bluuebunny/crossref_metadata_2025 huggingface dataset:
The SAMe-TT2R2 Score Predicts Warfarin Control in an Australian Population with Atrial Fibrillation
Authors: Bernaitis Nijole , Clark Gemma , Kohja Sarah , Leong Stephanie , Anoopkumar-Dukie Shailendra
Published: June 2019

Background: Warfarin requires regular monitoring with the time in therapeutic range (TTR), a common indicator of control and TTR > 70% is indicative of efficient anticoagulation. The SAMe-TT2R2 (sex, age, medical history, treatment, tobacco use, race) model has been utilised as a predictor of warfarin control, with a score ≥ 2 indicative of poor control. However, it has been suggested that race may be over-represented in this model. To date, no Australian studies have applied this model, possibly because race is not routinely recorded. Therefore, the aim of this study was to apply the SAMe-TT2R2 model in an Australian population on warfarin managed by both a warfarin care program (WCP) and general practitioner (GP). Methods: Retrospective data was collected for patients receiving warfarin via a WCP in Queensland and whilst being managed by a GP. Patient data was used to calculate the SAMe-TT2R2 score and the TTR for each patient. Mean TTR was used for analysis and comparison with the categorised SAMe-TT2R2 score. Results: Of the 3911 patients managed by a WCP, there was a significantly lower mean TTR for patients with a SAMe-TT2R2 score ≥ 2 compared to 0–1 (78.6 ± 10.7% vs. 80.9 ± 9.5%, p < 0.0001). Of these patients, 200 were analysed whilst managed by a GP and the categorised SAMe-TT2R2 score did not result in a statistically different mean TTR (69.3 ± 16.3% with 0–1 vs. 63.6 ± 15.0% with ≥2, p = 0.089), but a score ≥2 differentiated patients with a TTR less than 65%. Conclusions: The SAMe-TT2R2 model differentiated Australian patients with reduced warfarin control, despite the exclusion of race. In Australia, the SAMe-TT2R2 score could assist clinicians in identifying Australian patients who may obtain reduced warfarin control and benefit from additional interventions such as a dedicated WCP.
The Effect of Donors’ Demographic Characteristics in Renal Function Post-Living Kidney Donation. Analysis of a UK Single Centre Cohort
Authors: Bellini Maria Irene , Charalampidis Sotiris , Stratigos Ioannis , Dor Frank J.M.F. , Papalois Vassilios
Published: June 2019

Introduction: There is a great need to increase the organ donor pool, particularly for living donors. This study analyses the difference in post-living donation kidney function according to pre-donation characteristics of age, genetic relationship with the recipient, sex, ethnicity, and Body Mass Index (BMI). Methods: Retrospective single centre analysis of the trajectory of estimated Glomerular Filtration Rate (eGFR) post-living kidney donation, as a measure of kidney function. Mean eGFR of the different groups was compared at 6 months and during the 60 months follow up. Results: Mean age was 46 ± 13 years, 57% were female, and 60% Caucasian. Mean BMI was 27 ± 5 kg/m2, with more than a quarter of the cohort having a BMI > 30 (26%), and the majority of the donors genetically related to their recipients (56%). The higher decline rate in eGFR was at 6 months after donation, with female sex, non-Caucasian ethnicity, and age lower than 60 years being independently associated with higher recovery in kidney function (p < 0.05). In the 60 months follow up, older age, genetic relationship with the recipient, and male sex led to higher percentual difference in eGFR post-donation. Conclusion: In this study, with a high proportion of high BMI living kidney donors, female sex, age lower than 60 years, and non-genetic relationship with recipient were persistently associated with higher increase in post-donation kidney function. Ethnicity and BMI, per se, should not be a barrier to increasing the living donor kidney pool.
Seismic Dynamics of Pipeline Buried in Dense Seabed Foundation
Authors: Zhang Yan , Ye Jianhong , He Kunpeng , Chen Songgui
Published: June 2019

Submarine pipeline is a type of important infrastructure in petroleum industry used for transporting crude oil or natural gas. However, submarine pipelines constructed in high seismic intensity zones are vulnerable of attacks from seismic waves. It is important and meaningful in engineering design to comprehensively understand the seismic wave-induced dynamics characteristics of submarine pipelines. In this study, taking the coupled numerical model FSSI-CAS 2D as the tool, the seismic dynamics of a submarine steel pipeline buried in dense soil is investigated. Computational results indicate that submarine pipeline buried in dense seabed soil strongly responds to seismic wave. The peak acceleration could be double of that of input seismic wave. There is no residual pore pressure in the dense seabed. Significant resonance of the pipeline is observed in horizontal direction. Comparative study shows that the lateral boundary condition which can avoid wave reflection on it, such as laminar boundary and absorbing boundary should be used for seabed foundation domain in computation. Finally, it is proven that the coupled numerical model FSSI-CAS 2D is applicable to evaluate the seismic dynamics of submarine pipeline.
“My Child Is a Perfect Bilingual”: Cognition, Emotions, and Affectivity in Heritage Language Transmission
Authors: Ivanova Olga
Published: June 2019

One of the key questions of studies on heritage language (HL) transmission is which factors most likely foster the intergenerational transmission of HL and more saliently favor its acquisition in second-generation speakers. The present study explores the effect of the cognitive and affective disposition of first-generation speakers on the subjective HL proficiency level in the second generation of Russian-speaking immigrants in the town of Salamanca, central Spain. Based on a scalar questionnaire which enquires into the language practices, language attitudes and language motivations of the first-generation speakers, the study analyzes the effect of self-categorization, attitudes towards HL utility, and strategies of HL intergenerational transmission in ten mixed families. The main results of the study show that positive HL affectivity is key to assuring proficient HL acquisition in second-generation speakers, while negative HL affectivity systematically drives unbalanced Spanish–Russian bilingualism in children. The final results are consistent with those of other recent studies on affectivity in HL and suggest the importance of positive attitudes towards HL in its transmission.
Molecular Diversity and Network Complexity in Growing Protocells
Authors: Kamimura Atsushi , Kaneko Kunihiko
Published: June 2019

A great variety of molecular components is encapsulated in cells. Each of these components is replicated for cell reproduction. To address the essential role of the huge diversity of cellular components, we studied a model of protocells that convert resources into catalysts with the aid of a catalytic reaction network. As the resources were limited, the diversity in the intracellular components was found to be increased to allow the use of diverse resources for cellular growth. A scaling relation was demonstrated between resource abundances and molecular diversity. In the present study, we examined how the molecular species diversify and how complex catalytic reaction networks develop through an evolutionary course. At some generations, molecular species first appear as parasites that do not contribute to the replication of other molecules. Later, the species turn into host species that contribute to the replication of other species, with further diversification of molecular species. Thus, a complex joint network evolves with this successive increase in species. The present study sheds new light on the origin of molecular diversity and complex reaction networks at the primitive stage of a cell.
A Simplified Computational Strategy Focused on Resin Damage to Study Matrix Cracking of The Cross-Ply Laminates Under Uniaxial Tension Load
Authors: Sun Liangliang , Wang Jihui , Hu Haixiao , Ni Aiqing
Published: June 2019

Transverse cracking is probably the first and most dominant mode of damage in composite materials. In this paper, transverse cracking of cross-ply [02/90n]s (n = 2,3,4) laminates under uniaxial tension load was studied by means of experimental and numerical methods. In the numerical simulations, a simplified computational strategy only focusing on the damage of the resin was proposed and the mechanical response of the cracking cross-ply laminates was studied by finite element analysis of multi-scale representative volume elements (RVEs). In the RVEs, the longitudinal 0° plies were represented by macro-scale, homogeneous, orthotropic elastic solids while the 90° plies were modeled by the discrete fibers and the surrounding matrix resin in micro-scale. Based on researching the critical longitudinal mechanical strain ε x which initiates the cracks, the in-situ transverse ply strength and the stiffness degradation of the transverse plies, the simplified computational strategy proposed was proven correct. In addition, the crack initiation is sensitive to residual stress. Higher process-induced residual stress levels are dangerous to laminates, leading to early crack initiation.
Novel Synthesis of Nitrogen-Containing Bio-Phenol Resin and Its Molten Salt Activation of Porous Carbon for Supercapacitor Electrode
Authors: Ai Tao , Wang Zhe , Zhang Haoran , Hong Fenghua , Yan Xin , Su Xinhua
Published: June 2019

Nitrogen hybridization is an attractive way to enhance the wettability and electric conductivity of porous carbon, which increases the capacitance of carbon-based supercapacitor, however, there is lack of low-cost methods to prepare the nitrogen-doped porous carbon materials. Herein, a novel facile nitrogen-containing bio-phenolic resin was synthesized by polymerization of the carbamate bio-oil, Phenol and paraformaldehyde. As a precursor of nitrogen-doped porous carbon, the nitrogen-containing bio-phenol resin was activated by the one-step molten-salt method. The resultant nitrogen-doped porous carbon showed a high specific surface area up to 1401 m2·g−1. As a supercapacitor electrode, the nitrogen-doped porous carbons showed specific capacitance of 159 F·g−1 at 0.5 A·g−1. It also exhibited high cyclic stability with 94.8% retention of the initial specific capacitance over 1000 charge-discharge cycles at 1.0 A·g−1. The results suggest that these nitrogen-containing bio-phenol resin provide a new source of nitrogen-doped porous carbon for high-performance supercapacitor electrodes.
Graphene Oxide Based Magnetic Nanocomposites with Polymers as Effective Bisphenol–A Nanoadsorbents
Authors: Rekos Kyriazis , Kampouraki Zoi-Christina , Sarafidis Charalampos , Samanidou Victoria , Deliyanni Eleni
Published: June 2019

Magnetic graphene oxide was impregnated with polymers for the preparation of nanocomposite adsorbents to be examined for the adsorptive removal of a typical endocrine disruptor, bisphenol–A (BPA) from aqueous solutions. The polymers used were polystyrene, chitosan and polyaniline. The nanocomposites prepared were characterized for their structure, morphology and surface chemistry. The nanocomposites presented an increase adsorptive activity for BPA at ambient conditions, compared to pure magnetic oxide, attributed to the synergistic effect of the polymers and the magnetic graphene oxide. The increased adsorption of BPA exhibited by the nanocomposites with chitosan and polyaniline could be attributed to the contribution of amine groups.
Experimental Characterization of the Coupling Stage of a Two-Stage Planetary Gearbox in Variable Operational Conditions
Authors: González-Cruz Claudia Aide , Ceccarelli Marco
Published: June 2019

This paper presents an experimental characterization of a two-stage planetary gearbox (TSPG) designed at the Laboratory of Robot Mechatronics (LARM2) in the University of Rome Tor Vergata. The TSPG operates differentially as function of the attached load and the internal friction forces caused for the contact between gears. Experiments under varying load conditions are developed in order to analyze the usefulness of the gearbox to avoid excessive torques on its internal elements. The analysis of the dynamic torques is presented as an indicator of stability in the gearbox operation. The results show that the actuation of the second operation stage reduces the torques 57% in the output shaft and 65% in the input shaft. The efficiency of the gearbox is estimated as 40% in presence of high internal friction forces.
Vibration-Based Experimental Identification of the Elastic Moduli Using Plate Specimens of the Olive Tree
Authors: Formato Andrea , Ianniello Domenico , Pellegrino Arcangelo , Villecco Francesco
Published: June 2019

Mechanical parameters of the olive wood plate have been computed by data inversion of vibrational experimental tests. A numerical-experimental method has allowed the evaluation of the two transverse shear moduli and the four in-plane moduli of a thick orthotropic olive tree plate. Therefore, the natural flexural vibration frequencies of olive trees plates have been evaluated by the impulse technique. For our purposes, we define the objective function as the difference between the numerical computation data and the experimental ones. The Levenberg–Marquardt algorithm was chosen as optimization strategy in order to minimize the matching error: the evaluation of the objective function has required a complete finite element simulation by using the ANSYS code. As input, we have used the uniaxial test data results obtained from the olive plates. The converged elastic moduli with n = 10 natural modes were E1 = 14.8 GPa, E2 = 1.04 GPa, G12 = 4.45 GPa, G23 = 4.02 GPa, G13 = 4.75 GPa, ν12 = 0.42, and ν13 = 0.42. The relative root mean square (RMS) errors between the experimental frequencies and the computed one is 9.40%. Then, it has been possible to obtain a good agreement between the measured and calculated frequencies. Therefore, it has been found that for plates of moderate thickness the reliability of the estimated values of the transverse shear moduli is good.
Modeling of Material Removal Rate and Surface Roughness Generated during Electro-Discharge Machining
Authors: Razeghiyadaki Amin , Molardi Carlo , Talamona Didier , Perveen Asma
Published: June 2019

This study reports on the numerical model development for the prediction of the material removal rate and surface roughness generated during electrical discharge machining (EDM). A simplified 2D numerical heat conduction equation along with additional assumptions, such as heat effect from previously generated crater on a subsequent crater and instantaneous evaporation of the workpiece, are considered. For the material removal rate, an axisymmetric rectangular domain was utilized, while for the surface roughness, a rectangular domain where every discharge resides at the end of previous crater was considered. Simulated results obtained by solving the heat equation based on a finite element scheme suggested that results are more realistic by considering instantaneous evaporation of the material from the workpiece and the effect of residual heat generated from each spark. Good agreement between our model and previously published data validated the newly proposed models and demonstrate that instantaneous evaporation, as well as residual heat, provide more realistic predictions of the EDM process.
Shift Scheduling with the Goal Programming Method: A Case Study in the Glass Industry
Authors: Kaçmaz Özlem , Alakaş Haci Mehmet , Eren Tamer
Published: June 2019

Nowadays, resource utilization and management are very important for businesses. They try to make a profit by providing high levels of efficiency from available sources. Their labor force is one of these sources. Therefore, scheduling based on personnel satisfaction has become an important problem in recent years. In this study, a case study was carried out in a glass factory in Ankara which has 7 department and 80 personnel. The aim of the study is to provide better service by distributing personnel to shifts in a fair and balanced manner. Assignment points are different for the departments where the personnel will work. Every personnel member is assigned to the department as best as possible. A goal programming method was used, and the results were better than those obtained using other methods.
Sequential Delivery of Dual Growth Factors from Injectable Chitosan-Based Composite Hydrogels
Authors: Min Qing , Liu Jiaoyan , Yu Xiaofeng , Zhang Yuchen , Wu Jiliang , Wan Ying
Published: June 2019

Local administration of platelet-derived growth factor-BB (PGDF-BB) and bone morphogenetic protein-2 (BMP-2) in a sequential release manner could substantially promote bone healing. To achieve this goal, a delivery system that could sustain the release of PGDF-BB and BMP-2 by way of temporal separation was developed. One type of PGDF-BB-encapsulated alginate microsphere and another type of BMP-2-encapsulated microsphere with a core-shell structure were respectively produced using emulsification methods. These two types of microspheres were then embedded into chitosan/glycerophosphate hydrogel for constructing composite gels. Some of them were found to be injectable at ambient temperature and had thermo-sensitive features near physiological temperature and pH. The optimally formulated composite gels showed the ability to control the release of PGDF-BB and BMP-2 in a sequential fashion in which PDGF-BB was released earlier than BMP-2. In vitro release patterns indicated that the release rates could be significantly regulated by varying the embedded amount of the factor-encapsulated microspheres, which can in turn mediate the temporal separation release interval between PGDF-BB and BMP-2. The released PDGF-BB and BMP-2 were detected to be bioactive based on their respective effects on Balb/c 3T3 and C2C12 cells. These results suggest that the presently developed composite gels have the potential for bone repair by synergistically utilizing the early chemotactic effect of PDGF-BB and the subsequent osteogenic and angiogenic functions of PDGF-BB and BMP-2.
Effects of Moderate- and High-Intensity Chronic Exercise on the Adiponectin Levels in Slow-Twitch and Fast-Twitch Muscles in Rats
Authors: Jiménez-Maldonado Alberto , Virgen-Ortiz Adolfo , Lemus Mónica , Castro-Rodríguez Elena , Cerna-Cortés Joel , Muñiz Jesús , Montero Sergio , Roces Elena
Published: June 2019

Background and objectives: Adipose tissue and skeletal muscle secrete adiponectin, a hormone abundantly secreted by adipocytes, that through the adiponectin receptor, regulate glucose and lipid metabolism. Adiponectin appears to protect skeletal muscles from inflammatory damage induced by oxidative stress. It has been suggested that decreased adiponectin levels could be associated with pathologic conditions, including obesity and diabetes. Furthermore, some studies suggest that exercise could have a beneficial effect by increasing adiponectin levels, but this observation remains controversial. It is also unknown if physical exercise modifies adiponectin expression in skeletal muscles. The aim of this study was to investigate the effect of chronic exercise on serum adiponectin and adiponectin expression in slow-twitch (soleus) and fast-twitch (plantaris) muscles in healthy rats. Materials and methods: Two-month-old male Wistar rats were randomly divided into three groups with n = 6 in each group: control (C), moderate-intensity training (MIT), and high-intensity training (HIT). The rats were conditioned to run on a treadmill for the 8-week period. Forty-eight hours after the last session, blood samples were collected for adiponectin measurements and total RNA was isolated from plantaris and soleus muscles to measure by RT-qPCR adiponectin receptor 1 and adiponectin mRNA expression level. Results: MIT and HIT groups had reduced adiponectin protein levels in serum and the plantaris muscle, but not changes in adiponectin protein were observed in the soleus muscle. No significant differences in Adiponectin receptor 1 (AdipoR1) gene expression were observed following intense or moderate exercise in either muscle group studied. Conclusions: Our study shows that decreasing levels of circulating adiponectin is a result of physical exercise and should not be generalized as a predictive marker of disease.
Preparation, Optimization, and In Vivo Evaluation of Nanoparticle-Based Formulation for Pulmonary Delivery of Anticancer Drug
Authors: Chishti Nazimuddin , Jagwani Satveer , Dhamecha Dinesh , Jalalpure Sunil , Dehghan Mohamed Hassan
Published: June 2019

Background and Oobjectives: Lung cancer, a pressing issue in present-day society due to its high prevalence and mortality rate, can be managed effectively by long-term delivery of anticancer agents encapsulated in nanoparticles in the form of inhalable dry powder. This approach is expected to be of strategic importance in the management of lung cancer and is a developing area in current research. In the present investigation, we report on the formulation and characterization of docetaxel inhalable nanoparticles as a viable alternative for effective treatment of non-small cell lung cancer as a long-term delivery choice. Materials and Methods: Poloxamer (PLX-188) coated poly(lactic-co-glycolic acid) (PLGA) nanoparticles containing docetaxel (DTX-NPs) were prepared by simple oil in water (o/w) single emulsification-solvent evaporation process. The nanoparticles were collected as pellet by centrifugation, dispersed in mannitol solution, and lyophilized to get dry powder. Results: Optimized DTX-NPs were smooth and spherical in morphology, had particle size around 200 nm, zeta potential around −36 mV, and entrapment efficiency of around 60%. The in vitro anticancer assay was assessed and it was observed that nanoparticle-based formulation exhibited enhanced cytotoxicity when compared to the free form of the drug post 48 h. On examining for in vitro drug release, slow but continuous release was seen until 96 h following Higuchi release kinetics. DTX-NPs were able to maintain their desired characteristics when studied at accelerated conditions of stability. Conclusions: In-vivo study indicated that the optimized nanoparticles were well retained in lungs and that the drug level could be maintained for a longer duration if given in the form of DTX-NPs by the pulmonary route. Thus, the non-invasive nature and target specificity of DTX-NPs paves the way for its future use as a pulmonary delivery for treating non-small cell lung cancer (NSCLC).
Effect Range of the Material Constraint-II. Interface Crack
Authors: Dai Yue , Yang Jie , Wang Lei
Published: June 2019

The selection of fracture behaviors used in the structure integrity assessment has significant implications on the accuracy of the assessment. The effect range of the material constraint is an important factor which effects the fracture behaviors of structures and exists in the different kinds of welded joints with the center crack. However, for the material constraint induced by an interface crack, which also appears widely in the welded joints, it is not clear whether the effect range exists or not. The further study of the effect range of the material constraint for the welded joints with interface crack is meaningful. Thus, in this study, different basic models with interface crack were designed, the fracture behaviors of these basic models under different material constraints were calculated, and the effect range of the material constraint induced by interface crack were studied. This study about the interface crack and the previous study about the center crack provide an additional basis for an accurate structure integrity assessment.
Accuracy and Surface Quality Improvements in the Manufacturing of Ti-6Al-4V Parts Using Hot Single Point Incremental Forming
Authors: Ortiz Mikel , Penalva Mariluz , Iriondo Edurne , López de Lacalle Luis Norberto
Published: June 2019

The present work focuses on the manufacturing of Ti-6Al-4V parts using hot single point incremental forming (SPIF), a non-conventional forming technology mainly oriented toward the fabrication of prototypes, spare parts, or very low volume series. In the used procedure, the entire sheet is heated and kept at uniform temperature while the tool incrementally forms the part, with the limited accuracy of the obtained parts being the major drawback of the process. Thus, this work proposes two approaches to improve the geometric accuracy of Ti-6Al-4V SPIF parts: (i) correct the tool path by applying an intelligent process model (IPM) that counteracts deviations associated with the springback, and (ii) skip overforming deviations associated with the deflection of the sheet along the perimeter of the part based on a design improvement. For this purpose, a generic asymmetric design that incorporates features of a typical aerospace Ti-6Al-4V part is used. The results point out the potential of both solutions to significantly improve the accuracy of the parts. The application of the IPM model leads to an accuracy improvement up to 49%, whereas a 25.4% improvement can be attributed to the addendum introduction. The geometric accuracy study includes the two finishing operations needed to obtain the part, namely decontamination and trimming.
Comparative Study of Chip Formation in Orthogonal and Oblique Slow-Rate Machining of EN 16MnCr5 Steel
Authors: Monkova Katarina , Monka Peter Pavol , Sekerakova Adriana , Hruzik Lumir , Burecek Adam , Urban Marek
Published: June 2019

In today’s unmanned productions systems, it is very important that the manufacturing processes are carried out efficiently and smoothly. Therefore, controlling chip formation becomes an essential issue to be dealt with. It can be said that the material removal from a workpiece using machining is based on the degradation of material cohesion made in a controlled manner. The aim of the study was to understand the chip formation mechanisms that can, during uncontrolled processes, result in the formation and propagation of microcracks on the machined surface and, as such, cause failure of a component during its operation. This article addresses some aspects of chip formation in the orthogonal and oblique slow-rate machining of EN 16MnCr5 steel. In order to avoid chip root deformation and its thermal influence on sample acquisition, that could cause the changes in the microstructure of material, a new reliable method for sample acquisition has been developed in this research. The results of the experiments have been statistically processed. The obtained dependencies have uncovered how the cutting tool geometry and cutting conditions influence a chip shape, temperature in cutting area, or microhardness according to Vickers in the area of shear angle.
Bubble Size Distribution Characteristics of a Jet-Stirring Coupling Flotation Device
Authors: Han Youli , Zhu Jinbo , Shen Liang , Zhou Wei , Ling Yunjia , Yang Xinyue , Wang Shuo , Dong Qiao
Published: June 2019

In this study, a new jet-stirring coupling flotation device that incorporates the advantages of three conventional flotation machines (specifically, Jameson cell, mechanical flotation cell, flotation column) was designed based on jet suction. The suction capacity of a double cosine self-aspirated nozzle utilized by the device was analyzed under different feeding pressures, and the effects of frother concentration, feeding pressure, suction capacity, and height of sampling location on the bubble size distribution (BSD) were investigated using a high-speed video system. It was found that a large amount of air was sucked into the flotation cell by the self-aspirated nozzle arranged in a non-submerged manner, which met the requirements of flotation in terms of the suction amount of air. The suction capacity showed a positive linear correlation with negative pressure inside the nozzle. When the Methyl isobutyl carbinol (MIBC) concentration reached the critical coalescence concentration (CCC), the bubble size stabilized at approximately 0.31 mm, which was smaller than the bubble size produced by the conventional flotation machine. This indicated that bubbles suitable for flotation were generated. D32 linearly decreased with increasing of feeding pressures and conversely increased with increasing suction capacities and sampling location heights, independent of the frother concentration.
Investigation of the Anticancer Activity of Coordination-Driven Self-AssembledTwo-Dimensional Ruthenium Metalla-Rectangle
Authors: Vardhan Harsh , Nafady Ayman , Al-Enizi Abdullah M. , Khandker Khalid , El-Sagher Hussein M. , Verma Gaurav , Acevedo-Duncan Mildred , Alotaibi Tawfiq M. , Ma Shengqian
Published: June 2019

Coordination-driven self-assembly is an effective synthetic tool for the construction of spatially and electronically tunable supramolecular coordination complexes (SCCs), which are useful in various applications. Herein, we report the synthesis of a two-dimensional discrete metalla-rectangle [(η6-p-cymene)4Ru4(C6H2O4)2(2)2](CF3SO3)4 (3) by the reaction of a dinuclear half-sandwich ruthenium (II) complex [Ru2(η6-p-cymene)2(C6H2O4)Cl2] (1) and bis-pyridyl amide linker (2) in the presence of AgO3SCF3. This cationic ruthenium metalla-rectangle (3) has been isolated as its triflate salt and characterized by analytical techniques including elemental analysis, Fourier-transform infrared spectroscopy (FT-IR), proton nuclear magnetic resonance spectroscopy (1H-NMR), carbon nuclear magnetic resonance spectroscopy (13C-NMR), 1H-1H correlation spectroscopy (COSY), 1H-1H nuclear Overhauser effect spectroscopy (NOESY), diffusion ordered spectroscopy (DOSY), and high-resolution electrospray ionization mass spectrometry (HR-ESI-MS). Significantly, the 2D cationic ruthenium metalla-rectangle showed better anticancer activity towards three different cell lines (A549, Caki-1 and Lovo) as compared with the parent ruthenium complex (1) and the commercially used drug, cisplatin.
Solvent-Dependent Structures of Natural Products Based on the Combined Use of DFT Calculations and 1H-NMR Chemical Shifts
Authors: Mari Saima H. , Varras Panayiotis C. , Atia-tul-Wahab  , Choudhary Iqbal M. , Siskos Michael G. , Gerothanassis Ioannis P.
Published: June 2019

Detailed solvent and temperature effects on the experimental 1H-NMR chemical shifts of the natural products chrysophanol (1), emodin (2), and physcion (3) are reported for the investigation of hydrogen bonding, solvation and conformation effects in solution. Very small chemical shift of │Δδ│ < 0.3 ppm and temperature coefficients │Δδ/ΔΤ│ ≤ 2.1 ppb/K were observed in DMSO-d6, acetone-d6 and CDCl3 for the C(1)–OH and C(8)–OH groups which demonstrate that they are involved in a strong intramolecular hydrogen bond. On the contrary, large chemical shift differences of 5.23 ppm at 298 K and Δδ/ΔΤ values in the range of −5.3 to −19.1 ppb/K between DMSO-d6 and CDCl3 were observed for the C(3)–OH group which demonstrate that the solvation state of the hydroxyl proton is a key factor in determining the value of the chemical shift. DFT calculated 1H-NMR chemical shifts, using various functionals and basis sets, the conductor-like polarizable continuum model, and discrete solute-solvent hydrogen bond interactions, were found to be in very good agreement with the experimental 1H-NMR chemical shifts even with computationally less demanding level of theory. The 1H-NMR chemical shifts of the OH groups which participate in intramolecular hydrogen bond are dependent on the conformational state of substituents and, thus, can be used as molecular sensors in conformational analysis. When the X-ray structures of chrysophanol (1), emodin (2), and physcion (3) were used as input geometries, the DFT-calculated 1H-NMR chemical shifts were shown to strongly deviate from the experimental chemical shifts and no functional dependence could be obtained. Comparison of the most important intramolecular data of the DFT calculated and the X-ray structures demonstrate significant differences for distances involving hydrogen atoms, most notably the intramolecular hydrogen bond O–H and C–H bond lengths which deviate by 0.152 tο 0.132 Å and 0.133 to 0.100 Å, respectively, in the two structural methods. Further differences were observed in the conformation of –OH, –CH3, and –OCH3 substituents.
Mytoxin B and Myrothecine A Induce Apoptosis in Human Hepatocarcinoma Cell Line SMMC-7721 via PI3K/Akt Signaling Pathway
Authors: Song Huiliang , Fu Yi , Wan Dan , Xia Wenjing , Lyu Fengwei , Liu Lijun , Shen Li
Published: June 2019

Trichothecene macrolides comprise a class of valuable leading compounds in developing anticancer drugs, however, there are few reports concerning their anticancer mechanisms, especially the anticancer mechanism of the 10,13-cyclotrichothecane derivatives that are found mainly in symbiotic fungi. In vitro anticancer activity of two trichothecene macrolides mytoxin B and myrothecine A against the human hepatocarcinoma cell line SMMC-7721 was investigated in the present study. MTT assay showed that mytoxin B and myrothecine A inhibited the proliferation of SMMC-7721 cells in dose- and time-dependent manners. Annexin V-FITC/PI dual staining assay revealed that mytoxin B and myrothecine A both could induce SMMC-7721 cells apoptosis in a dose-dependent manner. The decreased expression level of anti-apoptotic protein Bcl-2 and the increased expression level of pro-apoptotic protein Bax were observed apparently in Western blot analysis. The reduced ratio of Bcl-2/Bax further confirmed the apoptosis-inducing effect of mytoxin B and myrothecine A on SMMC-7721 cells. Moreover, the expression levels of caspases-3, -8, and -9, and cleaved caspases-3, -8, and -9 were all upregulated in both mytoxin B and myrothecine A-treated cells in Western blot analysis, which indicated that both compounds might induce SMMC-7721 cells apoptosis through not only the death receptor pathway but also the mitochondrial pathway. Finally, mytoxin B and myrothecine A were found to reduce the activity of PI3K/Akt signaling pathway that was similar to the effect of LY294002 (a potent and specific PI3K inhibitor), suggesting that both mytoxin B and myrothecine A might induce SMMC-7721 cells apoptosis via PI3K/Akt pathway.
Corona Isolation Method Matters: Capillary Electrophoresis Mass Spectrometry Based Comparison of Protein Corona Compositions Following On-Particle versus In-Solution or In-Gel Digestion
Authors: Faserl Klaus , Chetwynd Andrew J. , Lynch Iseult , Thorn James A. , Lindner Herbert H.
Published: June 2019

Increased understanding of the role of the nanomaterial protein corona in driving nanomaterial uptake into, and impacts on, cells and organisms, and the consequent need for characterization of the corona, has led to a flourishing of methods for isolation and analysis of the constituent proteins over the past decade. However, despite over 700 corona studies to date, very little is understood in terms of which methods provide the most precise and comprehensive characterization of the corona. With the increasing importance of the modeling of corona formation and its correlation with biological impacts, it is timely to properly characterize and validate the isolation approaches used to determine the protein corona. The current work introduces Capillary Electrophoresis with Electro Spray Ionization Mass Spectrometry (CESI-MS) as a novel method for protein corona characterizations and develops an on-particle tryptic digestion method, comparing peptide solubilization solutions and characterizing the recovery of proteins from the nanomaterial surface. The CESI-MS was compared to the gold standard nano-LC-MS for corona analysis and maintained a high degree of reproducibility, while increasing throughput by >3-fold. The on-particle digestion is compared to an in-solution digestion and an in-gel digestion of the protein corona. Interestingly, a range of different protein classes were found to be recovered to greater or lesser extents among the different methods. Apolipoproteins were detected at lower concentrations when a surfactant was used to solubilize peptides, whereas immunoglobulins in general have a high affinity for nanomaterials, and thus show lower recovery using on-particle digestion. The optimized on-particle digestion was validated using 6 nanomaterials and proved capable of recovering in excess of 97% of the protein corona. These are important factors to consider when designing corona studies and modeling corona formation and impacts, highlighting the significance of a comprehensive validation of nanomaterial corona analysis methods.
Heterostructured NiO/ZnO Nanorod Arrays with Significantly Enhanced H2S Sensing Performance
Authors: Ao Dongyi , Li Zhijie , Fu Yongqing , Tang Yongliang , Yan Shengnan , Zu Xiaotao
Published: June 2019

H2S gas sensors were fabricated using p-n heterojunctions of NiO/ZnO, in which the ZnO nanorod arrays were wrapped with NiO nanosheets via a hydrothermal synthesis method. When the H2S gas molecules were adsorbed and then oxidized on the ZnO surfaces, the free electrons were released. The increase in the electron concentration on the ZnO boosts the transport speed of the electrons on both sides of the NiO/ZnO p-n junction, which significantly improved the sensing performance and selectivity for H2S detection, if compared with sensors using the pure ZnO nanorod arrays. The response to 20 ppm of H2S was 21.3 at 160 °C for the heterostructured NiO/ZnO sensor, and the limit of detection was 0.1 ppm. We found that when the sensor was exposed to H2S at an operating temperature below 160 °C, the resistance of the sensor significantly decreased, indicating its n-type semiconductor nature, whereas when the operating temperature was above 160 °C, the resistance significantly increased, indicating its p-type semiconductor nature. The sensing mechanism of the NiO/ZnO heterostructured H2S gas sensor was discussed in detail.
Removal of Phenolic Compounds from Water Using Copper Ferrite Nanosphere Composites as Fenton Catalysts
Authors: Moreno-Castilla Carlos , López-Ramón María Victoria , Fontecha-Cámara María Ángeles , Álvarez Miguel A. , Mateus Lucía
Published: June 2019

Copper ferrites containing Cu+ ions can be highly active heterogeneous Fenton catalysts due to synergic effects between Fe and Cu ions. Therefore, a method of copper ferrite nanosphere (CFNS) synthesis was selected that also permits the formation of cuprite, obtaining a CFNS composite that was subsequently calcined up to 400 °C. Composites were tested as Fenton catalysts in the mineralization of phenol (PHE), p-nitrophenol (PNP) and p-aminophenol (PAP). Catalysts were characterized by transmission electron microscopy (TEM), scanning electron microscopy (SEM), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS) and magnetic measurements. Degradation of all phenols was practically complete at 95% total organic carbon (TOC) removal. Catalytic activity increased in the order PHE < PNP < PAP and decreased when the calcination temperature was raised; this order depended on the electronic effects of the substituents of phenols. The as-prepared CFNS showed the highest catalytic activity due to the presence of cubic copper ferrite and cuprite. The Cu+ surface concentration decreased after calcination at 200 °C, diminishing the catalytic activity. Cuprite alone showed a lower activity than the CFNS composite and the homogeneous Fenton reaction had almost no influence on its overall activity. CFNS activity decreased with its reutilization due to the disappearance of the cuprite phase. Degradation pathways are proposed for the phenols.
The Association between Dietary Magnesium Intake and Magnetic Resonance Parameters for Knee Osteoarthritis
Authors: Veronese Nicola , La Tegola Luciana , Caruso Maria Gabriella , Maggi Stefania , Guglielmi Giuseppe
Published: June 2019

The aim of the study was to evaluate the relationship between dietary magnesium (Mg) intake and prevalence of knee osteoarthritis (OA), a topic poorly explored in the literature. Overall, 783 people participating in the Osteoarthritis Initiative (59.8% females; mean age: 62.3 years) and having an MRI assessment were enrolled in this cross-sectional study. Mg intake was measured with a semi-quantitative food frequency questionnaire, and its association with knee OA was evaluated for an increased intake of 100 mg/day. Using an adjusted linear regression analysis, a higher Mg intake (i.e., increase of 100 mg/day) corresponded to a significant increase in mean cartilage thickness, cartilage volume at medial tibia, cartilage volume and mean cartilage thickness at central medial femur, and cartilage volume and mean cartilage thickness in the central medial tibiofemoral compartment. In conclusion, an increased Mg dietary intake is associated with a better knee cartilage architecture, also when adjusting for potential confounders, suggesting a potential role of Mg in the prevention and treatment of knee OA.
Terahertz Spectroscopy: An Investigation of the Structural Dynamics of Freeze-Dried Poly Lactic-co-glycolic Acid Microspheres
Authors: Shmool Talia A. , Hooper Philippa J. , Kaminski Schierle Gabriele S. , van der Walle Christopher F. , Zeitler J. Axel
Published: June 2019

Biodegradable poly lactic-co-glycolic acid (PLGA) microspheres can be used to encapsulate peptide and offer a promising drug-delivery vehicle. In this work we investigate the dynamics of PLGA microspheres prepared by freeze-drying and the molecular mobility at lower temperatures leading to the glass transition temperature, using temperature-variable terahertz time-domain spectroscopy (THz-TDS) experiments. The microspheres were prepared using a water-in-oil-in-water (w/o/w) double-emulsion technique and subsequent freeze-drying of the samples. Physical characterization was performed by morphology measurements, scanning electron microscopy, and helium pycnometry. The THz-TDS data show two distinct transition processes, T g , β in the range of 167–219 K, associated with local motions, and T g , α in the range of 313–330 K, associated with large-scale motions, for the microspheres examined. Using Fourier transform infrared spectroscopy measurements in the mid-infrared, we were able to characterize the interactions between a model polypeptide, exendin-4, and the PLGA copolymer. We observe a relationship between the experimentally determined T g , β and T g , α and free volume and microsphere dynamics.
Chemotherapy Based on Supramolecular Chemistry: A Promising Strategy in Cancer Therapy
Authors: Fahmy Sherif Ashraf , Brüßler Jana , Alawak Mohamad , El-Sayed Mayyada M. H. , Bakowsky Udo , Shoeib Tamer
Published: June 2019

Chemotherapeutic agents are considered one of the strategies in treating cancer. However, their use is faced by many challenges, such as poor water solubility leading to poor bioavailability and non-selective targeting of cancerous cells leading to diminished therapeutic actions and systemic adverse effects. Many approaches were adopted to overcome these drawbacks and to achieve the targeted delivery of the chemotherapeutic agents to the cancerous cells while minimizing adverse effects. Recently, supramolecular systems such as macrocycles have gained attention in the field of cancer therapy for being able to encapsulate different anticancer drugs via either host-guest complexation or self-assembly leading to a myriad of advantages. This review highlights the most recent studies concerned with the design of such novel systems for cancer therapy.
Diversification of African Tree Legumes in Miombo–Mopane Woodlands
Authors: Maquia Ivete , Catarino Silvia , Pena Ana R. , Brito Denise R.A. , Ribeiro Natasha. S. , Romeiras Maria M. , Ribeiro-Barros Ana I.
Published: June 2019

The southern African Miombo and Mopane ecoregions constitute a unique repository of plant diversity whose diversification and evolutionary history is still understudied. In this work, we assessed the diversity, distribution, and conservation status of Miombo and Mopane tree legumes within the Zambezian phytoregion. Data were retrieved from several plant and gene databases and phylogenetic analyses were performed based on genetic barcodes. Seventy-eight species (74 from Miombo and 23 from Mopane, 19 common to both ecoregions) have been scored. Species diversity was high within both ecoregions, but information about the actual conservation status is scarce and available only for ca. 15% of the species. Results of phylogenetic analyses were consistent with current legume classification but did not allow us to draw any conclusion regarding the evolutionary history of Miombo and Mopane tree legumes. Future studies are proposed to dissect the diversity and structure of key species in order to consolidate the network of conservation areas.
The Copper Amine Oxidase AtCuAOδ Participates in Abscisic Acid-Induced Stomatal Closure in Arabidopsis
Authors: Fraudentali Ilaria , Ghuge Sandip A. , Carucci Andrea , Tavladoraki Paraskevi , Angelini Riccardo , Cona Alessandra , Rodrigues-Pousada Renato A.
Published: June 2019

Plant copper amine oxidases (CuAOs) are involved in wound healing, defense against pathogens, methyl-jasmonate-induced protoxylem differentiation, and abscisic acid (ABA)-induced stomatal closure. In the present study, we investigated the role of the Arabidopsis thaliana CuAOδ (AtCuAOδ; At4g12290) in the ABA-mediated stomatal closure by genetic and pharmacological approaches. Obtained data show that AtCuAOδ is up-regulated by ABA and that two Atcuaoδ T-DNA insertional mutants are less responsive to this hormone, showing reduced ABA-mediated stomatal closure and H2O2 accumulation in guard cells as compared to the wild-type (WT) plants. Furthermore, CuAO inhibitors, as well as the hydrogen peroxide (H2O2) scavenger N,N1-dimethylthiourea, reversed most of the ABA-induced stomatal closure in WT plants. Consistently, AtCuAOδ over-expressing transgenic plants display a constitutively increased stomatal closure and increased H2O2 production compared to WT plants. Our data suggest that AtCuAOδ is involved in the H2O2 production related to ABA-induced stomatal closure.
Predicting Motor Insurance Claims Using Telematics Data—XGBoost versus Logistic Regression
Authors: Pesantez-Narvaez Jessica , Guillen Montserrat , Alcañiz Manuela
Published: June 2019

XGBoost is recognized as an algorithm with exceptional predictive capacity. Models for a binary response indicating the existence of accident claims versus no claims can be used to identify the determinants of traffic accidents. This study compared the relative performances of logistic regression and XGBoost approaches for predicting the existence of accident claims using telematics data. The dataset contained information from an insurance company about the individuals’ driving patterns—including total annual distance driven and percentage of total distance driven in urban areas. Our findings showed that logistic regression is a suitable model given its interpretability and good predictive capacity. XGBoost requires numerous model-tuning procedures to match the predictive performance of the logistic regression model and greater effort as regards to interpretation.