bluuebunny/crossref_metadata_2025_split huggingface dataset:
Parenteral nutrition use in children with cancer
Authors: McGrath Kathleen H. 
Published: September 2019

AbstractMultiple disease and treatment‐related factors contribute to intestinal insult and influence the nutritional status of children with cancer. Many children with cancer will experience intestinal dysfunction during their cancer journey and children with cancer are a common referral group for inpatient parenteral nutrition. Appropriate use of parenteral nutrition in children with cancer and intestinal failure may alleviate malnutrition and associated risks. However, proper selection of patients, correct parenteral nutrition prescription, and close monitoring is important to avoid unnecessary intestinal failure or parenteral nutrition–related complications, minimize long‐term nutritional sequelae or additional costs to health services, and optimize intestinal rehabilitation.
Applications of Quantitative Systems Pharmacology in Model‐Informed Drug Discovery: Perspective on Impact and Opportunities
Authors: Bradshaw Erica L. , Spilker Mary E. , Zang Richard , Bansal Loveleena , He Handan , Jones Rhys D.O. , Le Kha , Penney Mark , Schuck Edgar , Topp Brian , Tsai Alice , Xu Christine , Nijsen Marjoleen J.M.A. , Chan Jason R. 
Published: September 2019

AbstractQuantitative systems pharmacology (QSP) approaches have been increasingly applied in the pharmaceutical since the landmark white paper published in 2011 by a National Institutes of Health working group brought attention to the discipline. In this perspective, we discuss QSP in the context of other modeling approaches and highlight the impact of QSP across various stages of drug development and therapeutic areas. We discuss challenges to the field as well as future opportunities.
Naphthalene Based Amide‐Imine Derivative and its Dinuclear Vanadium Complex: Structures, Atmospheric CO2 Fixation and Theoretical Support
Authors: Ta Sabyasachi , Ghosh Milan , Molla Rostam Ali , Ghosh Subhasis , Islam Manirul , Brandão Paula , Félix Vítor , Das Debasis 
Published: September 2019

AbstractThe oxo‐vanadium(V) complex (1) derived from an amide‐imine conjugate, (E)‐N′‐(4‐(diethylamino)‐2‐hydroxybenzylidene)‐2‐(naphthalen‐1‐yl)acetohydrazide (H2L1) is exploited as catalyst for arresting atmospheric CO2 to organic cyclic carbonate by reacting with epoxide. The H2L1 is prepared by facile condensation of 2‐(naphthalen‐1‐yl)acetohydrazide (AC) and 4‐(diethylamino)‐2‐hydroxybenzaldehyde in good yield. The 1 is characterized by single crystal X‐ray diffraction, FTIR and absorption spectroscopic studies.
Iron‐Porphyrin/Cysteine/PEG as Pseudo‐Chloroperoxidase Nanozyme
Authors: Sajadimehr Yazdan , Moosavi‐Movahedi Zainab , Haghighi Mohsen Golbon , Miyardan Ahmad Babaei , Nourisefat Maryam , Moosavi‐Movahedi Ali Akbar 
Published: September 2019

AbstractPorphyrins can be widely used as active‐site biocomplexes, where biomimetic synthetic metal porphyrin is considered as being pseudo‐enzyme. The system consisted of porphyrin‐metal‐cysteine (Cys) complex and PEG polymer or mixed SDS/DTAB surfactants has used to model native chloroperoxidase (CLP). Metal‐tetra(2‐pyridyl)porphyrins (M‐TPP) as more potent than heme (native active‐site) were designed and synthesized based on lowering Michaeilis‐Menten parameter. Fe‐TTP has the maximum CLP activity among central metal including iron(+3), manganese(+3) and zinc(+2). Triple‐component: Fe‐TPP/Cys/PEG, indicated most efficient “nanozyme” toward native CLP efficiency. It can be seen that porphyrin hydrophobicity varies by changing central metal, detected via Thioflavin T fluorescence method such as Fe(+3)> Mn(+3)> Zn(+2) attributed to charge transfer between π‐electron and central metal. Dynamic light scattering indicates that the addition of Fe‐TPP/Cys, as PEG absorbent nucleus, causes nano‐particle creation. Transmission electron microscopy illustrated multi‐holes vesicular Fe‐TPP/Cys/PEG nanozyme that causes more efficiency via higher specific surface area for substrate trap comparing one‐hole vesicular Fe‐TPP/Cys/SDS/DTAB biocatalyst. Presence of Fe‐TPP/Cys active‐site inside nanozyme was confirmed by UV‐Visible spectroscopy as well as Circular dichroism. Differential scanning calorimetry indicates more single colloid structure for PEG nanozyme than attributed SDS/DTAB biocatalyst.
Phenomenal Observation of Attractive Intermolecular CH⋯HC Interaction in a Mercury (II) Complex: An Experimental and First‐Principles Study
Authors: Khavasi Hamid Reza , Balmohammadi Yaser , Naghavi S. Shahab 
Published: September 2019

AbstractThe nature of the attractive intermolecular C−H…H−C interaction, which could affect the crystal packing and solid‐state molecular structure, is yet unknown. Here, a novel mercury (II) complex includingN‐(2‐biphenyl)pyrazine‐2‐carboxamide ligand, one such system, has been synthesized and characterized by a single crystal X‐ray diffraction. The existence of attractive intermolecular C−H⋯H−C interaction (‐2.64 to −9.30 kj/mol depending on computational levels) is a notable feature in the crystal packing of this complex, which is the first observation ofintermolecularC−H⋯H−C interaction in a metal complex. From crystallographic data, this contact has a distance of 2.172 Å which is 9.5% shorter than the sum of the van der Waals radii of two hydrogen atoms, which is the primary condition of having intermolecular interactions. We study the nature C−H…H−C interaction in the synthesized mercury (II) complex using periodic/non‐periodic density functional theory in conjunction with quantum theory of atoms in molecules, non‐covalent interaction reduced density gradient method, natural bond orbital, and energy decomposition analysis tools. Our results suggest that C−H⋯H−C interaction has closed‐shell, donor‐acceptor, and van der Waals nature.
An Unexplored Lewis Acidic Catalytic System for Synthesis of Pyrazole and its Biaryls Derivatives with Antimicrobial Activities through Cycloaddition‐Iodination‐Suzuki Reaction
Authors: Konwar Manashjyoti , Phukan Parmita , Chaliha Amrita K. , Buragohain Alak K. , Damarla Krishnaiah , Gogoi Dipshikha , Kumar Arvind , Sarma Diganta 
Published: September 2019

AbstractHere an environmentally friendly process has been developed for the synthesis of pyrazole and its derivatives through cycloaddition‐iodination‐Suzuki type reaction by the use of lithium perchlorate as a Lewis acid catalyst. The synthetic pathway involves the synthesis of pyrazoles with various electron donating and electron withdrawing functional groups containing hydrazines and 1,3‐diketones (70‐95% yields); then one step formation of 4‐iodo‐pyrazoles (59% yield) followed by modification via palladium catalyzed Suzuki‐Miyaura cross coupling reaction to obtain the desired biaryls substituted pyrazoles under mild reaction conditions with high efficiency and product purity (53‐70% yields). The biological activity was evaluated through in vitro analysis towards the antimicrobial activities against the growth of Staphylococcus Aureus (for Gram positive) and Pseudomonas Aeruginosa (for Gram negative) with minimum inhibitory concentration (MIC) values ranging from 225 to 850 μg/ml. Molecular docking studies of the compounds into the active site of thymidylate kinase receptor of Pseudomonas Aeruginosa PAO1 revealed notable information on the probable binding interaction.
Ethyl‐substituted Thioflavin T as a Fluorescent Probe for Detecting the Conformation of Transferrin
Authors: Fu Yao , Shi Lei , Zhao Zheng , Yang Dawei , Li Qian , Tang Yalin , Zhang Xiufeng 
Published: September 2019

AbstractHuman serum transferrin (hTf) is found that can be used as novel drug active targeted vector, which have broad application prospects in the field of tumor‐targeted therapeutics. A new method to recognize human transferrin (hTf) conformations was developed using ThT−E. ThT−E with three ethyl functional groups has better hydrophobicity than ThT, which can better recognize transferrin and achieve detection of the open conformation of Tf (apo‐Tf) against the closed one (holo‐Tf). In this study, ThT−E and ThT with similar main core structures were selected to evaluate the effect of heterocycles on hTf binding by spectroscopic methods, and a more excellent fluorescent probe ThT−E was selected for the recognition of transferrin conformation. And ThT−E has a detection limit of 0.27 μM for apo‐Tf. This study provides a theoretical basis for ThT−E as a biomolecular probe for detecting the mutual conversion of two conformational proteins.
Poly (amic acid) Salt‐stabilized Au‐Ag Alloy Nanoparticles as Efficient and Recyclable Quasi‐homogeneous Catalysts for the Imines Synthesis from Alcohols and Amines in Water
Authors: Xu Jiali , Luo Faguo , Li Jun , Yang Ke , Li Hengfeng 
Published: September 2019

AbstractWater‐soluble Au−Ag bimetallic nanoparticles with different Au/Ag molar ratios stabilized by poly (amic acid) salt (PAAS) were synthesized by a one‐pot method and characterized by ultraviolet‐visible spectrophotometer (UV‐vis), X‐ray diffractometer (XRD), X‐ray photoelectron spectroscope (XPS) and High‐Angle Annular Dark Field scanning transmission electron microscope (HAADF‐STEM). The Au−Ag/PAAS catalysts displayed high activity for the aerobic oxidative coupling reaction of alcohols and amines in water. Attributing to the synergistic effect between Au and Ag, the activity of the bimetallic catalysts was superior to that of the corresponding monometallic catalysts. The catalyst with an Au/Ag molar ratio of 6/1 showed the best catalytic performance, which could be easily recovered and reused without significant loss of activity for over 5 times due to the pH response of PAAS.
Effect of Cross‐Linker in Poly(N‐Isopropyl Acrylamide)‐Grafted‐Gelatin Gels Prepared by Microwave‐Assisted Synthesis
Authors: García‐Peñas Alberto , Sharma Gaurav , Kumar Amit , Galluzzi Massimiliano , Du Lei , Stadler Florian J. 
Published: September 2019

AbstractThe combination of thermoresponsive polymers with natural biomaterials can extend the properties portfolio, especially in the field of biomedicine, where a great cell adhesiveness and biodegradation is necessary for bone regeneration. The poly(N‐isopropylacrylamide)‐grafted‐gelatin gels were already reported where several synthetic parameters, such as polymer or gelatin were varied and final properties were studied. Nevertheless, the ratio of the cross‐linker was always the same, and consequently, their properties were not analyzed yet. There are various preparation methods of these systems but microwave synthesis was not deeply studied, and consequently, important benefits can be obtained due to its efficiency and time saving. In this work, we modified the ratio of cross‐linker and important changes are observed in the thermoresponsive and mechanical properties tested by calorimetry, thermogravimetry, rheology, and atomic force microscopy. The amount of cross‐linker modulates the homogeneity of the resulting gels, and consequently, the lower critical solution temperature, the absorption of water into surfaces and the mechanical behavior of the new materials.
Smart Lipid Nanotubes for Easy Formation of Gold‐Lipid Hybrid Nanotubes and Tunable Gold Superstructures
Authors: Unsal Hande , Kalaycioglu Gokce D. , Aydogan Nihal , Karakuscu Nazli 
Published: September 2019

AbstractOrganic‐inorganic hybrid nanotubes are highly functional and interesting materials. However, their formation generally requires reducing agents, high temperatures, special procedures, organic solvents etc. Here, using a simple concept based on engineering and materials design, we fabricated stimuli‐responsive lipid‐gold hybrid nanotubes. Self‐assembled lipid nanotubes, made from specially designed AQua molecules, are used as the nucleation sites. Well‐coated hybrid nanotubes are obtained by the in‐situ formation of gold nanoparticles on the nanotubes. The AQua molecule itself, without any other additives, reduces and stabilizes the gold nanoparticles. The nanoparticle coating degrees on the lipid nanotubes can be adjusted by varying the temperature, pH, and/or HAuCl4 concentration. In addition to hybrid nanotubes, stimuli‐responsive gold nano‐(wires, pompoms, and cubes) and polyhedrons are formed at specific conditions. Varying the pH results in a reversible change of gold nanowires to polyhedrons.
C‐C Bond Cleavage by the Reaction of Cyclic Amines or Indoles with Activated Olefins: A Redox‐Neutral Mechanism for the Reducing Action of Tetrahydroisoquinolines
Authors: Rahman Iftakur , Deka Bhaskar , Deb Mohit L. , Baruah Pranjal K. 
Published: September 2019

AbstractHere we report the C−C bond cleavage through the reaction of tetrahydroisoquinolines (THIQs) or indoles with activated olefins. THIQ reacts with olefins under catalyst‐ and solvent‐free condition resulting the formation of N‐benzyltetrahydroisoquinoline via the C−C bond cleavage followed by reduction of iminium ion. Here, THIQ behaves as a reducing agent. On the other hand, when indole is used in place of THIQ in presence of ceric ammonium nitrate as catalyst under solvent‐free condition, symmetrical bisindolylmethanes (BIMs) are obtained. The methodology could be further extended to synthesize unsymmetrical BIMs.
Selective Fabrication of an Electrochemical Sensor for Pb2+ Based on Poly(pyrrole‐co‐o–toluidine)/CoFe2O4 Nanocomposites
Authors: Katowah Dina F. , Hussein Mahmoud A. , Alam M. M. , Gabal M. A. , Sobahi T. R. , Asiri Abdullah M. , Uddin Jamal , Rahman Mohammed M. 
Published: September 2019

AbstractWe report the synthesis of a novel nanocomposites based Poly(pyrrole‐co‐o‐toluidine) copolymer and cobalt ferrite (CoFe2O4) as an electrochemical sensor for selective Pb2+detection. The general abbreviation of these new materials are given as P(Py‐co‐OT)/CF nanocomposites (P(Py‐co‐OT)/CF NCs). The synthesis was performed via in situ‐chemical oxidative polymerization method at different CoFe2O4 weight ratio (5%, 10%, 30%, 50% and 70%), whereas CoFe2O4 nanoparticle (NPs) was synthesized by an egg white method prior the nanocomposite formation. The structural, morphological, thermal, magnetic, electrical and electrochemical properties of pure P(Py‐co‐OT), CoFe2O4 and P(Py‐co‐OT)/CF NCs were characterized by XRD, FTIR, TGA‐DTG, SEM‐EDX, TEM, VSM and electrical conductivity. The results of XRD and FTIR confirmed the formation of P(Py‐co‐OT)/CF NCs with the component CoFe2O4 showing spinel structure. The analysis of TGA‐DTG presented that CoFe2O4 NPs improved the thermal stability of NCs indicated the presence of some interactions between the interface of P(Py‐co‐OT) and CoFe2O4 NPs, which affects the chemical and physical properties of the NCs. The ac conductivity was also examined as a function of temperature. The measures showed a decrease in the conductivity of NCs when increasing the insulating CoFe2O4 NPs contents. A cost‐effective and reliable electrochemical sensor selective to Pb2+ ion was fabricated using P(Py‐co‐OT)/CF NCs on glassy carbon (GCE). It was found that the P(Py‐co‐OT)/CF10 NCs exhibit excellent detection of Pb2+ ion. The proposed Pb2+ ion sensor was performed linearly over the large concentration range of 0.1 nM ∼ 0.01 mM labelled as linear dynamic range (LDR). The sensitivity as well as detection limit were estimated to be 22.39 μAμM−1cm−2 and 42.39 ±2.12 pM, respectively. The desired ionic sensor‐based on P(Py‐co‐OT)/CF10 NCs/binder/GCE was found as efficient to detect Pb2+ ion in environmental and biological samples significantly. The analytical sensor performances such as reproducibility, sensitivity, stability, validation, and response time were reliable and significant.
Regioisomers of Mononitro‐ and Monoamino‐A2B‐Corroles: Synthesis and Unusual Luminescence Behavior
Authors: Semenishyn Nikolay N. , Ognichenko Liudmyla N. , Smola Serhii S. , Rusakova Nataliia V. 
Published: September 2019

AbstractPosition isomers of mono‐nitrophenyl‐ and monoaminophenyl‐corroles of A2B type have been synthesized. Their emission properties have been studied and compared to known data. It has been found that their emission strongly depends on several factors: electronic nature of the substituent, its position at the phenyl group and solvent polarity. Two independent theoretical approaches TD DFT and PM3 have been used for evaluation of main parameters (dipole moment, HOMO and LUMO energies) of the corroles. ortho‐Isomer of nitro‐corrole has particular emission properties – its emission profile is not familiar and an assumption for its structure features have been proposed.
Integral Privacy Compliant Statistics Computation
Authors: Senavirathne Navoda , Torra Vicenç 
Published: September 2019

Abstract

Data analysis is expected to provide accurate descriptions of the data. However, this is in opposition to privacy requirements when working with sensitive data. In this case, there is a need to ensure that no disclosure of sensitive information takes place by releasing the data analysis results. Therefore, privacy-preserving data analysis has become significant. Enforcing strict privacy guarantees can significantly distort data or the results of the data analysis, thus limiting their analytical utility (i.e., differential privacy). In an attempt to address this issue, in this paper we discuss how “integral privacy”; a re-sampling based privacy model; can be used to compute descriptive statistics of a given dataset with high utility. In integral privacy, privacy is achieved through the notion of stability, which leads to release of the least susceptible data analysis result towards the changes in the input dataset. Here, stability is explained by the relative frequency of different generators (re-samples of data) that lead to the same data analysis results. In this work, we compare the results of integrally private statistics with respect to different theoretical data distributions and real world data with differing parameters. Moreover, the results are compared with statistics obtained through differential privacy. Finally, through empirical analysis, it is shown that the integral privacy based approach has high utility and robustness compared to differential privacy. Due to the computational complexity of the method we propose that integral privacy to be more suitable towards small datasets where differential privacy performs poorly. However, adopting an efficient re-sampling mechanism can further improve the computational efficiency in terms of integral privacy.
Why people donate their brain to science: a systematic review
Authors: Lin Meng-Jiun Penny , Jowsey Tanisha , Curtis Maurice A. 
Published: September 2019

Abstract
The acquisition of brain tissue for research purposes is an important endeavour in research on ageing, pathological diagnosis, and the advancement of treatment of neurological or neurodegenerative diseases. While some tissue samples can be obtained from a living patient, the procurement of a whole brain requires the donation from people after their death. In order to promote positive attitudes towards brain donation, it is essential to understand why people do or do not donate their brain to medical research. In 2018 we undertook a systematic review of the international literature concerning people’s attitudes, motivations, and feelings about brain donation. Five electronic databases were searched: Scopus, PsycINFO, Embase, Medline, and Google Scholar. Search terms included: (“brain donor*” OR “brain donation” OR “brain banking” OR “banking on brain”) AND (attitude* OR motivation* OR decision*”) AND (LIMIT-TO “human”) AND (LIMIT-TO (LANGUAGE, “English”)). Articles were analysed using the Framework for Assessing Qualitative Evaluations and a meta-ethnographic approach. Fourteen articles were included for review. The findings suggest four universal factors informing a person’s decision to donate their brain: (1) contextual knowledge, (2) conceptual understandings, (3) family/friends matter, and (4) personal experience, time and process. The findings also indicate that the way healthcare professionals present themselves can influence people’s feelings and attitudes towards brain donation. Healthcare and research professionals who are involved in brain donation processes must be mindful of the complex and multiple factors that influence donation outcomes. Effective and sensitive communication with potential donors and their family/friends is paramount.
On a Possibly Pure Set-Theoretic Contribution to Black Hole Entropy
Authors: Etesi Gábor 
Published: September 2019

Abstract
Continuity as appears to us immediately by intuition (in the flow of time and in motion) differs from its current formalization, the arithmetical continuum or equivalently the set of real numbers used in modern mathematical analysis. Motivated by the known mathematical and physical problems arising from this formalization of the continuum, our aim in this paper is twofold. Firstly, by interpreting Chaitin’s variant of Gödel’s first incompleteness theorem as an inherent uncertainty or fuzziness of the arithmetical continuum, a formal set-theoretic entropy is assigned to the arithmetical continuum. Secondly, by analyzing Noether’s theorem on symmetries and conserved quantities, we argue that whenever the four dimensional space-time continuum containing a single, stationary, asymptotically flat black hole is modeled by the arithmetical continuum in the mathematical formulation of general relativity, the hidden set-theoretic entropy of this latter structure reveals itself as the entropy of the black hole (proportional to the area of its “instantaneous” event horizon), indicating that this apparently physical quantity might have a pure set-theoretic origin, too.
Need satisfaction and need frustration as distinct and potentially co-occurring constructs: Need profiles examined in physical education and sport
Authors: Warburton Victoria E. , Wang John C. K. , Bartholomew Kimberley J. , Tuff Rebecca L. , Bishop Krystal C. M. 
Published: September 2019

Abstract
We explored the combined relationships between need satisfaction and need frustration and their simultaneous associations with motivation, well-being, and ill-being. Data from two cross-sectional samples that represent different physical activity contexts, physical education (N = 274; Mage = 14.18 ± 1.42 years) and leisure-time sport (N = 160; Mage = 22.98 ± 8.79 years), are reported. The identification of distinctive subgroups (need profiles) which had unique associations with motivation, well-being, and ill-being provided evidence for the distinct, yet co-occurring nature of need satisfaction and need frustration and the asymmetrical relationship between need satisfaction and need frustration. Our results suggest that experiencing need satisfaction without need frustration was the most adaptive need profile. Experiences of need satisfaction partly countered the effects of need frustration on motivation, well-being, and ill-being. The current study enhances our understanding of people’s psychological need experiences, motivation, and psychological health though highlighting the importance of examining need satisfaction and need frustration in combination rather than isolation.