 huggingface dataset:
Off the Clock: From Circadian Disruption to Metabolic Disease
Authors: Maury Eleonore
Published: April 2019

Circadian timekeeping allows appropriate temporal regulation of an organism’s internal metabolism to anticipate and respond to recurrent daily changes in the environment. Evidence from animal genetic models and from humans under circadian misalignment (such as shift work or jet lag) shows that disruption of circadian rhythms contributes to the development of obesity and metabolic disease. Inappropriate timing of food intake and high-fat feeding also lead to disruptions of the temporal coordination of metabolism and physiology and subsequently promote its pathogenesis. This review illustrates the impact of genetically or environmentally induced molecular clock disruption (at the level of the brain and peripheral tissues) and the interplay between the circadian system and metabolic processes. Here, we discuss some mechanisms responsible for diet-induced circadian desynchrony and consider the impact of nutritional cues in inter-organ communication, with a particular focus on the communication between peripheral organs and brain. Finally, we discuss the relay of environmental information by signal-dependent transcription factors to adjust the timing of gene oscillations. Collectively, a better knowledge of the mechanisms by which the circadian clock function can be compromised will lead to novel preventive and therapeutic strategies for obesity and other metabolic disorders arising from circadian desynchrony.
Structural Determinants of Substrate Specificity of Omega-3 Desaturases from Mortierella alpina and Rhizophagus irregularis by Domain-Swapping and Molecular Docking
Authors: Rong Chunchi , Chen Haiqin , Tang Xin , Gu Zhennan , Zhao Jianxin , Zhang Hao , Chen Yongquan , Chen Wei
Published: April 2019

Although various ω-3 fatty acid desaturases (ω3Des) have been identified and well-studied regarding substrate preference and regiospecificity, the molecular mechanism of their substrate specificities remains to be investigated. Here we compared two ω3Des, FADS15 from Mortierella alpina and oRiFADS17 from Rhizophagus irregularis, which possessed a substrate preference for linoleic acid and arachidonic acid, respectively. Their sequences were divided into six sections and a domain-swapping strategy was used to test the role of each section in catalytic activity. Heterologous expression and fatty acid experiments of hybrid enzymes in Saccharomyces cerevisiae INVSc1 indicated that the sequences between his-boxes I and II played critical roles in influencing substrate preference. Based on site-directed mutagenesis and molecular docking, the amino acid substitutions W129T and T144W, located in the upper part of the hydrocarbon chain, were found to be involved in substrate specificity, while V137T and V152T were confirmed to interfere with substrate recognition. This study provides significant insight into the structure-function relationship of ω3Des.
Transcriptomics and Immunological Analyses Reveal a Pro-Angiogenic and Anti-Inflammatory Phenotype for Decidual Endothelial Cells
Authors: Agostinis Chiara , Masat Elisa , Bossi Fleur , Ricci Giuseppe , Menegazzi Renzo , Lombardelli Letizia , Zito Gabriella , Mangogna Alessandro , Degan Massimo , Gattei Valter , Piccinni Marie-Pierre , Kishore Uday , Bulla Roberta
Published: April 2019

Background: In pregnancy, excessive inflammation and break down of immunologic tolerance can contribute to miscarriage. Endothelial cells (ECs) are able to orchestrate the inflammatory processes by secreting pro-inflammatory mediators and bactericidal factors by modulating leakiness and leukocyte trafficking, via the expression of adhesion molecules and chemokines. The aim of this study was to analyse the differences in the phenotype between microvascular ECs isolated from decidua (DECs) and ECs isolated from human skin (ADMECs). Methods: DECs and ADMECs were characterized for their basal expression of angiogenic factors and adhesion molecules. A range of immunological responses was evaluated, such as vessel leakage, reactive oxygen species (ROS) production in response to TNF-α stimulation, adhesion molecules expression and leukocyte migration in response to TNF-α and IFN-γ stimulation. Results: DECs produced higher levels of HGF, VEGF-A and IGFBP3 compared to ADMECs. DECs expressed adhesion molecules, ICAM-2 and ICAM-3, and a mild response to TNF-α was observed. Finally, DECs produced high levels of CXCL9/MIG and CXCL10/IP-10 in response to IFN-γ and selectively recruited Treg lymphocytes. Conclusion: DEC phenotype differs considerably from that of ADMECs, suggesting that DECs may play an active role in the control of immune response and angiogenesis at the foetal-maternal interface.
Predictive Biomarkers for Checkpoint Inhibitor-Based Immunotherapy: The Galectin-3 Signature in NSCLCs
Authors: Capalbo Carlo , Scafetta Giorgia , Filetti Marco , Marchetti Paolo , Bartolazzi Armando
Published: April 2019

Checkpoint inhibitor-based immunotherapy is opening a promising scenario in oncology, with objective responses registered in multiple cancer types. However, reliable predictive markers of tumor responsiveness are still lacking. These markers need to be urgently identified for a better selection of patients that can be candidates for immunotherapy. In this pilot study, a cohort of 34 consecutive patients bearing programmed death-ligand 1 (PD-L1)-positive non-small cell lung carcinoma (NSCLC), treated with pembrolizumab, was considered. The retrospective immuno-phenotypic analysis performed on the original tumor biopsies allowed for the identification of a specific “galectin signature”, which strongly correlated with tumor responsiveness to anti PD-1 immunotherapy. We observed that the large majority of patients (about 90%) with high galectin-3 tumor expression (score 3+) showed an early and dramatic progression of the disease after three cycles of treatments. In contrast, all patients with negative or low/intermediate expression of galectin-3 in tumor cells showed an early and durable objective response to pembrolizumab, indicating galectin-3 as an interesting predictive marker of tumor responsiveness. The galectin-3 signature, at least in NSCLCs, promises a better selection of patient candidates for immunotherapy, reducing unnecessary treatment exposures and social costs. A large multicenter study is ongoing to validate this finding.
Increases in Genistein in Medicago sativa Confer Resistance against the Pisum Host Race of Acyrthosiphon pisum
Authors: Yuan Erliang , Yan Hongyu , Gao Jing , Guo Huijuan , Ge Feng , Sun Yucheng
Published: April 2019

Interspecific interaction with host plants have important consequences for the host race formation of herbivorous insects. Plant secondary metabolites, particularly those that are involved in host races specializing on plants, warrant the theory of host specialization. Acyrthosiphon pisum comprises various host races that adapt to different Fabaceae plants, which provides an ideal system for determining the behavioral and physiological mechanisms underlying host-adaptive diversification. The current study evaluated the effects of host transfer on population fitness, feeding behavior and the transcriptome-wide gene expression of the two host races of A. pisum, one of which was originally from Medicago sativa and the other from Pisum sativum. The results showed that the Pisum host race of A. pisum had a lower population abundance and feeding efficiency than the Medicago host race in terms of a longer penetration time and shorter duration times of phloem ingestion when fed on M. sativa. In contrast, few differences were found in the population abundance and feeding behavior of A. pisum between the two host races when fed on P. sativum. Meanwhile, of the nine candidate phenolic compounds, only genistein was significantly affected by aphid infestation; higher levels of genistein were detected in M. sativa after feeding by the Pisum host race, but these levels were reduced relative to uninfested controls after feeding by the Medicago host race, which suggested that genistein may be involved in the specialization of the aphid host race on M. sativa. Further exogenous application of genistein in artificial diets showed that the increase in genistein reduced the survival rate of the Pisum host race but had little effect on that of the Medicago host race. The transcriptomic profiles indicated that the transcripts of six genes with functions related to detoxification were up-regulated in the Pisum host race relative to the Medicago host race of A. pisum. These results suggested that the inducible plant phenolics and associated metabolic process in aphids resulted in their differential adaptations to their Fabaceae host.
Real-Life Benefit of OCT Imaging for Optimizing PCI Indications, Strategy, and Results
Authors: Olinic Dan Mircea , Spinu Mihail , Homorodean Calin , Ober Mihai Claudiu , Olinic Maria
Published: April 2019

Background: The aim of this study was to evaluate the benefit of standard practice Optical Coherence Tomography (OCT) imaging, as a complement to coronary angiography (CA), for optimizing the indications, strategy, and results of percutaneous coronary interventions (PCI). Methods: We retrospectively analyzed 182 patients with OCT imaging in a single tertiary center. Results: OCT use had a low prevalence (3.1% of 4256 CAs and 1.7% of 3027 PCIs). OCT was used post-CA in 71.5% and post-PCI in 28.5% of cases, mainly in acute coronary syndromes—95.6%. OCT was performed for borderline lesions in 43.4% of cases; lesion severity was reassessed as severe and led to PCI in 64.5% of them. OCT was performed for nonsignificant lesions in 17% of cases; lesion severity was reassessed as severe and led to PCI in 38.7% of them. OCT provided optimal selection for PCI strategy in 11% of cases. OCT identified suboptimal PCI results in 54% left main PCIs and in 48% bifurcation PCIs with optimal CA; PCI optimization was performed. In the only seven patients with suboptimal PCI, OCT revealed an optimal result in four cases, thus avoiding unneccessary optimization. In 27.3% of patients with post-CA OCT and PCI result “systematic” OCT control, a PCI optimization was indicated. Conclusion: OCT supplied a major benefit in 86.2% of cases, especially by identifying significant coroanry stenosis in CA borderline and nonsignificant lesions; OCT led to PCI indication in two-thirds and, respectively, one-third of these cases. In the post-PCI context, OCT led to an indication of PCI optimization in half of the complex left main and bifurcation lesions, as well as in a quarter of “systematic” post-PCI OCT controls.
Epithelial to Mesenchymal Transition and Cell Biology of Molecular Regulation in Endometrial Carcinogenesis
Authors: Chiu Hsiao-Chen , Li Chia-Jung , Yiang Giou-Teng , Tsai Andy Po-Yi , Wu Meng-Yu
Published: April 2019

Endometrial carcinogenesis is involved in several signaling pathways and it comprises multiple steps. The four major signaling pathways—PI3K/AKT, Ras/Raf/MEK/ERK, WNT/β-catenin, and vascular endothelial growth factor (VEGF)—are involved in tumor cell metabolism, growth, proliferation, survival, and angiogenesis. The genetic mutation and germline mitochondrial DNA mutations also impair cell proliferation, anti-apoptosis signaling, and epithelial–mesenchymal transition by several transcription factors, leading to endometrial carcinogenesis and distant metastasis. The PI3K/AKT pathway activates the ransforming growth factor beta (TGF-β)-mediated endothelial-to-mesenchymal transition (EMT) and it interacts with downstream signals to upregulate EMT-associated factors. Estrogen and progesterone signaling in EMT also play key roles in the prognosis of endometrial carcinogenesis. In this review article, we summarize the current clinical and basic research efforts regarding the detailed molecular regulation in endometrial carcinogenesis, especially in EMT, to provide novel targets for further anti-carcinogenesis treatment.
Paraoxonase 1 Activity, Polymorphism and Atherosclerosis Risk Factors in Patients Undergoing Coronary Artery Surgery
Authors: Wysocka Anna , Cybulski Marek , Wysokiński Andrzej P. , Berbeć Henryk , Stążka Janusz , Zapolski Tomasz
Published: April 2019

Background: Paraoxonase1 (PON1), an enzyme connected to high density lipoproteins (HDL) particles, plays an important role in protecting arteries against atherosclerosis. The serum activity and concentration of PON1 depends on several genetic polymorphisms as well as environmental factors. Materials and methods: Investigated population consisted of 71 patients aged 43–76 years with confirmed coronary heart disease (CHD). Established risk factors of CHD such as hypertension, elevated total cholesterol and LDL cholesterol (LDL-C), low HDL cholesterol (HDL-C), diabetes mellitus, obesity, smoking and premature CHD in family history were assessed. PON1 genotype for −108C/T promotor region was determined by polymerase chain reaction-restriction fragments length polymorphism (PCR–RFLP) method. Paraoxonase activity towards paraoxon and arylesterase activity towards phenyl acetate were measured spectrophotometrically. Results: Significant correlations between diabetes mellitus and paraoxonase activity (R = −0.264, p = 0.026) and between the premature coronary heart disease in family history and PON1 activity (R = −0.293, p = 0.013) were found. In multivariate analysis, PON1 paraoxonase activity was independently of confounding factors associated with diabetes (OR = 0.985; p = 0.024) and premature CHD in family history (OR = 0.983; p = 0.027). PON1 activity towards aryl acetate positively correlated with HDL-C level (R = 0.255, p = 0.032). In patients treated with statins, PON1 paraoxonase activity was significantly (p = 0.033) higher than in patients without treatment. Conclusions: In diabetic patients with CHD, paraoxonase activity is lower than in normoglycemic patients despite similar lipid profiles. Diabetes and positive family history in patients with overt CHD are associated with the serum PON1 activity, which might be an additional factor helpful in evaluating cardiovascular risk in this group of patients.
NCL1, A Highly Selective Lysine-Specific Demethylase 1 Inhibitor, Suppresses Castration-Resistant Prostate Cancer Growth via Regulation of Apoptosis and Autophagy
Authors: Etani Toshiki , Naiki Taku , Naiki-Ito Aya , Suzuki Takayoshi , Iida Keitaro , Nozaki Satoshi , Kato Hiroyuki , Nagayasu Yuko , Suzuki Shugo , Kawai Noriyasu , Yasui Takahiro , Takahashi Satoru
Published: April 2019

Recent studies have shown that epigenetic alterations lead to oncogenic activation, thus indicating that these are therapeutic targets. Herein, we analyzed the efficacy and therapeutic potential of our developed histone lysine demethylase 1 (LSD1) inhibitor, NCL1, in castration-resistant prostate cancer (CRPC). The CRPC cell lines 22Rv1, PC3, and PCai1CS were treated with NCL1, and LSD1 expression and cell viability were assessed. The epigenetic effects and mechanisms of NCL1 were also evaluated. CRPC cells showed strong LSD1 expression, and cell viability was decreased by NCL1 in a dose-dependent manner. Chromatin immunoprecipitation analysis indicated that NCL1 induced histone H3 lysine 9 dimethylation accumulation at promoters of P21. As shown by Western blot and flow cytometry analyses, NCL1 also dose-dependently induced caspase-dependent apoptosis. The stimulation of autophagy was observed in NCL1-treated 22Rv1 cells by transmission electron microscopy and LysoTracker analysis. Furthermore, WST-8 assay revealed that the anti-tumor effect of NCL1 was reinforced when autophagy was inhibited by chloroquine in 22Rv1 cells. Combination index analysis revealed that a concurrent use of these drugs had a synergistic effect. In ex vivo analysis, castrated nude mice were injected subcutaneously with PCai1 cells and intraperitoneally with NCL1. Tumor volume was found to be reduced with no adverse effects in NCL1-treated mice compared with controls. Finally, immunohistochemical analysis using consecutive human specimens in pre- and post-androgen deprivation therapy demonstrated that LSD1 expression levels in CRPC, including neuroendocrine differentiation cases, were very high, and identical to levels observed in previously examined prostate biopsy specimens. NCL1 effectively suppressed prostate cancer growth in vitro and ex vivo without adverse events via the regulation of apoptosis and autophagy, suggesting that NCL1 is a potential therapeutic agent for CRPC.
Spillover Risks on Cryptocurrency Markets: A Look from VAR-SVAR Granger Causality and Student’s-t Copulas
Authors: Luu Duc Huynh Toan
Published: April 2019

This paper contributes a shred of quantitative evidence to the embryonic literature as well as existing empirical evidence regarding spillover risks among cryptocurrency markets. By using VAR (Vector Autoregressive Model)-SVAR (Structural Vector Autoregressive Model) Granger causality and Student’s-t Copulas, we find that Ethereum is likely to be the independent coin in this market, while Bitcoin tends to be the spillover effect recipient. Our study sheds further light on investigating the contagion risks among cryptocurrencies by employing Student’s-t Copulas for joint distribution. This result suggests that all coins negatively change in terms of extreme value. The investors are advised to pay more attention to ‘bad news’ and moving patterns in order to make timely decisions on three types (buy, hold, and sell).
Experimental Investigation of Mechanical Behaviors of Self-Compacting Concrete under Cyclic Direct Tension
Authors: Shan Zhi , Yu Zhiwu , Chen Feng , Li Xiao , Gao Jing
Published: April 2019

Self-compacting concrete (SCC) is increasingly applied in the construction industries due to its advantages of outstanding workability and eco-friendliness. However, few experimental studies on the mechanical behaviors of SCC under cyclic direct tension are available in the literature. In this work, experimental investigations of mechanical behaviors of SCC under cyclic direct tension were conducted. Especially, direct tensile load equipment was developed. It is found that the envelope stress-strain curve under cyclic direct tension is close to that under monotonic direct tension; however, it is different from that in a compressive case. It is also revealed that the ratio of unloading strain to irreversible strain is approximately linearly dependent on unloading strain. The evolutions of energy dissipation for SCC under both cyclic direct tension and compression are similar to those of normally vibrated concrete. In addition, Poisson’s ratio is observed to be nearly 0.21 for SCC. Furthermore, a damage model enabling characterization of the stress-strain curve under both monotonic and cyclic loading was proposed and verified against experimental results. Therefore, the results in this work provide original research material for studying and modelling the mechanical behaviors of SCC under uniaxial cyclic direct tension.
Design of Polarization-Independent and Wide-Angle Broadband Absorbers for Highly Efficient Reflective Structural Color Filters
Authors: Lee Kyu-Tae , Kang Daeshik , Park Hui Joon , Park Dong Hyuk , Han Seungyong
Published: April 2019

We propose a design of angle-insensitive and polarization-independent reflective color filters with high efficiency (>80%) based on broad resonance in a Fabry–Pérot cavity where asymmetric metal-dielectric-metal planar structures are employed. Broadband absorption properties allow the resonance in the visible range to remain nearly constant over a broad range of incident angles of up to 40° for both s- and p-polarizations. Effects of the angles of incidence and polarization state of incident light on the purity of the resulting colors are examined on the CIE 1931 chromaticity diagram. In addition, higher-order resonances of the proposed color filters and their electric field distributions are investigated for improved color purity. Lastly, the spectral properties of the proposed structures with different metallic layers are studied. The simple strategy described in this work could be adopted in a variety of research areas, such as color decoration devices, microscopy, and colorimetric sensors.
Structural Effects of Magnetostrictive Materials on the Magnetoelectric Response of Particulate CZFO/NKNLS Composites
Authors: Choi Moon Hyeok , Ko Kyujin , Yang Su Chul
Published: April 2019

In this study, magnetostrictive powders of CoFe2O4 (CFO) and Zn-substituted CoFe2O4 (CZFO, Zn = 0.1, 0.2) were synthesized in order to decrease the optimal dc magnetic field (Hopt.), which is required to obtain a reliable magnetoelectric (ME) voltage in a 3-0 type particulate composite system. The CFO powders were prepared as a reference via a typical solid solution process. In particular, two types of heterogeneous CZFO powders were prepared via a stepwise solid solution process. Porous-CFO and dense-CFO powders were synthesized by calcination in a box furnace without and with pelletizing, respectively. Then, heterogeneous structures of pCZFO and dCZFO powders were prepared by Zn-substitution on calcined powders of porous-CFO and dense-CFO, respectively. Compared to the CFO powders, the heterogeneous pCZFO and dCZFO powders exhibited maximal magnetic susceptibilities (χmax) at lower Hdc values below ±50 Oe and ±10 Oe, respectively. The Zn substitution effect on the Hdc shift was more dominant in dCZFO than in pCZFO. This might be because the Zn ion could not diffuse into the dense-CFO powder, resulting in a more heterogeneous structure inducing an effective exchange-spring effect. As a result, ME composites consisting of 0.948Na0.5K0.5NbO3–0.052LiSbO3 (NKNLS) with CFO, pCZFO, and dCZFO were found to exhibit Hopt. = 966 Oe (NKNLS-CFO), Hopt. = 689–828 Oe (NKNLS-pCZFO), and Hopt. = 458–481 Oe (NKNLS-dCZFO), respectively. The low values of Hopt. below 500 Oe indicate that the structure of magnetostrictive materials should be considered in order to obtain a minimal Hopt. for high feasibility of ME composites.
Reliability Modeling Method for Lithium-ion Battery Packs Considering the Dependency of Cell Degradations Based on a Regression Model and Copulas
Authors: Wang Lizhi , Sun Yusheng , Wang Xiaohong , Wang Zhuo , Zhao Xuejiao
Published: April 2019

Lithium-ion batteries are widely used as basic power supplies and storage units for large-scale electric drive products such as electric vehicles. Their reliability is directly related to the life and safe operation of the electric drive products. In fact, the cells have a dependent relationship with the degradation process and they affect the degradation rate of the entire battery pack, thereby affecting its reliability. At present, most research focuses on the reliability of battery packs and assumes that their cells are independent of each other, which may cause the reliability of the evaluation to deviate greatly from the actual level. In order to accurately assess the reliability of lithium-ion batteries, it is necessary to build a reliability model considering the dependency among cells for the overall degradation of lithium-ion battery packs. Therefore, in this study, based on a lithium-ion battery degradation test, the Wiener process is used to analyze the reliability of four basic configurations of lithium-ion battery packs. According to the degradation data of the battery packs, the Copula function is used to quantitatively describe the dependent relationship in the degradation process of a single battery, and the quantitative dependent relationship is combined with the reliability model to form a new reliability model. Finally, taking the battery system of Tesla S as an example, a feasible optimization method for battery pack design is provided based on the model constructed in this work.
High-κ Dielectric on ReS2: In-Situ Thermal Versus Plasma-Enhanced Atomic Layer Deposition of Al2O3
Authors: Khosravi Ava , Addou Rafik , Catalano Massimo , Kim Jiyoung , Wallace Robert M.
Published: April 2019

We report an excellent growth behavior of a high-κ dielectric on ReS2, a two-dimensional (2D) transition metal dichalcogenide (TMD). The atomic layer deposition (ALD) of an Al2O3 thin film on the UV-Ozone pretreated surface of ReS2 yields a pinhole free and conformal growth. In-situ half-cycle X-ray photoelectron spectroscopy (XPS) was used to monitor the interfacial chemistry and ex-situ atomic force microscopy (AFM) was used to evaluate the surface morphology. A significant enhancement in the uniformity of the Al2O3 thin film was deposited via plasma-enhanced atomic layer deposition (PEALD), while pinhole free Al2O3 was achieved using a UV-Ozone pretreatment. The ReS2 substrate stays intact during all different experiments and processes without any formation of the Re oxide. This work demonstrates that a combination of the ALD process and the formation of weak S–O bonds presents an effective route for a uniform and conformal high-κ dielectric for advanced devices based on 2D materials.
Computational Simulation and Prediction on Electrical Conductivity of Oxide-Based Melts by Big Data Mining
Authors: Huang Ao , Huo Yanzhu , Yang Juan , Li Guangqiang
Published: April 2019

Electrical conductivity is one of the most basic physical–chemical properties of oxide-based melts and plays an important role in the materials and metallurgical industries. Especially with the metallurgical melt, molten slag, existing research studies related to slag conductivity mainly used traditional experimental measurement approaches. Meanwhile, the idea of data-driven decision making has been widely used in many fields instead of expert experience. Therefore, this study proposed an innovative approach based on big data mining methods to investigate the computational simulation and prediction of electrical conductivity. Specific mechanisms are discussed to explain the findings of our proposed approach. Experimental results show slag conductivity can be predicted through constructing predictive models, and the Gradient Boosting Decision Tree (GBDT) model is the best prediction model with 90% accuracy and more than 88% sensitivity. The robustness result of the GBDT model demonstrates the reliability of prediction outcomes. It is concluded that the conductivity of slag systems is mainly affected by TiO2, FeO, SiO2, and CaO. TiO2 and FeO are positively correlated with conductivity, while SiO2 and CaO have negative correlations with conductivity.
X-ray Absorption and Magnetic Circular Dichroism in CVD Grown Carbon Nanotubes
Authors: Bellucci Stefano , Cataldo Antonino , Tagliaferro Alberto , Giorcelli Mauro , Micciulla Federico
Published: April 2019

Nowadays, a deep knowledge of procedures of synthesis of nanostructured materials plays an important role in achieving nano-materials with accurate and wanted properties and performances. Carbon-based nanostructured materials continue to attract a huge amount of research efforts, because of their wide-ranging properties. Using X-ray absorption (XAS) and X-ray magnetic circular dichroism (XMCD) spectroscopy in the soft X-ray regime, by the synchrotron radiation, we studied the L3,2 absorption edges of iron (Fe) nanoparticles, when they are embedded in oriented Multi Wall Carbon Nanotube (MWCNTs) layers grown by thermal Chemical Vapor Deposition (CVD) technique catalyzed by this transition metal. This could allow us to understand the valence state and role of catalysts and thus their electronic and magnetic structures. It is important to note that the control of the size of these tethered nanoparticles is of primary importance for the purpose of tailoring the physical and chemical properties of these hierarchical materials. The MWCNTs samples used in XAS and XMCD measurements were synthesized by the CVD technique. The actual measurements were carried out by the group NEXT of the INFN- LNF with the logistic experimental support of the INFM-CNR and the Synchrotron Elettra Trieste.
Tin-Decorated Reduced Graphene Oxide and NaLi0.2Ni0.25Mn0.75Oδ as Electrode Materials for Sodium-Ion Batteries
Authors: Prosini Pier Paolo , Carewska Maria , Cento Cinzia , Tarquini Gabriele , Maroni Fabio , Birrozzi Agnese , Nobili Francesco
Published: April 2019

A tin-decorated reduced graphene oxide, originally developed for lithium-ion batteries, has been investigated as an anode in sodium-ion batteries. The composite has been synthetized through microwave reduction of poly acrylic acid functionalized graphene oxide and a tin oxide organic precursor. The final product morphology reveals a composite in which Sn and SnO2 nanoparticles are homogenously distributed into the reduced graphene oxide matrix. The XRD confirms the initial simultaneous presence of Sn and SnO2 particles. SnRGO electrodes, prepared using Super-P carbon as conducting additive and Pattex PL50 as aqueous binder, were investigated in a sodium metal cell. The Sn-RGO showed a high irreversible first cycle capacity: only 52% of the first cycle discharge capacity was recovered in the following charge cycle. After three cycles, a stable SEI layer was developed and the cell began to work reversibly: the practical reversible capability of the material was 170 mA·h·g−1. Subsequently, a material of formula NaLi0.2Ni0.25Mn0.75Oδ was synthesized by solid-state chemistry. It was found that the cathode showed a high degree of crystallization with hexagonal P2-structure, space group P63/mmc. The material was electrochemically characterized in sodium cell: the discharge-specific capacity increased with cycling, reaching at the end of the fifth cycle a capacity of 82 mA·h·g−1. After testing as a secondary cathode in a sodium metal cell, NaLi0.2Ni0.25Mn0.75Oδ was coupled with SnRGO anode to form a sodium-ion cell. The electrochemical characterization allowed confirmation that the battery was able to reversibly cycle sodium ions. The cell’s power response was evaluated by discharging the SIB at different rates. At the lower discharge rate, the anode capacity approached the rated value (170 mA·h·g−1). By increasing the discharge current, the capacity decreased but the decline was not so pronounced: the anode discharged about 80% of the rated capacity at 1 C rate and more than 50% at 5 C rate.
Optimal Fourth, Eighth and Sixteenth Order Methods by Using Divided Difference Techniques and Their Basins of Attraction and Its Application
Authors: Tao Yanlin , Madhu Kalyanasundaram
Published: April 2019

The principal objective of this work is to propose a fourth, eighth and sixteenth order scheme for solving a nonlinear equation. In terms of computational cost, per iteration, the fourth order method uses two evaluations of the function and one evaluation of the first derivative; the eighth order method uses three evaluations of the function and one evaluation of the first derivative; and sixteenth order method uses four evaluations of the function and one evaluation of the first derivative. So these all the methods have satisfied the Kung-Traub optimality conjecture. In addition, the theoretical convergence properties of our schemes are fully explored with the help of the main theorem that demonstrates the convergence order. The performance and effectiveness of our optimal iteration functions are compared with the existing competitors on some standard academic problems. The conjugacy maps of the presented method and other existing eighth order methods are discussed, and their basins of attraction are also given to demonstrate their dynamical behavior in the complex plane. We apply the new scheme to find the optimal launch angle in a projectile motion problem and Planck’s radiation law problem as an application.
The Bounds of Vertex Padmakar–Ivan Index on k-Trees
Authors: Wang Shaohui , Shao Zehui , Liu Jia-Bao , Wei Bing
Published: April 2019

The Padmakar–Ivan ( P I ) index is a distance-based topological index and a molecular structure descriptor, which is the sum of the number of vertices over all edges u v of a graph such that these vertices are not equidistant from u and v. In this paper, we explore the results of P I -indices from trees to recursively clustered trees, the k-trees. Exact sharp upper bounds of PI indices on k-trees are obtained by the recursive relationships, and the corresponding extremal graphs are given. In addition, we determine the P I -values on some classes of k-trees and compare them, and our results extend and enrich some known conclusions.
Dual Taylor Series, Spline Based Function and Integral Approximation and Applications
Authors: Howard Roy M.
Published: April 2019

In this paper, function approximation is utilized to establish functional series approximations to integrals. The starting point is the definition of a dual Taylor series, which is a natural extension of a Taylor series, and spline based series approximation. It is shown that a spline based series approximation to an integral yields, in general, a higher accuracy for a set order of approximation than a dual Taylor series, a Taylor series and an antiderivative series. A spline based series for an integral has many applications and indicative examples are detailed. These include a series for the exponential function, which coincides with a Padé series, new series for the logarithm function as well as new series for integral defined functions such as the Fresnel Sine integral function. It is shown that these series are more accurate and have larger regions of convergence than corresponding Taylor series. The spline based series for an integral can be used to define algorithms for highly accurate approximations for the logarithm function, the exponential function, rational numbers to a fractional power and the inverse sine, inverse cosine and inverse tangent functions. These algorithms are used to establish highly accurate approximations for π and Catalan’s constant. The use of sub-intervals allows the region of convergence for an integral approximation to be extended.
Ear Acupuncture according to the NADA (National Acupuncture Detoxification Association)
Authors: Litscher Gerhard
Published: April 2019

This editorial is a brief report on the National Acupuncture Detoxification Association (NADA) ear acupuncture and is intended to briefly summarize the main scientific work. The complementary addiction-detoxification auricular acupuncture method has not been sufficiently experimentally explored in many areas. There have been clinical studies, some of which contradict the success. A total of 27 referenced publications were found that refer to the method that has existed for many decades and should be briefly listed here.
Fluid Flow Control in a Billet Tundish during Steel Filling Operations
Authors: Morales Rodolfo D. , Guarneros Javier , Chattopadhyay Kinnor , Nájera-Bastida Alfonso , Rodríguez Jafeth
Published: April 2019

The startup of casting sequences in continuous casting of steel using three different turbulence inhibitors were modeled and simulated through the multiphase volume of fluid model (VOF) in a four-strand tundish. In the actual caster, one of the inhibitors released the liquid steel with a superheat high enough to avoid freezing problems in the outer strands. A second inhibitor improved the flow, yet it yielded steel freezing in these strands. A two-phase air–water system was used to model the liquid steel–air system and the interfaces were tracked by a donor–acceptor principle applied in the computational mesh. These activities led to the design of a third inhibitor. Experimental outcomes and the mathematical simulations agreed remarkably well regarding the velocity of the stream front in the tundish floor and the mass of steel reaching the outer strands. A larger steel mass and a faster stream front helped to completely prevent the steel from freezing in the outer strands. Finally, flow fields during the filling of the tundish using two of these inhibitors were simulated and the results explain the different performances observed experimentally.
Theoretical and Experimental Investigations of Tool Tip Vibration in Single Point Diamond Turning of Titanium Alloys
Authors: Yip Wai Sze , To Suet
Published: April 2019

The material swelling effect in single point diamond turning (SPDT) causes ragged materials on a machined surface which slows down the movements of tool tip vibration, and acts as a simple impacted pendulum system with a damping effect and displays a single twin peak in fast Fourier transform (FFT). Due to the low elastic modulus and low thermal conductivity of titanium alloys, the material swelling effect of titanium alloys in SPDT is much more serious than that of traditional metals. For this reason, the tool tip vibration in SPDT of titanium alloys is expected to be different from previous reports. In this study, apart from the demonstration of the original single twin peak induced from the material swelling effect by the main cutting motion, we reported recently that there exists another twin peak induced by secondary material swelling arising from the movement of tool tip vibration in the SPDT of titanium alloys. The additional twin peak was located at the right side of the original twin peak in FFT, displaying two twin peaks in the frequency domain of cutting force and suggesting the existence of another tool tip vibration system with a new damping factor in the SPDT of titanium alloys. Combining the effects of primary and secondary material swelling, the new dynamic model with the modified damping factor of tool tip vibration system are developed, which surface roughness of the machined titanium alloys in SPDT was predicted in higher accuracy by using the new model. The FFT of cutting force, surface roughness, and surface profile were provided in this article for the experimental validations.
Nano-Scale Rare Earth Distribution in Fly Ash Derived from the Combustion of the Fire Clay Coal, Kentucky
Authors: Hower James C. , Qian Dali , Briot Nicolas J. , Santillan-Jimenez Eduardo , Hood Madison M. , Taggart Ross K. , Hsu-Kim Heileen
Published: April 2019

Fly ash from the combustion of eastern Kentucky Fire Clay coal in a southeastern United States pulverized-coal power plant was studied by scanning electron microscopy (SEM), transmission electron microscopy (TEM), and selected area electron diffraction (SAED). TEM combined with elemental analysis via energy dispersive X-ray spectroscopy (EDS) showed that rare earth elements (REE; specifically, La, Ce, Nd, Pr, and Sm) were distributed within glassy particles. In certain cases, the REE were accompanied by phosphorous, suggesting a monazite or similar mineral form. However, the electron diffraction patterns of apparent phosphate minerals were not definitive, and P-lean regions of the glass consisted of amorphous phases. Therefore, the distribution of the REE in the fly ash seemed to be in the form of TEM-visible nano-scale crystalline minerals, with additional distributions corresponding to overlapping ultra-fine minerals and even true atomic dispersion within the fly ash glass.
An Experimental Study for the Remediation of Industrial Waste Water Using a Combination of Low Cost Mineral Raw Materials
Authors: Petrounias Petros , Rogkala Aikaterini , Giannakopoulou Panagiota P. , Tsikouras Basilios , Lampropoulou Paraskevi , Kalaitzidis Stavros , Hatzipanagiotou Konstantin , Lambrakis Nicolaos , Christopoulou Marina A.
Published: April 2019

This paper investigates an alternative use of sterile aggregate materials which may arise from various construction applications in conjunction with other low-cost mineral raw materials to remediate the acid mine drainage phenomenon. This study is based on the combination of unprocessed mineral raw materials, as well as on the basic concept of the cyclic economy where the conversion of a waste into a raw material for another application can be achieved. In this study, in order to examine the remediation, in lab scale, of the drainage waste water of Agios Philippos mine, an experimental electrically continuous flow-driven forced device was constructed, enriching the research gap relative to this type of remediation approach. Through this experimental device, the use of certain mixes of mineral raw materials (serpentinite, andesite, magnesite, peat, and biochar) was studied. Our results focus on the impact of the studied mineral raw materials and especially on their synergy on the water purification potential under continuous water flow operation. Using the new 7-day experimental electrically continuous flow-driven forced device with certain mixes of mineral raw materials, the increase of pH values from 3.00 to 6.82 was achieved. Moreover, with use of the experimental device, the removal of toxic load was achieved, and more specifically the concentration of Fe was decreased from 6149 to 1300 ppb, Cu from 8847 to 35 ppb, and Zn from 285,458 to 50,000 ppb.
General, Practical and Selective Oxidation Protocol for CF3S into CF3S(O) Group
Authors: Sokolenko Liubov V. , Orlova Raisa K. , Filatov Andrey A. , Yagupolskii Yurii L. , Magnier Emmanuel , Pégot Bruce , Diter Patrick
Published: April 2019

A simple and efficient protocol for the oxidation of trifluoromethyl, mono- and difluoromethyl sulfides to the corresponding sulfoxides without over-oxidation to sulfones, using TFPAA prepared in situ from trifluoroacetic acid and 15% H2O2 aqueous solution was developed. The methodology is suitable for a wide range of aromatic and aliphatic substrates in milligram and multigram scales.
Effects of Pressure-Induced Density Changes in the Thermal Energy Absorbed by a Micro-Encapsulated Phase-Change Material
Authors: Hernández-Cooper Ernesto M. , Otero José A.
Published: April 2019

Density changes produced by pressure increments during melting of a spherically confined phase-change material have an impact on the thermal energy absorbed by the heat storage unit. Several authors have assumed incompressible phases to estimate the volume change of the phase-change material and the thermal balance at the liquid–solid interface. This assumption simplifies the problem but neglects the contribution of density changes to the thermal energy absorbed. In this work, a thermal balance at the interface that depends on the rate of change of the densities and on the shape of the container is found by imposing total mass conservation. The rigidity of the container is tuned through the coupling constant of an array of springs surrounding the phase-change material. This way, the behavior of the system can be probed from the isobaric to the isochoric regimes. The sensible and latent heat absorbed during the melting process are obtained by solving the proposed model through numerical and semi-analytical methods. Comparing the predictions obtained through our model, it is found that even for moderate pressures, the absorbed thermal energy predicted by other authors can be significantly overestimated.
Structural Comparison of Enterococcus faecalis and Human Thymidylate Synthase Complexes with the Substrate dUMP and Its Analogue FdUMP Provides Hints about Enzyme Conformational Variabilities
Authors: Pozzi Cecilia , Ferrari Stefania , Luciani Rosaria , Tassone Giusy , Costi Maria Paola , Mangani Stefano
Published: April 2019

Thymidylate synthase (TS) is an enzyme of paramount importance as it provides the only de novo source of deoxy-thymidine monophosphate (dTMP). dTMP, essential for DNA synthesis, is produced by the TS-catalyzed reductive methylation of 2′-deoxyuridine-5′-monophosphate (dUMP) using N5,N10-methylenetetrahydrofolate (mTHF) as a cofactor. TS is ubiquitous and a validated drug target. TS enzymes from different organisms differ in sequence and structure, but are all obligate homodimers. The structural and mechanistic differences between the human and bacterial enzymes are exploitable to obtain selective inhibitors of bacterial TSs that can enrich the currently available therapeutic tools against bacterial infections. Enterococcus faecalis is a pathogen fully dependent on TS for dTMP synthesis. In this study, we present four new crystal structures of Enterococcus faecalis and human TSs in complex with either the substrate dUMP or the inhibitor FdUMP. The results provide new clues about the half-site reactivity of Enterococcus faecalis TS and the mechanisms underlying the conformational changes occurring in the two enzymes. We also identify relevant differences in cofactor and inhibitor binding between Enterococcus faecalis and human TS that can guide the design of selective inhibitors against bacterial TSs.
Heterologous Machine Learning for the Identification of Antimicrobial Activity in Human-Targeted Drugs
Authors: Nava Lara Rodrigo A. , Aguilera-Mendoza Longendri , Brizuela Carlos A. , Peña Antonio , Del Rio Gabriel
Published: April 2019

The emergence of microbes resistant to common antibiotics represent a current treat to human health. It has been recently recognized that non-antibiotic labeled drugs may promote antibiotic-resistance mechanisms in the human microbiome by presenting a secondary antibiotic activity; hence, the development of computer-assisted procedures to identify antibiotic activity in human-targeted compounds may assist in preventing the emergence of resistant microbes. In this regard, it is worth noting that while most antibiotics used to treat human infectious diseases are non-peptidic compounds, most known antimicrobials nowadays are peptides, therefore all computer-based models aimed to predict antimicrobials either use small datasets of non-peptidic compounds rendering predictions with poor reliability or they predict antimicrobial peptides that are not currently used in humans. Here we report a machine-learning-based approach trained to identify gut antimicrobial compounds; a unique aspect of our model is the use of heterologous training sets, in which peptide and non-peptide antimicrobial compounds were used to increase the size of the training data set. Our results show that combining peptide and non-peptide antimicrobial compounds rendered the best classification of gut antimicrobial compounds. Furthermore, this classification model was tested on the latest human-approved drugs expecting to identify antibiotics with broad-spectrum activity and our results show that the model rendered predictions consistent with current knowledge about broad-spectrum antibiotics. Therefore, heterologous machine learning rendered an efficient computational approach to classify antimicrobial compounds.
Screening of PI3K-Akt-targeting Drugs for Silkworm against Bombyx mori Nucleopolyhedrovirus
Authors: Wang Bingbing , Jiang Liang , Guo Huizhen , Sun Qiang , Wang Yumei , Xie Enyu , Xia Qingyou
Published: April 2019

Bombyx mori nucleopolyhedrovirus (BmNPV) is the most prevalent threat to silkworms. Hence, there is a need for antiviral agents in sericulture. The PI3K-Akt pathway is essential for the efficient replication of the baculovirus. In an attempt to screen antiviral drugs against BmNPV, we summarized the commercial compounds targeting PI3K-Akt and selected the following seven oral drugs for further analyses: afuresertib, AZD8835, AMG319, HS173, AS605240, GDC0941, and BEZ235. Cell viability assay revealed that the cytotoxicity of these drugs at 10 µM concentration was not strong. Viral fluorescence observation and qPCR analysis showed that these candidate drugs significantly inhibited BmNPV in BmE cells. Only AMG319 and AZD8835 inhibited viral proliferation in silkworm larvae. The mortality of AZD8835-treated silkworms was lower than that of the control silkworms. Western blotting showed that AMG319 and AZD8835 decreased p-Akt expression after BmNPV infection. These results suggest that AZD8835 has application potential in sericulture.