bluuebunny/crossref_metadata_2025_split huggingface dataset:
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

AbstractZirconia‐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

AbstractC−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

AbstractHere 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

AbstractIn 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

AbstractSynthesis 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

AbstractThree 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

AbstractThin 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

AbstractThe 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

SummaryResearchers 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

AbstractOn 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

AbstractWhole-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

AbstractSediments 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

Abstract
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

AbstractMelatonin (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

Abstract
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.