bluuebunny/crossref_metadata_2025_split huggingface dataset:
Cubane, Bicyclo[1.1.1]pentane and Bicyclo[2.2.2]octane: Impact and Thermal Sensitiveness of Carboxyl‐, Hydroxymethyl‐ and Iodo‐substituents
Authors: Dallaston Madeleine A. , Houston Sevan D. , Williams Craig M. 
Published: August 2020

AbstractWith the burgeoning interest in cage motifs for bioactive molecule discovery, and the recent disclosure of 1,4‐cubane‐dicarboxylic acid impact sensitivity, more research into the safety profiles of cage scaffolds is required. Therefore, the impact sensitivity and thermal decomposition behavior of judiciously selected starting materials and synthetic intermediates of cubane, bicyclo[1.1.1]pentane (BCP), and bicyclo[2.2.2]octane (BCO) were evaluated via hammer test and sealed cell differential scanning calorimetry, respectively. Iodo‐substituted systems were found to be more impact sensitive, whereas hydroxymethyl substitution led to more rapid thermodecomposition. Cubane was more likely to be impact sensitive with these substituents, followed by BCP, whereas all BCOs were unresponsive. The majority of derivatives were placed substantially above Yoshida thresholds—a computational indicator of sensitivity.
Entropic Mixing Allows Monomeric‐Like Absorption in Neat BODIPY Films
Authors: Schäfer Clara , Mony Jürgen , Olsson Thomas , Börjesson Karl 
Published: August 2020

AbstractIntermolecular interactions play a crucial role in materials chemistry because they govern thin film morphology. The photophysical properties of films of organic dyes are highly sensitive to the local environment, and a considerable effort has therefore been dedicated to engineering the morphology of organic thin films. Solubilizing side chains can successfully spatially separate chromophores, reducing detrimental intermolecular interactions. However, this strategy is also significantly decreasing achievable dye concentration. Here, five BODIPY derivatives containing small alkyl chains in the α‐position were synthesized and photophysically characterized. By blending two or more derivatives, the increase in entropy reduces aggregation and therefore produces films with extreme dye concentration and, at the same time almost solution like absorption properties. Such a film was placed inside an optical cavity and the achieved system was demonstrated to reach the strong exciton‐photon coupling regime by virtue of the achieved dye concentration and sharp absorption features of the film.
Photochemistry in Real Space: Batho‐ and Hypsochromism in the Water Dimer
Authors: Fernández‐Alarcón Alberto , Guevara‐Vela José Manuel , Casals‐Sainz José Luis , Costales Aurora , Francisco Evelio , Martín Pendás Ángel , Rocha Rinza Tomás 
Published: August 2020

AbstractThe development of chemical intuition in photochemistry faces several difficulties that result from the inadequacy of the one‐particle picture, the Born–Oppenheimer approximation, and other basic ideas used to build models. It is shown herein how real‐space approaches can be efficiently used to gain valuable insights in photochemistry through a simple example of red and blue shift effects: the double hypso‐ and bathochromic shifts in the low‐lying valence excited states of (H2O)2. It is demonstrated that 1) the use of these techniques allows the perturbative language used in the theory of intermolecular interactions, even in the strongly interacting short‐range regime, to be maintained; 2) one and only one molecule is photoexcited in each of the addressed excited states and 3) the electrostatic interaction between the in‐the‐cluster molecular dipoles provides a fairly intuitive rationalisation of the observed batho‐ and hypsochromism. The methods exploited and illustrated herein are able to maintain the individuality and properties of the interacting entities in a molecular aggregate, and thereby they allow chemical intuition in general states, at any geometry and using a broad variety of electronic structure methods to be kept and built.
Stimuli‐Sensitive Self‐Assembled Tubules Based on Lysine‐Derived Surfactants for Delivery of Antimicrobial Proteins
Authors: Oliveira Isabel S. , Machado Rui L. , Araújo Maria J. , Gomes Andreia C. , Marques Eduardo F. 
Published: August 2020

AbstractDrug delivery vectors based on amphiphiles have important features such as versatile physicochemical properties and stimuli‐responsiveness. Amino acid‐based surfactants are especially promising amphiphiles due to their enhanced biocompatibility compared to conventional surfactants. They can self‐organize into micelles, vesicles and complex hierarchical structures, such as fibers, twisted and coiled ribbons, and tubules. In this work, we investigated the self‐assembly and drug loading properties of a family of novel anionic double‐tailed lysine‐derived surfactants, with variable degree of tail length mismatch, designated as mLys10 and 10Lysn, where m and n are the number of carbon atoms in the tails. These surfactants form tubular aggregates with assorted morphologies in water that undergo gelation due to dense entanglement, as evidenced by light and electron microscopy. Lysozyme (LZM), an enzyme with antimicrobial properties, was selected as model protein for loading. After the characterization of the interfacial properties and phase behavior of the amphiphiles, the LZM‐loading ability of the tubules was investigated, under varying experimental conditions, to assess the efficiency of the aggregates as pH‐ and temperature‐sensitive nanocarriers. Further, the toxicological profile of the surfactants per se and surfactant/LZM hydrogels was obtained, using human skin fibroblasts (BJ‐5ta cell line). Overall, the results show that the tubule‐based hydrogels exhibit very interesting properties for the transport and controlled release of molecules of therapeutic interest.
Pd‐Catalyzed Directed Thiocyanation Reaction by C−H Bond Activation
Authors: Gao Mélissa , Chen Mu‐Yi , Pannecoucke Xavier , Jubault Philippe , Besset Tatiana 
Published: August 2020

AbstractThe Pd‐catalyzed directed thiocyanation reaction of arenes and heteroarenes by C−H bond activation was achieved. In the presence of an electrophilic SCN source, this original methodology offered an efficient tool to access a panel of functionalized thiocyanated compounds (21 examples, up to 78 % yield). Post‐functionalization reactions further demonstrated the synthetic utility of the approach by converting the SCN‐containing molecules into value‐added scaffolds.
Detection and Quantification of RNA Phosphorothioate Modifications Using Mass Spectrometry
Authors: Wu Ying , Zheng Ya Ying , Lin Qishan , Sheng Jia 
Published: August 2020

AbstractThis article describes a protocol for detecting and quantifying RNA phosphorothioate modifications in cellular RNA samples. Starting from solid‐phase synthesis of phosphorothioate RNA dinucleotides, followed by purification with reversed‐phase HPLC, phosphorothioate RNA dinucleotide standards are prepared for UPLC‐MS and LC‐MS/MS methods. RNA samples are extracted from cells using TRIzol reagent, then digested with a nuclease mixture and analyzed by mass spectrometry. UPLC‐MS is employed first to identify RNA phosphorothioate modifications. An optimized LC‐MS/MS method is then employed to quantify the frequency of RNA phosphorothioate modifications in a series of model cells. © 2020 Wiley Periodicals LLC.Basic Protocol 1: Synthesis, purification, and characterization of RNA phosphorothioate dinucleotidesBasic Protocol 2: Digestion of RNA samples extracted from cellsBasic Protocol 3: Detection and quantification of RNA phosphorothioate modifications by mass spectrometry
Bifurcation points and bifurcated branches in fluids mechanics by high‐order mesh‐free geometric progression algorithms
Authors: Rammane Mohammed , Mesmoudi Said , Tri Abdeljalil , Braikat Bouazza , Damil Noureddine 
Published: August 2020

AbstractIn this article, we propose to investigate numerically the steady bifurcation points and bifurcated branches in fluid mechanics by employing high‐order mesh‐free geometric progression algorithms. These algorithms are based on the use of the geometric progression (GP) in a high‐order mesh‐free approach. The first proposed algorithm is applied on a strong formulation using the moving least squares (MLS) approximation coupled with GP (HO‐MLS‐GPM). While the second proposed algorithm is applied on a weak formulation using the element‐free Galerkin (EFG) coupled also with GP (HO‐EFG‐GPM). The incompressibility condition is taken by introducing the penalty technique to transform the stationary Navier–Stokes equations verified by the pressure and velocity into ones verified by only the velocity. The high‐order mesh‐free algorithm permits to transform this nonlinear equations into a succession of linear ones. The GP allows to detect with precision the bifurcation points and the Lyapunov–Schmidt reduction is coupled with HO‐MLS‐GPM and HO‐EFG‐GPM as a continuation procedure to follow the many bifurcated branches. The aim of this resolution strategy concerns the treatment of the bifurcation phenomena for a fluid flow through an expansion in several geometries, where the steady flow becomes unstable after a critical Reynolds value. The obtained results are compared with those presented in literature and with those computed using the high‐order finite element algorithm coupled with GP.
e‐Health self‐management intervention for oral and oropharyngeal cancer survivors: design and single‐arm pilot study of empowered survivor
Authors: Manne Sharon , Hudson Shawna , Frederick Sara , Mitarotondo Anna , Baredes Soly , Kalyoussef Evelyne , Ohman‐Strickland Pamela , Kashy Deborah A. 
Published: August 2020

AbstractBackgroundSelf‐management regimens for oral and oropharyngeal cancer survivors can be complex and challenging. Effective self‐management skills can foster better outcomes. We report on the development, feasibility, and pilot testing of a web‐based self‐management tool called “Empowered Survivor” (ES) for survivors of oral and oropharyngeal cancer.MethodsES content was developed in two phases, with modules focusing on oral care, swallowing and muscle strength, and long‐term follow‐up. This single‐arm pilot study consisted of a pre‐, 2‐month, and a 6‐month postintervention survey.ResultsEnrollment rates were relatively low. Once enrolled, data collected from the ES website indicated that 81.8% viewed ES. Participants provided positive evaluations of ES. Preliminary results indicate that ES had a beneficial impact on self‐management self‐efficacy, preparedness for survivorship care, and quality of life. ES improved survivors' engagement in oral self‐exams and head and neck strengthening exercises, improved ability to address barriers, and decreased information and support needs.ConclusionsThis study provides preliminary evidence of engagement, acceptability, and beneficial impact of ES, which should be evaluated in a larger controlled clinical trial.
The role of innovation in advancing understanding of hydrological processes
Authors: Bracken Louise J. , Cockshut Ladan , Taylor Jenny , Cotterill Sarah 
Published: August 2020

AbstractInnovation and understanding hydrological processes are intimately linked. Existing research has demonstrated the role of technological, societal, and political drivers in shaping and delivering new understandings in hydrological processes. In this paper we pose three research questions to explore how innovation can further our understanding of hydrological processes, if working towards the sustainable development goals (SDGs) provides a helpful focus, and whether specific mechanisms can be used to facilitate innovation and research into hydrological processes. First, we examine key aspects of innovation and explore innovation in the context of water security. We then present a series of innovation projects to determine their effectiveness in delivering innovation in managing hydrological processes, but also their contribution to scientific understanding. Our research suggests that product and process innovation were more closely related to increasing scientific understanding of hydrological processes than other forms of innovation. The NE Water Hub demonstrated that the design of the innovation ecosystem was crucial to its success and provides a model to integrate innovation and research more widely to further scientific understanding and deliver behaviour change to address the SDGs.
Prediction on the volume of non‐performing loans in Turkey using multivariate adaptive regression splines approach
Authors: Kılıç Depren Serpil , Kartal Mustafa Tevfik 
Published: August 2020

AbstractAs the volume of non‐performing loans (NPL) plays an important role in the capacity of providing loans, increasing NPL problem is perceived as one of the major challenges in a bank‐based financial system. In recent years, Turkey has been confronted with this problem. In order to reduce NPL volume, necessary precautions that can contribute to government administrators should be taken. Therefore, the most important predictors on NPL volume were determined by using predictive analytics such as multivariate adaptive regression splines that is found out the optimal parameter effects from high‐dimensional data. The dataset, which is obtained from the Central Bank of the Republic of Turkey and Banking and Regulation Supervision Agency, consists of 14 independent variables from 2005 and 2019. As a result of this study, it is indicated that credits, USD/TL exchange rate, and the unemployment rate are the most statistically significant factors in defining the level of NPL volume.
The determinants of banks' credit risk: Review of the literature and future research agenda
Authors: Naili Maryem , Lahrichi Younes 
Published: August 2020

AbstractBanks' credit risk, mostly conveyed by the level of non‐performing loans (NPLs) and considered as a prominent threat to the banking sector stability, has been widely discussed among researchers and policymakers. Given the growing body of literature on this topic, this paper aims to provide a structured review of literature on the determinants of NPLs with a focus on the current dynamics of the field. This study discusses the main theories that shaped the debate on NPLs and their bank‐specific, macroeconomic and industry‐related determinants. A thorough understanding of these latter would enable policymakers, regulators and bank managers to anticipate banks' failures and, academicians to advance their research. To facilitate further knowledge in this field, this paper reviews 69 studies published between 1987 and 2019 in 40 peer‐reviewed journals. We argue that despite the extensive empirical and theoretical work accomplished over the last decades, the issue of credit risk remains an unsolved line of inquiry, which leaves ample room for critical debates. Beside mapping the emerging discourse on this area, this study proposes a promising future research agenda to guide research advancement.
Fiscal episodes in the Economic and Monetary Union: Elasticities and non‐Keynesian effects
Authors: Afonso António , Leal Frederico Silva 
Published: August 2020

AbstractWe estimate short‐ and long‐run elasticities of private consumption for fiscal instruments, using a fixed‐effects model for the 19 Euro area countries during the period of 1960–2017, to assess how fiscal elasticities vary during fiscal episodes. According to the results, positive ‘tax revenue’ elasticities indicate that consumers have Ricardian behaviour, whereby they perceive an increase in taxation to be a sign of future government spending. ‘social benefits’ appear to have a non‐Keynesian effect on private consumption. In addition, using a narrative approach to identify fiscal consolidations, it is seen that private consumption continues to exhibit a non‐Keynesian response to tax increases, both in the short and long‐run, and ‘other expenditures’ have a recessive impact during ‘normal times’. Furthermore, ‘social benefits’ are more contractionary in consolidations than in both expansions and ‘normal times’. In addition, after the launch of the Economic and Monetary Union, expansionary fiscal consolidations became harder to observe, and ‘other expenditure’ and ‘investment’ lost their non‐Keynesian role.
Intersectoral network‐based channel of aggregate TFP shocks
Authors: Barauskaite Kristina , Nguyen Anh D. M. 
Published: August 2020

AbstractThis study investigates the role of intersectoral networks in the transmission of aggregate technology shocks to sectors' growth. First, we develop a theoretical model to obtain insights into the propagation of shocks through input–output linkages, which suggests that the network effect arises via sectoral downstream linkages. We then quantitatively assess this theoretical implication with United States manufacturing industries, where the aggregate technology shocks are derived from a dynamic factor model. We find that aggregate technology shocks lead to an increase in the output growth of the sector, both directly and indirectly via its intersectoral linkages. More interestingly, we document a crucial role of the intersectoral network channel, which contributes about 50% of the total effect. In addition, the network‐based effect comes mostly from downstream linkages of sectors, which is broadly consistent with theory.
Does petroleum tax revenue drive sales tax effort of Indian states? A stochastic frontier approach
Authors: Mohanty Avipsa , Sethi Dinabandhu , Mohanty Asit Ranjan 
Published: August 2020

AbstractThis article evaluates the sales tax effort for tax revenues of 18 Indian states from 2011–12 to 2016–17, exclusive and inclusive of petroleum tax revenues, using stochastic frontier analysis. From empirical analysis, it is observed that sales tax revenue is significantly influenced by higher non‐agriculture GSDP, greater supply of bank credit and higher urbanization. The calculation of Sales tax effort is found to be overstated when petroleum tax revenue is included in sales tax. States' sales tax effort tends to become lower when the influence of petroleum tax revenue is factored out. It is found that Assam, Andhra Pradesh, Gujarat, Kerala and Haryana are the top five states with greater sales tax effort, inclusive of petroleum tax revenue, during the said period. The West Bengal, Maharashtra, Bihar, Goa and Madhya Pradesh are the bottom five states. Further, it is observed that only half of the states in India have shown improvement in their tax effort between 2011–12 and 2016–17, indicating no uniform improvement across the states. From the robustness analysis, a regression model exhibit similar results. Therefore, it can be suggested that assessment of the sales tax effort of Indian states should be made after having excluded the petroleum tax revenues from sales tax.
Insights into the role of adipose‐derived stem cells: Wound healing and clinical regenerative potential
Authors: Zou Ming‐Li , Liu Si‐Yu , Sun Zi‐Li , Wu Jun‐Jie , Yuan Zheng‐Dong , Teng Ying‐Ying , Feng Yi , Yuan Feng‐Lai 
Published: August 2020

AbstractThe incidence of acute and chronic wound diseases is rising due to various reasons. With complicated pathogenesis, long course, difficult treatment and high disability, wound diseases have become a major burden for patients, their families, and society. Therefore, the focus of research is to identify new ideas and methods for treatment. Fat grafting has gained increased attention because of its effectiveness in wound treatment, and further analysis has uncovered that the stem cells derived from fat may be the main factor affecting wound healing. We summarize the function of adipose stem cells and analyze their possible mechanisms in tissue repair, helping to provide new ideas for the treatment of wound healing.
An Adaptive Physiologically Based Pharmacokinetic–Driven Design to Investigate the Effect of Itraconazole and Rifampicin on the Pharmacokinetics of Molibresib (GSK525762) in Healthy Female Volunteers
Authors: Riddell Kylie , Patel Aarti , Collins Gary , Zhou Yanyan , Schramek Dan , Kremer Brandon E. , Ferron‐Brady Geraldine 
Published: August 2020

AbstractMolibresib (GSK525762), an orally bioavailable small molecule with 2 major equipotent active metabolites, is being developed for the treatment of cancers. Molibresib is a substrate of cytochrome P450 (CYP) 3A4 and P‐glycoprotein (P‐gp). To enable administering safe doses of molibresib to healthy volunteers, this 2‐part randomized, open‐label, crossover drug‐drug interaction trial was conducted as an adaptive design study using physiologically based pharmacokinetic (PBPK) modeling and simulation to predict the lowest doses of molibresib that could be safely administered alone (10 mg) or with itraconazole and rifampicin (strong inhibitors and inducers of CYP3A and P‐gp, respectively). PBPK simulation guided the molibresib dose (5 mg) to be administered along with itraconazole in part 1. Itraconazole increased total exposure (AUC) of molibresib by 4.15‐fold with a 66% increase in Cmax, whereas the total AUC and Cmax for the 2 major active metabolites of molibresib decreased by about 70% and 87%, respectively. A second PBPK simulation was conducted with part 1 data to also include the active metabolites to update the recommendation for the molibresib dose (20 mg) with rifampicin. With rifampicin, the AUC and Cmax of molibresib decreased by approximately 91% and 80%, respectively, whereas the AUC of the 2 active metabolites decreased to a lesser extent (8%), with a 2‐fold increase in Cmax. The results of this study confirmed the in vitro data that molibresib is a substrate for CYP3A4. The adaptive design, including Simcyp simulations, allowed evaluation of 2 drug interactions of an oncology drug in a single trial, thus minimizing time and exposures administered to healthy subjects.
The first report of deep eutectic solvent (DES) nano‐photocatalyst (n‐TiO2‐P25@TDI@DES (urea: ZnCl2)) and its application on selective oxidation of benzyl alcohols to benzaldehydes
Authors: Taghavi Shaghayegh , Amoozadeh Ali , Nemati Firouzeh 
Published: August 2020

AbstractBACKGROUNDDeep eutectic solvents (DESs) are prepared by mixing solid organic precursors to form a liquid driven from strong hydrogen‐bond interactions. The physical and chemical properties of these compounds have been widely investigated, and it has been shown that they are benign media for biotransformations, organicsynthesis, biodieselpreparation, and a sustainable media for nanoscale and functional materials.RESULTSThis study is the first report on the synthesis of n‐TiO2‐P25@TDI@DES (urea: ZnCl2) with photo catalytic activity. This nano photocatalyst was obtained through covalent grafting of TiO2‐P25 nanoparticles to an inexpensive and highly reactive linker (2,4‐toluene diisocyanate). The presented nano photocatalyst has been employed as a covalently grafted Lewis acidic deep eutectic solvent to oxidize various primary benzyl alcohols to their corresponding carbonyl compounds by sodium nitrate as oxidant, under visible light exposure.CONCLUSIONThis highly efficient nanocatalyst was investigated by various characterization techniques including fourier transform infrared spectroscopy (FT‐IR), X‐ray diffraction (XRD), thermogravimetric analysis (TGA), scanning electron microscopy equipped with energy‐dispersive X‐ray spectroscopy (SEM with EDX), and elemental analysis. Owing to its enhanced catalytic activity, thermal stability, and environmentally friendly nature, the present method can be regarded as an attractive green chemistry approach. © 2020 Society of Chemical Industry (SCI)