bluuebunny/crossref_metadata_2025 huggingface dataset:
A Molecular Level Interpretation of the Underlying Chemical Phenomenon of Semi‐coke and Coke Formation: A Treatise from Ab Initio Calculations
Authors: Sen Kaushik , Debnath Tanay , Ghorai Soumitra , Nag Debjani , Dash Pratik S.
Published: December 2022

Chemistry of coke formation has been subject to a wide array of experimental investigations since the advent of industrial coal carbonization process. Roles of different additives in inducing chemical modifications have been examined in this regard. However, similar computational quantum chemistry calculations attempting to obtain fundamental insights into the plausible molecular mechanism operating during the resolidification steps of semi‐coke and coke formation are elusive. Thus, a rational molecular level understanding pertaining to the evolution of chemical structure during coke formation has not developed likewise. In this context, density functional theory calculations have been employed in the present work to comprehend the plausible molecular mechanism of elementary steps driving the semi‐coke and coke formation. Influence of an additional organic H‐donor species on the mechanism has also been explored to ascertain its participation in coke making. Mechanistic steps involved in semi‐coke formation are found to be crucial in determining the final coke structure. Experimental observations relating to the liberation of H• and also molecular hydrogen (H2) during the generation of semi‐coke structure are well corroborated with our investigated mechanistic features. Overall, the work is believed to offer a molecular level interpretation of a much‐exploited chemical phenomenon.
Fabrication of Thermally Stable Sulfonated Poly(arylene ether sulfone) Containing Sulfonic Acid Based Additives for Proton Exchange Membrane Fuel Cells
Authors: Moxey D'Andra , Devendhar Singh Sanjay Kumar , Plunkett Emily , Moore Robert B. , Arnett Natalie Y.
Published: December 2022

A systematic investigations on the effect of sulfonic acid additives for the fabrication of thermally stable sulfonated poly(arylene ether sulfone) (PAES) composites for proton exchange membranes fuel cell applications were carried out. A uniform microstructure containing different concentration (1, 5 and 10 vol.%) of aromatic sulfonic acid additives (aniline‐2‐sulfonic acid (ASA), 3‐aminobenzenesulfonic acid (ABSA) and 3‐amino‐4‐hydroxy‐benzenesulfonic acid (AHBSA)) and biphenol‐based disulfonated poly(arylene ether sulfone) copolymer (PAES) as the matrix were successfully prepared. Phase segregation of the additives with sizes ranging from 1 to 2 μm was confirmed using scanning electron microscopy (SEM). Both thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC) confirmed that additive derived PAES were thermally stable up to 400 °C. Proton conductivity of ASA‐PAES membranes was found to increase gradually with ASA concentration. Among all membranes PAES‐10 %ASA exhibited the highest conductivity of 0.123±0.01 S⋅cm−1 at 100 % relative humidity. However, PAES‐1 %ASA and PAES‐10 %ABSA membranes demonstrated the lowest leaching. Water uptake, ion exchange capacity and leaching parameters were correlated to additive concentration. This study will serve as a guide for the fabrication of PAES membranes with high concentration of sulfonated group in the polymer chain with enhanced thermal stability and proton conductivity.
Supramolecular Drug Delivery Systems Based on Host‐Guest Interactions for Nucleic Acid Delivery
Authors: Sabin Christeena , Sam Samanta , Hrishikes A. , Salin Biyatris , Vigneshkumar P. N. , George Jinu , John Franklin
Published: December 2022

In bio‐medical field, one of the most challenging hurdles connected with development of therapeutics is the efficient transport and delivery of drugs to the infected cells of human body. Supramolecular chemistry provides innovative designs for effective biological applications such as drug and gene delivery. In various applications of supramolecular chemistry, macrocyclic molecules such as calixarenes, cyclodextrins, cucurbiturils, and pillar arenes serve as ideal hosts that can bind guest molecules based on the electron density and size of their cavities. This review focuses on the recent advancements in major supramolecular systems such as calixarenes (CA), curcurbiturils (CB), cyclodextrins (CD) and pillar[n] arenes (PAs). Owing to their non‐covalent interactions and adaptive capability, these supramolecular‐based nucleic acid delivery systems provide customized treatment options in cancer therapy. These supramolecular carriers are distinct due to their capacity to functionalize and alter their structure in accordance with the required application. The use of such amphiphilic macromolecules as a carrier for gene transfection have been thoroughly investigated leading to advancements in therapeutic research. The aim of this review is to highlight and showcase the endeavours of utilising supramolecular systems in drug/nucleic acid delivery.
Development and Optimization of Methotrexate Encapsulated Polymeric Nanocarrier by Ionic Gelation Method and its Evaluations
Authors: Verma Rinki , Kumar Manoj
Published: December 2022

Methotrexate encapsulated nanocarriers (M‐CNCs) were synthesized via the ionic gelation method and using Taguchi design to optimize the formulation for; size, percent entrapment efficiency (%EE), and percent drug loading (%DL). The M‐CNCs are designed to improve therapeutic efficacy and minimize the side effect of Methotrexate. Various critical factors, such as pH, polymer to a cross‐linker ratio (v/v), and reaction time (h), are considered to investigate their influence on the selected responses during the optimization. The physicochemical properties and morphology of the optimized M‐CNCs were investigated by Dynamic light scattering, Fourier transforms infrared spectroscopy (FTIR), X‐ray diffraction, Thermogravimetric analysis, and High‐resolution transmission electron microscopy. Further, In‐vitro release, stability, pharmacokinetics, and toxicity were studied. The FTIR result revealed the cross‐linking between the drug and polymer. The nanocarrier was found to be stable with spherical morphology and crystalline nature. Optimized formulation shows, Zavg=155 nm, EE=87 %, and D=49 %. The In‐vitro drug release showed a controlled release profile of MTX up to 72 h. Pharmacokinetic evaluation of M‐CNCs in healthy Sprague Dawley rats showed an improvement in plasma drug concentration. Toxicity evaluation by the histology study revealed a healthy organ architecture and the absence of pathological lesions. Overall, the formulated M‐CNCs showed enhanced bioavailability with no toxicity.
Effect of n‐Hexane on the Dielectric and Refractive Properties of Octanoic Acid/tri‐n‐Butylphosphate: A Comparison
Authors: Sahu Rakesh Kumar , Pradhan Sanghamitra , Mishra Sujata
Published: December 2022

The diluent has influence on the intensity and nature of interaction among the constituents during solvent extraction. The physico‐chemical property of the phase where diluent is present required examination for optimizing the extraction conditions. The assessment of extraction efficiency is done on the basis of interaction between extractant and diluent. Densities, dielectric constants, and refractive indices have been measured for the binary mixture of octanoic acid/tri‐n‐butyl phosphate (TBP) with n‐hexane at T=303, 308 and 313 K over the whole constitution range. The dielectric constant, molar polarisation, refractive index and molar refraction values are maximum at 0.7674 mole fraction of octanoic acid and at 0.6577 of tri‐n‐butyl phosphate in binary mixture with n‐hexane. The values were used to further find out the molar polarization, molar refraction, correlation factor and excess Gibbs free energy. The excess values of the different properties were evaluated and fitted to the Redlich‐Kister polynomial equation. Negative values of ϵE were observed for octanoic acid and n‐hexane binary mixture at 308 and 313 K suggesting the dipoles were not aligned. For tri‐n‐butyl phosphate and n‐hexane binary mixture, positive ϵE values indicated the reduced number of aligned dipoles. The correlated motion of dipoles was explained by calculating the g values using Kirkwood‐Frohlich equation with the aid of dielectric and refractive index values of the pure solutes.
A Zirconia‐Nanoparticles‐Modified Carbon Paste Electrode for Voltammetric Determination of Ibuprofen
Authors: Stoytcheva Margarita , Zlatev Roumen , Velkova Zdravka , Gochev Velizar , Valdez Benjamin , Curiel Mario
Published: December 2022

Zirconia‐modified carbon paste electrode (ZrO2/CPE) was prepared, characterized, and applied for efficient ibuprofen quantification by differential pulse adsorptive stripping voltammetry. The increased surface area of the modified electrode (up to 74 %), combined with the excellent zirconia adsorption performance allowed a 36 % signal increase to be achieved compared to bare CPE. Under optimized experimental conditions (69 : 1 w % graphite to ZrO2 ratio, 5 min accumulation time, pH 4.5) the ZrO2/CPE exhibited a linear response to ibuprofen in the range from 20 μmol L−1 to 250 μmol L−1. The LOD of 4 μmol L−1 (S/N=3) attained was found to be sufficient to perform ibuprofen analysis in pharmaceutical formulations. The results were validated by ibuprofen determination in commercial tablets with satisfactory recovery values (98.8–102 %). The presence of common pharmaceutical excipients did not affect the ibuprofen voltammetric response. The proposed sensor also demonstrated good reproducibility (RSD=2.84 %) and long term stability.
Hypervalent iodine mediated Pd(II)‐catalyzed ortho‐C(sp2−H) functionalization of azoles deciphering Hantzsch ester and malononitrile as the functional group surrogates
Authors: Sarkar Anindita , Saha Moumita , Das Asish R. , Banerjee Adrita , Majumder Romit , Bandyopadhyay Debasish
Published: December 2022

C−H bond activation has surfaced as a transformative toolbox for the efficient assembly of biologically important molecules. However, despite of major advances in palladium, rhodium and silver catalysis, yet palladium(II)‐ catalyzed, iodobenzene diacetate (PIDA) mediated C−H bond activation in azole skeleton has deluged with interesting wining outcome. Concentrating on that we herein report on the involvement of 4‐functionalized 1,4‐dihydropyridines (R‐DHPs) as the representative surrogates of benzoyl, pivalyl and ethoxycarbonyl groups and in presence of PIDA it releases appropriate functional radical (following single electron transfer oxidation of R‐DHPs under thermal condition)to become the part of ortho‐ functionalized azoles via Pd(II) catalysis. In case of cyanation reaction, malononitrile has served the key source of nitrile functionality by undergoing oxidative C−CN bond cleavage in presence of PIDA and with the help of Pd(II) catalyst it offers ortho‐cyanated azoles. Additionally, the selective formation of C‐3 benzoyl and ester functionalized indazole derivatives in absence of Pd(II)‐catalyst and the unprecedented formation of homo‐coupling products between two identical 2H‐indazoles are also notable outcome of present strategic access. Overall this protocol operates under mild condition, tolerates a wide range of structural moieties and gives versatile azole derivatives in high efficiency. The antioxidant properties of the synthesized 2‐thiophenyl benzoyl selenazole and isoselenazole are further evaluated using a chemically defined method. The Copper‐ascorbate (Cu−As) was utilized as an oxidative stress generator. Out of screened azoles, the 2‐benzoyl isoselenazole compound (3 i) displays magnificent antioxidant property as compared to the 2‐thiophenyl benzoyl selenazole (3 g).
Photocatalytic radical cascade cyclization of N‐(o–cyanobiaryl) acrylamides: access to CF2H‐functionalized pyrido[4,3,2‐gh] phenanthridines
Authors: Zhu Mei , Tian Yunfei , Sha Jinyu , Fu Weijun
Published: December 2022

Here we report a simple and efficient method for the preparation of CF2H‐substituted pyrido[4,3,2‐gh]phenanthridines under photoredox conditions. The reactions are triggered by addition of a CF2H radical to a carbon–carbon double bond to form three different types of bonds via a cascade radical difluoromethylation/cyano insertion/cyclization. This difluoromethylated transformation exhibits good functional group compatibility, leading to the construction of the desired ring‐fused phenanthridine derivatives in moderate to excellent yields.
Novel Benzoic Acid Derivatives Bearing Quinazolin‐4(3H)‐one Ring: Synthesis, Characterization, and Inhibition Effects on α‐Glucosidase and α‐Amylase
Authors: Sinan Tokalı Feyzi
Published: December 2022

In this study, new benzoic acid derivatives of the quinazolinone ring, which is one of the biologically active members of nitrogen‐containing heterocyclic compounds, were synthesized with excellent yields (98–90 %). The structures of the novel compounds (1–12) were characterized with Fourier‐transform Infrared (FTIR), Nuclear Magnetic Resonance (1H NMR–13C NMR), and High‐Resolution Mass Spectroscopy (HRMS). α‐Glucosidase and α‐Amylase inhibition properties were examined to evaluate the anti‐diabetic properties of the synthesized compounds. For α‐Glucosidase, molecules showed IC50 in ranging of >100–3.468±0.270 μM and Kis in ranging of >100–3.310±0.326 μM. For α‐Amylase, molecules showed IC50 in ranging of >100–1.215±0.225 μM. 4‐[(2‐[(4‐phenylpiperazin‐1‐yl)methyl]‐4‐oxoquinazolin‐3(4H)‐ylimino)methyl]benzoicacid (10) has the strongest inhibitory effect for both enzymes. It is 5.4 times more potent inhibitor for α‐Glucosidase and 34.9 times more potent for α‐Amylase than the standard inhibitor Acarbose. Also, the molecular docking study was carried out for the most active compound for the determination of ligand‐enzyme interactions. Binding affinities of the most active compound were calculated as −5.978 kcal/mol and −5.548 kcal/mol for α‐Glucosidase and α‐Amylase, respectively. The aromatic ring and the aminomethyl group of the quinazoline and the carboxyl group moieties have played a critical role in the inhibition.
Synthesis, Cytotoxicity, Molecular Docking and ADME Assay of Novel Morpholine appended 1,2,3‐Triazole Analogues
Authors: Mallikanti Veerabhadraiah , Thumma Vishnu , Veeranki Krishna Chaitanya , Gali Srinivas , Pochampally Jalapathi
Published: December 2022

Synthesis of novel 4‐(1‐(2‐cyclopropylphenyl)‐2‐(4‐substituted‐1H‐1,2,3‐triazol‐1‐yl)ethyl)morpholine analogues were demonstrated by conventional synthetic procedures. The structure of all the newly synthesized compounds were determined by 1H‐NMR, 13C‐NMR, HRMS and CHN analysis. Cytotoxicity of all synthesized compounds were tested against MCF‐7 Cell lines in different concentrations. The IC50 value of compounds was calculated using graph Pad Prism Version5.1. 4‐chloro substituted analogue exhibited superior result than the standard reference Doxorubicin drug. Compounds which are containing 3‐methoxy, 2‐methoxy and 4‐methoxy substituents showed a moderate effect, and 2‐chloro, 3‐triflouromethyl and 2‐methyl substituted analogues showed lower results. Molecular docking studies performed on the crystal structure of human estrogen receptor alpha ligand‐binding domain with all molecules and are well in agreement with cell line studies. The predicted pharmacokinetics support that these compounds have more drug‐likeness properties.
Influence of Steric and Electronic Effects in Structure‐Activity Relationships of Schiff Base Ligands: Green Synthesis, Characterization, DFT/TD‐DFT Calculations, Molecular Docking and Biological Studies
Authors: Singh Anmol , Barman Pranjit , Gogoi Himadri Priya
Published: December 2022

Three novel Schiff base ligands derived from 2‐(benzylthio) aniline and substituted benzaldehydes, i. e., 3,5‐di‐tert‐butyl‐2‐hydroxybenzaldehyde, 3,5‐dibromo‐2‐hydroxybenzaldehyde, and 2‐hydroxy‐4‐methylbenzaldehyde, respectively were synthesized in almost quantitative yields employing environmentally friendly techniques such as microwave‐assisted reaction and green solvents. To explicate all the structural and characteristic attributes of synthesized ligands, a combined experimental and theoretical investigation was done. The experimental characterization was conducted by applying elemental analysis, FT‐IR, 1H‐NMR, 13C‐NMR, ESI‐MS, and UV‐Vis spectroscopy. The theoretical calculations of optimized energy, geometrical parameters, electronic spectra, natural atomic charges, 3D plots of MEP, and vibrational wavenumbers were computed and elucidated using DFT and TD‐DFT methods. The calculations were performed by employing B3LYP/6‐311+G(d,p) level. In‐vitro DNA binding affinity of the ligands was studied by UV‐Vis spectroscopy, fluorescence spectroscopy, and molecular docking. The binding constant values obtained for ligands A−C were 3.26×103 M−1, 1.43×104 M−1, and 4.95×103 M−1, respectively. Moreover, the bioactivities of these ligands were probed for their in‐vitro antioxidant and anti‐inflammatory activities. Interestingly, in both the activity ligand C was found to be more biologically potent. A molecular docking investigation was also performed to acquire more information about the binding mode and energy.
A Solvent‐Free, Thermally Curable Low‐Temperature Organic Planarization Layer for Thin Film Encapsulation
Authors: Park Yong Cheon , Shim Hye Rin , Jeong Kihoon , Im Sung Gap
Published: December 2022

Thin film encapsulation (TFE) is an essential component to ensure reliable operation of environmentally susceptible organic light‐emitting diode‐based display. In order to integrate defect‐free TFE on display with complex surface structures, additional planarization layer is imperative to planarize the surface topography. The thickness of conventional planarization layer is as high as tens of µm, but the thickness must be reduced substantially to minimize the light leakage in smaller devices such as micro light‐emitting diodes. In this study, a thin—less than 2 µm—planarization is achieved via solvent‐free process, initiated chemical vapor deposition (iCVD). By adapting copolymer from two soft, but curable monomers, glycidyl acrylate (GA) and 2‐(dimethylamino)ethyl methacrylate, excellent planarization performance is achieved on various nano‐grating patterns. With only 1.5 µm‐thick iCVD planarization layer, a 600 nm‐deep trench polyurethane acrylate pattern is flattened completely. The TFE fabricated on planarized pattern exhibits excellent barrier property as fabricated on flat glass substrate, which strongly suggests that iCVD planarization layer can serve as a promising planarization layer to fabricate TFE on various types of complicated device surfaces.
Boron‐Catalyzed Graphitization Carbon Layer Enabling LiMn0.8Fe0.2PO4 Cathode Superior Kinetics and Li‐Storage Properties
Authors: Zeng Taotao , Hu Zhuang , Zhou Zeyan , Fan Changling , Zhang Fuquan , Liu Jinshui , Liu Dai‐Huo
Published: December 2022

The poor electrode kinetics and low conductivity of the LiMn0.8Fe0.2PO4 cathode seriously impede its practical application. Here, an effective strategy of boron‐catalyzed graphitization carbon coating layer is proposed to stabilize the nanostructure and improve the kinetic properties and Li‐storage capability of LiMn0.8Fe0.2PO4 nanocrystals for rechargeable lithium‐ion batteries. The graphite‐like BC3 is derived from B‐catalyzed graphitization coating layers, which can not only effectively maintain the dynamic stability of the LiMn0.8Fe0.2PO4 nanostructure during cycling, but also plays an important role in enhancing the conductivity and Li+ migration kinetics of LiMn0.8Fe0.2PO4@B‐C. The optimized LiMn0.8Fe0.2PO4@B‐C exhibits the fastest intercalation/deintercalation kinetics, highest electrical conductivity (8.41 × 10−2 S cm−1), Li+ diffusion coefficient (6.17 × 10−12 cm2 s−1), and Li‐storage performance among three comparison samples (B‐C0, B‐C6, and B‐C9). The highly reversible properties and structural stability of LiMn0.8Fe0.2PO4@B‐C are further proved by operando XRD analysis. The B‐catalyzed graphitization carbon coating strategy is expected to be an effective pathway to overcome the inherent drawbacks of the high‐energy density LiMn0.8Fe0.2PO4 cathode and to improve other cathode materials with low‐conductivity and poor electrode kinetics for rechargeable second batteries.
JUGE: An infrastructure for benchmarking Java unit test generators
Authors: Devroey Xavier , Gambi Alessio , Galeotti Juan Pablo , Just René , Kifetew Fitsum , Panichella Annibale , Panichella Sebastiano
Published: December 2022

Researchers and practitioners have designed and implemented various automated test case generators to support effective software testing. Such generators exist for various languages (e.g., Java, C#, or Python) and various platforms (e.g., desktop, web, or mobile applications). The generators exhibit varying effectiveness and efficiency, depending on the testing goals they aim to satisfy (e.g., unit‐testing of libraries versus system‐testing of entire applications) and the underlying techniques they implement. In this context, practitioners need to be able to compare different generators to identify the most suited one for their requirements, while researchers seek to identify future research directions. This can be achieved by systematically executing large‐scale evaluations of different generators. However, executing such empirical evaluations is not trivial and requires substantial effort to select appropriate benchmarks, setup the evaluation infrastructure, and collect and analyse the results. In this Software Note, we present ourJUnit Generation Benchmarking Infrastructure(JUGE) supporting generators (search‐based, random‐based, symbolic execution, etc.) seeking to automate the production of unit tests for various purposes (validation, regression testing, fault localization, etc.). The primary goal is to reduce the overall benchmarking effort, ease the comparison of several generators, and enhance the knowledge transfer between academia and industry by standardizing the evaluation and comparison process. Since 2013, several editions of a unit testing tool competition, co‐located with the Search‐Based Software Testing Workshop, have taken place whereJUGEwas used and evolved. As a result, an increasing amount of tools (over 10) from academia and industry have been evaluated onJUGE, matured over the years, and allowed the identification of future research directions. Based on the experience gained from the competitions, we discuss the expected impact ofJUGEin improving the knowledge transfer on tools and approaches for test generation between academia and industry. Indeed, theJUGEinfrastructure demonstrated an implementation design that is flexible enough to enable the integration of additional unit test generation tools, which is practical for developers and allows researchers to experiment with new and advanced unit testing tools and approaches.
My Story. A Journey Through the 20th Century
Authors: Thee Marek
Published: December 2022

On September 11, 1989, my beloved wife Erna suddenly passed away. Cancer. How can I describe the shock? All at once, unexpected, I lost a dear and faithful lifelong companion. With Erna I had shared joy and sorrow for almost 50 years, since we met as refugees in Palestine back in 1940, she coming from Nazi Austria and I from Nazi Danzig. We had proceeded harmoniously through a stormy life in Palestine and Israel, then in Poland, in Indochina, and again in Poland, before finally, in 1968, finding refuge and a new life in Norway.
A single session of whole-body cryotherapy boosts maximal cycling performance and enhances vagal drive at rest
Authors: Storniolo Jorge L. , Chaulan Marco , Esposti Roberto , Cavallari Paolo
Published: December 2022

Whole-body cryotherapy (WBC) has been reported to maximize physical recovery after exercise and reduce the ensuing muscle damage. In addition, WBC triggers cardiovascular responses leading to an increased vagal drive. Here we tested whether WBC may boost exercise performance as well as post-exercise recovery. Moreover, we compared the effects of WBC and exercise on sympathovagal balance and tested whether these two factors may interact. ECG was recorded in 28 healthy adults who underwent rest, all-out effort on a cycloergometer, 5 min recovery and again rest. After 3–5 days, WBC (3 min exposure to − 150 °C air) was applied and the whole procedure repeated. Total exercise duration was split into the time needed to reach peak power output (tPEAK) and the time to exhaustion (tEXH). The post-exercise exponential decay of HR was characterized by its delay from exercise cessation (tDELAY) and by its time constant (τOFF). Sympathovagal balance was evaluated by measuring HR variability power in the low (LF) and high (HF) frequency bands, both before exercise and after recovery from it. Sympathetic vs. vagal predominance was assessed by the sympathovagal index LFnu. Paired t-tests indicated that WBC increased tEXH and reduced tDELAY, speeding up the HR recovery. These results suggest that WBC may be exploited to boost exercise performance by about 12–14%. ANOVA on HR variability confirmed that exercise shifted the sympathovagal balance towards sympathetic predominance, but it also highlighted that WBC enhanced vagal drive at rest, both before exercise and after full recovery, covering ~ 70% of the exercise effect.
Using Fish as a Sentinel in Risk Management of Contaminated Sediments
Authors: Karlsson O. Magnus , Waldetoft Hannes , Hållén Joakim , Malmaeus J. Mikael , Strömberg Lars
Published: December 2022

Sediments polluted by historical emissions from anthropogenic point sources are common in industrialized parts of the world and pose a potential threat to the function of aquatic ecosystems. Gradient studies using fish as a bioindicator are an option to assess the ecological impact of locally polluted areas. This study investigates the remaining effects of historical emissions on sediments outside ten Swedish pulp and paper mills using perch (Perca fluviatilis). The aim has been to obtain a general picture of the impact area of local deposits of cellulose fiber-rich sediments containing elevated levels of trace metals, e.g., Hg, and organochlorines, e.g., dioxins. In addition to analyzing contaminant levels in muscle and liver tissue, morphological measures in the fish that constitute biomarkers for health and reproductivity were measured. Another aim was to augment existing historical data sets to observe possible signs of environmental recovery. Overall, the results indicate only a minor elevation in contaminant levels and a minor impact on the fish health status in the polluted areas, which in several cases is an improvement from historical conditions. However, exceptions exist. Differences in the ecosystems' responses to pollution loads are primarily explained by abiotic factors such as water turnover rate, bottom dynamic conditions, and water chemistry. Weaknesses in the sampling methodology and processing of data were identified. After minor modifications, the applied survey strategy has the potential to be a management tool for decision-makers working on the remediation of contaminated areas.
Real-world usage of digital health applications (DiGA) in rheumatology: results from a German patient survey
Authors: Labinsky Hannah , Gupta Latika , Raimondo Maria Gabriella , Schett Georg , Knitza Johannes
Published: December 2022

Mobile health applications and digital therapeutics (DTx) aim to improve current patient care. Real-world data on DTx are, however, scarce. The aim of this study was to evaluate the adherence, acceptance, and efficacy of DTx in a clinical routine rheumatology setting. We conducted a prospective observational cohort study assessing the use, adherence, acceptance, and efficacy of the DTx DiGA (Digitale Gesundheitsanwendungen) by survey over 12 weeks. Patients included had to have a rheumatic disease and had been prescribed a DiGA. Acceptance was assessed using the Net promoter score (NPS). 48 patients were prescribed DiGA. Of these, 39/48 (81%) completed the follow-up survey. 21/39 (54%) patients downloaded the DTx and 20/39 (51%) used the DTx at least once. 9/39 (23%) of patients stopped quickly afterward and 5/39 (13%) reported having completed the whole DTx program. Lack of time and commitment were reported as the main reasons for non-use. Overall acceptance of DiGA was high (Net promoter score (NPS) mean (SD) 7.8/10 (2.3)). While the majority of patients (60%) reported no improvement, one subgroup of patients (7/20, 35%) who regularly used an exercise-based DTx for back pain reported symptom improvement. Acceptance of DTx in patients with rheumatic diseases is high, however onboarding to DTx use and adherence to DTx is still challenging in patients with rheumatic diseases. In a subgroup of patients with back pain, however, the use of an exercise-based DTx led to symptom improvement.
Protective Effect (Safener) of Melatonin on Vigna Radiata L. Seedlings in the Presence of the Fungicide Copper Oxychloride
Authors: Giraldo-Acosta Manuela , Martínez-Andújar Cristina , Martínez-Melgarejo Purificación A. , Cano Antonio , Hernández-Ruiz Josefa , Arnao Marino B.
Published: December 2022

Melatonin (N-acetyl-5-methoxytriptamine) is a novel plant regulatory molecule currently under study. Its role as a biostimulator and protector against abiotic and biotic stressors, through the regulation of the redox network and change in the expression of many elements of primary and secondary metabolism, is of great interest. The possible protective effect of melatonin in mungbean seedlings, previously primed seed treated with the fungicide copper oxychloride, was studied. The effect of melatonin and fungicide in growth of seedlings and photosynthetic pigments, leakage membranes, lipid peroxidation, antioxidant activity, and phytomelatonin content was studied. Also, the effect of exogenous melatonin on endogenous plant hormones indoleacetic acid, gibberellins, cytokinins, abscisic acid, salicylic acid, and jasmonic acid levels, in the absence and presence of fungicide, was analyzed. Melatonin improved growth of roots and aerial parts in the presence of fungicide; chlorophyll and carotenoid contents were protected by melatonin in the presence of melatonin and in melatonin-fungicide co-treatments. Membrane damage due to fungicide was lessened by melatonin. The hormonal profile (auxin, gibberellins, cytokinins, abscisic acid, ethylene precursor, salicylic acid, and jasmonic acid) in roots and leaves was greatly affected by copper fungicide and melatonin treatments. In general, an increasing in plant tolerance response has been detected, proposing melatonin as a natural safener molecule of plants in the presence of copper fungicide.
Assessing critical temperature dose areas in the kidney by magnetic resonance imaging thermometry in an ex vivo Holmium:YAG laser lithotripsy model
Authors: Wriedt Robert , Yilmaz Mehmet , Lottner Thomas , Reichert Andreas , Wilhelm Konrad , Pohlmann Philippe-Fabian , Gratzke Christian , Bock Michael , Miernik Arkadiusz
Published: December 2022

Purpose

We aimed to assess critical temperature areas in the kidney parenchyma using magnetic resonance thermometry (MRT) in an ex vivo Holmium:YAG laser lithotripsy model.

Methods

Thermal effects of Ho:YAG laser irradiation of 14 W and 30 W were investigated in the calyx and renal pelvis of an ex vivo kidney with different laser application times (tL) followed by a delay time (tD) of tL/tD = 5/5 s, 5/10 s, 10/5 s, 10/10 s, and 20/0 s, with irrigation rates of 10, 30, 50, 70, and 100 ml/min. Using MRT, the size of the area was determined in which the thermal dose as measured by the Cumulative Equivalent Minutes (CEM43) method exceeded a value of 120 min.

Results

In the calyx, CEM43 never exceeded 120 min for flow rates ≥ 70 ml/min at 14 W, and longer tL (10 s vs. 5 s) lead to exponentially lower thermal affection of tissue (3.6 vs. 21.9 mm2). Similarly at 30 W and ≥ 70 ml/min CEM43 was below 120 min. Interestingly, at irrigation rates of 10 ml/min, tL = 10 s and tD = 10 s CEM43 were observed > 120 min in an area of 84.4 mm2 and 49.1 mm2 at tD = 5 s. Here, tL = 5 s revealed relevant thermal affection of 29.1 mm2 at 10 ml/min.

Conclusion

We demonstrate that critical temperature dose areas in the kidney parenchyma were associated with high laser power and application times, a low irrigation rate, and anatomical volume of the targeted calyx.
Detecting Distal Radius Fractures Using a Segmentation-Based Deep Learning Model
Authors: Anttila Turkka T. , Karjalainen Teemu V. , Mäkelä Teemu O. , Waris Eero M. , Lindfors Nina C. , Leminen Miika M. , Ryhänen Jorma O.
Published: December 2022

Deep learning algorithms can be used to classify medical images. In distal radius fracture treatment, fracture detection and radiographic assessment of fracture displacement are critical steps. The aim of this study was to use pixel-level annotations of fractures to develop a deep learning model for precise distal radius fracture detection. We randomly divided 3785 consecutive emergency wrist radiograph examinations from six hospitals to a training set (3399 examinations) and test set (386 examinations). The training set was used to develop the deep learning model and the test set to assess its validity. The consensus of three hand surgeons was used as the gold standard for the test set. The area under the ROC curve was 0.97 (CI 0.95–0.98) and 0.95 (CI 0.92–0.98) for examinations without a cast. Fractures were identified with higher accuracy in the postero-anterior radiographs than in the lateral radiographs. Our deep learning model performed well in our multi-hospital and multi-radiograph system manufacturer settings. Thus, segmentation-based deep learning models may provide additional benefit. Further research is needed with algorithm comparison and external validation.
A concept for adapting medical education to the next generations via three-staged digital peer teaching key feature cases
Authors: Supper Paul , Urban Damaris , Acker Iris , Linke Florian Simon , Kienast Patric , Praschinger Andrea , Anvari-Pirsch Anahit
Published: December 2022

While the core principles of medical education remain the same, the students’ socioecological backgrounds, values and learning requirements are constantly changing. Bridging the generation gap between teachers and students is a key challenge of medical didactics. To meet the demands of today’s classroom, we piloted a novel three-stage peer teaching and key feature concept. First, an on-demand key feature video case was presented. Second a background video was launched, followed by a self-assessment tool. Third, a live case discussion webinar focusing on clinical reasoning was held. The contents were created by near-peers experienced in medical didactics and checked by clinical experts. The elective format resonated with 652 participating graduate students and 1250 interactions per webinar, suggesting that students’ strengths and weaknesses were addressed adequately. We aim to provide educators with input for creating a flexible and integrative learning environment utilising modern technological and didactic tools that shape the healthcare workers of tomorrow.
Computation of the Homology of the Complexes of Finite Verma Modules for ${K}_{4}^{\prime }$
Authors: Bagnoli Lucia
Published: December 2022

We compute the homology of the complexes of finite Verma modules over the annihilation superalgebra $\mathcal {A}({K}_{4}^{\prime })$
A
(

K

4

′

)
, associated with the conformal superalgebra ${K}_{4}^{\prime }$

K

4

′

, obtained in Bagnoli and Caselli (J. Math. Phys. 63, 091701, 2022). We use the computation of the homology in order to provide an explicit realization of all the irreducible quotients of finite Verma modules over $\mathcal {A}({K}_{4}^{\prime })$
A
(

K

4

′

)
.
Effect of prior treatments on post-CDK 4/6 inhibitor survival in hormone receptor-positive breast cancer
Authors: Franks Jeffrey , Caston Nicole E. , Elkhanany Ahmed , Gerke Travis , Azuero Andres , Rocque Gabrielle B.
Published: December 2022

Purpose

Multiple treatment options exist for patients with metastatic breast cancer (MBC). However, limited information is available on the impact of prior treatment duration and class on survival outcome for novel therapies, such as cyclin-dependent kinase 4/6 inhibitors (CDK4/6i) for patients with hormone receptor-positive, human epidermal growth factor receptor 2-negative (HR+ HER2−) MBC.

Methods

This study used a nationwide, de-identified electronic health record-derived database to identify women with HR+ HER2− MBC who received at least one CDK 4/6i between 2011 and 2020. Hazard ratios (HR) and 95% confidence intervals (CI) were estimated for the association between prior duration and class of cancer treatment (both early-stage and metastatic) and prior CDK 4/6i survival as well as for those with multiple CDK 4/6i.

Results

Of 5363 patients, the median survival from first CDK 4/6 inhibitor administration was 3.3 years. When compared to patients with no prior treatments, patients with < 1 year of prior treatment duration had a 30% increased hazard of death (HR, 1.30; 95% CI 1.15–1.46), those with 1 to < 3 years a 68% increased hazard of death (HR 1.68; 95% CI 1.49–1.88), and those with 3 or more years a 55% increased hazard of death (HR 1.55; 95% CI 1.36, 1.76). Patients who received prior therapy (endocrine or chemotherapy) before their CDK 4/6i had worse outcomes than those who received no prior therapy. Similar results were seen when comparing patients in the metastatic setting alone. Finally, patients who received a different CDK 4/6i after their first saw a lower hazard of death compared to patients who received subsequent endocrine or chemotherapy after their first CDK 4/6i.

Conclusion

Prior treatment duration and class are associated with a decreased overall survival after CDK 4/6 inhibitor administration. This highlights the importance for clinicians to consider prior treatment and duration in treatment decision-making and for trialists to stratify by these factors when randomizing patients or reporting results of future studies.
Atrial cardiopathy in young adults with embolic stroke of undetermined source: a myocardial deformation imaging analysis
Authors: Pires Carla Marques , Silva Rita , Garcia Bárbara Lage , Antunes Nuno , Vieira Catarina , Marques Jorge , Queirós Sandro , Pereira Vitor Hugo
Published: December 2022

Background

Atrial cardiopathy (AC) has emerged as a potential pathological thrombogenic atrial substract of embolic stroke of undetermined source (ESUS), even in the absence of atrial fibrillation. Left atrium (LA) myocardial deformation analysis may be of value as a subclinical marker of AC and a predictor of ESUS.

Aims

To compare LA mechanical function between ESUS cases and age and sex-matched controls.

Methods

A single-center analytical study with case-control design was performed. Case group was composed by young patients admitted in the Neurology department from January 2017 to June 2021. Control group was composed by age and sex matched controls recruited from the community. All participants performed echocardiogram and a smaller sample underwent cardiac magnetic resonance.

Results

We recruited 31 ESUS patients aged between 18 and 65 years and 31 age and sex matched controls. ESUS patients had a significantly higher prevalence of cardiovascular risk factors and patent foramen ovale (PFO). The prevalence of AC was not different between groups. Echocardiogram parameters, including strain analysis, were similar between groups, except for LA appendage (LAA) ostium variation which was significantly lower in ESUS patients (absolute: 6.5vs8.7mm, p<0.001; relative: 44.5%vs53.4%, p=0.002). After exclusion of patients with PFO, all the results were statistically similar. Regarding cardiac magnetic resonance analysis, there were no statistically significant differences between groups.

Conclusion

This study shows that in our population atria cardiopathy and atrial function was not associated with ESUS.LAA structural and functional abnormalities may play a major role. The role of LAA in ESUS warrants further studies.
SULIS: A coronal magnetism explorer for ESA’s Voyage 2050
Authors: Scullion E. , Morgan H. , Lin H. , Fedun V. , Morton R.
Published: December 2022

Magnetism dominates the structure and dynamics of the solar corona. To understand the true nature of the solar corona and the long-standing coronal heating problem requires measuring the vector magnetic field of the corona at a sufficiently high resolution (spatially and temporally) across a large Field-of-View (FOV). Despite the importance of the magnetic field in the physics of the corona and despite the tremendous progress made recently in the remote sensing of solar magnetic fields, reliable measurements of the coronal magnetic field strength and orientation do not exist. This is largely due to the weakness of coronal magnetic fields, previously estimated to be on the order of 1-10 G, and the difficulty associated with observing the extremely faint solar corona emission. With the Solar cUbesats for Linked Imaging Spectro-polarimetry (SULIS) mission, we plan to finally observe, in detail and over the long-term, uninterrupted measurements of the coronal magnetic vector field using a new and very affordable instrument design concept. This will be profoundly important in the study of local atmospheric coronal heating processes, as well as in measuring the nature of magnetic clouds, in particular, within geoeffective Earth-bound Coronal Mass Ejections (CMEs) for more accurate forecasting of severe space weather activity.
Gastroprotective and anti-Helicobacter pylori potentials of essential oils from the oleoresins of Araucaria bidwillii and Araucaria heterophylla
Authors: Ali Dalia E. , Abd el-Aziz Marwa M. , Ibrahim Sherihan Salaheldin Abdelhamid , Sheta Eman , Abdel-Sattar Essam
Published: December 2022

Plant resins or oleoresins comprise a chemically complex mixture of different classes of compounds. Oleoresin of the genus Araucaria combines essential oil (EO) and resin. It possesses gastroprotective, cytotoxic, and timicrobial, antipyretic, and anti-inflammatory activities. The study aimed to investigate the EOs from the oleoresins of two Araucaria species, A. bidwillii and A. heterophylla, chemically and biologically for their gastroprotective, anti-inflammatory, antioxidant, and anti-Helicobacter pylori potentials. The chemical composition of both species cultivated in Egypt was analyzed with GC-MS and compared with those cultivated abroad using principal component analysis (PCA). There were 37 and 17 secondary metabolites identified in A. heterophylla and A. bidwillii, respectively. The EOs of both species showed a pronounced inhibitory effect on Helicobacter pylori activity in vitro. The gastroprotective effect was assessed in vivo using ethanol-induced gastric ulcer model in rats. Inflammatory cytokines, oxidative stress, and the nuclear factor-kappa B (NF-κB) biomarkers were assessed in the stomach tissues. The ulcer index and percentage of ulcer protection were determined. Stomach sections were examined histopathologically by staining with (H/E) and periodic acid Schiff (PAS). Moreover, the proliferative index was determined using the Ki-67 immunostaining. The treatment of rats with EOs (50, 100, and 200 mg/kg, orally) 1 hour prior to ethanol administration showed promising gastroprotective, anti-inflammatory, and antioxidant potentials. These findings declared the gastroprotective role played by both EOs with the superiority of A. bidwillii over A. heterophylla via modulation of oxidative stress/NF-κB/inflammatory cytokines. Their use can be recommended to protect against the recurrence of peptic ulcers.
Immune Stimulation via Wounding Alters Chemical Profiles of Adult Tribolium castaneum
Authors: Lo Lai Ka , R Reshma , Tewes Lisa Johanna , Milutinović Barbara , Müller Caroline , Kurtz Joachim
Published: December 2022

Group-living individuals experience immense risk of disease transmission and parasite infection. In social and in some non-social insects, disease control with immunomodulation arises not only via individual immune defenses, but also via infochemicals such as contact cues and (defensive) volatiles to mount a group-level immunity. However, little is known about whether activation of the immune system elicits changes in chemical phenotypes, which may mediate these responses. We here asked whether individual immune experience resulting from wounding or injection of heat-killed Bacillus thuringiensis (priming) leads to changes in the chemical profiles of female and male adult red flour beetles, Tribolium castaneum, which are non-social but gregarious. We analyzed insect extracts using GC-FID to study the chemical composition of (1) cuticular hydrocarbons (CHCs) as candidates for the transfer of immunity-related information between individuals via contact, and (2) stink gland secretions, with analysis of benzoquinones as main active compounds regulating ‘external immunity’. Despite a pronounced sexual dimorphism in CHC profiles, wounding stimulation led to similar profile changes in males and females with increases in the proportion of methyl-branched alkanes compared to naïve beetles. While changes in the overall secretion profiles were less pronounced, absolute amounts of benzoquinones were transiently elevated in wounded compared to naïve females. Responses to priming were insignificant in CHCs and secretions. We suggest that changes in different infochemicals after wounding may mediate immune status signaling in the context of both internal and external immune responses in groups of this non-social insect, thus showing parallels to social immunity.
La traducción al español de las Questioni d’amore (Filocolo) de Boccaccio: del texto “vicioso” (Laberinto de amor) a la edición revisada (Trece cuestiones muy graciosas)
Authors: Ramírez David González
Published: December 2022

In the sixteenth century, a partial Spanish translation of Boccaccio's Filocolo was published with a double title: Laberinto de amor and Trece cuestiones muy graciosas. This change has to do with an interesting editorial plot, since the translation was published first in Seville (1541) "a hurtadas" (on the sly) and then in Toledo (1546), in an edition authorized by its translator. The complete collation of both editions reveals, on the one hand, that the Sevillian printer made all kinds of imbalances in the translation prepared by López de Ayala to adjust the account of the original to the mold; on the other hand, some variants show that the translator again revised his translation in the new edition of the Trece cuestiones muy graciosas, published in the same press 3 years later.
Investigation of Partial Oxidation of Methane in a Cold Plasma Reactor with Detailed Product Analysis
Authors: Müller Silvie , Ströfer Eckhard , Kohns Maximilian , Münnemann Kerstin , von Harbou Erik , Hasse Hans
Published: December 2022

Cold plasma is a partially ionized state of matter that unites high reactivity and mild conditions. Therefore, cold plasma reactors are intriguing for reaction engineering. In this work, a laboratory scale dielectric barrier discharge (DBD) cold plasma reactor was designed, set up, and used for studying the influence of the specific energy input (SEI) on the product spectrum of the partial oxidation of methane. In total, 23 experiments were carried out near ambient conditions with a molar reactant ratio of methane to oxygen of 2:1 at SEI between 0.3 and 6.0 J cm−3. The feed also contained argon at a mole fraction of 0.75 mol mol−1. The product stream was split into a fraction that was condensed in a cold trap and the remaining gaseous fraction. The latter was analyzed at-line in a gas chromatograph equipped with a dual column and two carrier gases. The condensed fraction was analyzed by qualitative and quantitative 1H and 13C NMR spectroscopy, Karl Fischer titration, and sodium sulfite titration. In the product stream, 16 components were identified and quantified: acetic acid, acetone, carbon dioxide, carbon monoxide, ethanol, ethane, ethene, ethylene glycol, formaldehyde, formic acid, hydrogen, methanol, methyl acetate, methyl hydroperoxide, methyl formate, and water. A univariant influence of the SEI on the conversions of methane and oxygen and the selectivities to the products was observed. The experimental results provided here are an asset for developing reaction kinetic models of the partial oxidation of methane in DBD plasma reactors.