bluuebunny/crossref_metadata_2025_split huggingface dataset:
Cu (ii) Immobilized on Mesoporous Poly (Guanidine–Triazine–Sulfonamide) (PGTSA/Cu): A New Catalyst for the Synthesis of Tetrazolo[1,5‐a]pyrimidines
Authors: Ghiai Ramin , Alavinia Sedigheh , Ghorbani‐Vaghei Ramin , Khazaei Ardeshir 
Published: October 2024

ABSTRACTThe study focuses on the synthesis and characterization of a new mesoporous polysulfonamide stabilizer using condensation polymerization and the nanocasting technique. The resulting material, PGTSA, was modified with copper ions and used as a nanocatalyst in the reaction of benzaldehydes, 1H‐tetrazole‐5‐amine, and malononitrile. The performance of the mesoporous PGTSA/Cu (II) was compared with non‐porous PGTSA/Cu (II), highlighting the significance of support porosity in catalytic activity and loading of copper species. Based on the analysis of the ICP and catalytic performance, it was observed that mesoporous PGTSA/Cu (II) exhibited a higher level of catalytic activity compared to PGTSA/Fe3O4/Cu (II) and non‐porous PGTSA/Cu (II). Also, the catalytic activity of the aryl aldehyde was significantly influenced by its electrical characteristics. The recovery and reusability of the PGTSA/Cu (II) catalyst are noteworthy aspects, highlighting the practicality and sustainability of the catalytic system. The amount of copper in fresh catalyst and the recycled catalyst after six times recycling is 1.57% and 1.52%, respectively. Therefore, ICP‐OEIS analysis indicated that copper leaching of this catalyst is very low. The procedure offered high product yields, easy recovery of the nanocatalyst, remarkable reusability, short reaction times, and compatibility with various substrates.
Sol–Gel Fabrication of Sm‐Doped MnTiO3 Perovskite Electrode for Enhanced Oxygen Evaluation Reaction
Authors: Bibi Iqra , Alrowaily Albandari W. , Alotaibi B. M. , Alyousef Haifa A. , Alotiby Mohammed F. , Dahshan A. , Ahmad Khursheed , Saleem Muhammad 
Published: October 2024

ABSTRACTExcessive usage of fossil fuels has led to significant depletion, creating an energy crisis and environmental concerns. This has prompted the creation of sustainable energy conversion systems. This study explores sol–gel incorporation of Sm‐doped MnTiO3 nanostructure, which exhibits OER activity. Different analytical techniques were used to assess the material's morphology, structure, and textural properties. BET analysis confirmed increased surface area (34 m2 g−1) of Sm‐doped MnTiO3 nanostructure, which enhanced OER performance. The electrochemical results showed that the fabricated doped nanostructure had a lower overpotential of 201 mV, resulting in a current density of roughly 10 mA cm−2 and a Tafel slope of 40 mV dec−1. In EIS analysis, a low Rct value of Sm‐doped MnTiO3 (0.20 Ω) compared with pure MnTiO3 (0.23 Ω) indicates highly efficient charge transfer and a faster faradaic reaction. Chronoamperometry and cyclic stability analyses of Sm‐doped MnTiO3 nanostructure demonstrate stability over 35 h. The fabricated nanostructure has remarkable electrochemical characteristics, making it a promising material for future applications in electrical and other areas.
Synthesis, Characterization, and Biological Investigation of Antimony(III) Halide Complexes With Different Coordination Architectures Constructed From Thiophene Thiosemicarbazones
Authors: Ucar Okan , Ozturk Ibrahim I. , Grześkiewicz Anita M. , Kubicki Maciej , Banti Christina N. , Hadjikakou Sotiris K. 
Published: October 2024

ABSTRACTIn this study, we report the synthesis, characterization, and biological investigation of antimony(III) halide complexes with various coordination architectures constructed from thiophene thiosemicarbazones. Antimony(III) thiophene‐2‐carbaldehyde thiosemicarbazone complexes (1, 2, 4, and 5) exhibit a square pyramidal geometry, with ligands coordinated to the central antimony atom in two distinct binding modes. In contrast, antimony(III) 2‐acetylthiophene thiosemicarbazone complexes (3, 6, and 7) adopt a seesaw geometry. These complexes (1–7) represent the first reported examples of antimony(III) halide thiosemicarbazone compounds. The unique coordination environments observed in these complexes are of significant importance within the realm of antimony chemistry. These synthesized complexes exhibit different coordination geometries as well as potential biological activities. The antiproliferative activity against the human breast adenocarcinoma (MCF‐7) cell line and antimicrobial activity against Gram‐positive and Gram‐negative bacteria were assessed. Antimony(III) thiophene‐2‐carbaldehyde thiosemicarbazone complexes (1, 2, 4, and 5) showed significant antiproliferative activity with IC50 values ranging from 8.5 to 19.1 μM, while antimony(III) 2‐acetylthiophene thiosemicarbazone complexes (3, 6, and 7) had higher IC50 values. Additionally, the antimony complexes demonstrated selective antimicrobial activity against Gram‐negative bacteria.
Investigating the synergistic effects of carbon and glass fibers on the mechanical and thermal properties of phenol‐containing phthalonitrile composites
Authors: Daham Abbas , Zegaoui Abdeldjalil , Gorar Athar Ali Khan , Zhicheng Wang , Wang Jun , Tian Bo , Pan Zhong‐Cheng , Liu Wen‐Bin , Derradji Mehdi 
Published: October 2024

AbstractThe progressive development of lightweight composites exhibiting desirable thermo‐mechanical properties is an area of growing interest, particularly with the phthalonitrile (PN) based composites, which have shown great potential. However, our understanding of the mechanical and thermal properties of the phenol‐containing phthalonitrile (PN75) resin composites often reveals limitations that make them less suitable for specific structural applications. In this work, we focused on enhancing the mechanical and thermal properties of the PN75 resin through the incorporation of the 4‐aminophthalonitrile (4‐APN), resulting in improved the curing behaviors and increased thermal stability. Our investigation of the short carbon fiber (SCF) and short glass fiber (SGF) reinforced PN75 resin composites revealed that the hybrid SCF/SGF‐based composites at 15 wt% SCF and 15 wt% SGF content exhibited an excellent tensile and the flexural strength. Additionally, the thermogravimetric analysis demonstrated maximum onset degradation and decomposition temperatures at this ratio compared with the neat resin, also we evaluated the interfacial adhesion properties of the SCF/SGF and the PN75 resin composites. These findings contribute to the advancement of polymer composite materials and expand their potential applications across various industries.
Surface modification of talc powder by silane functionalized polycarboxylates and its effect on the performance of polyvinyl chloride composite
Authors: Xu Xue , Sun Xiaofei , Zhang Mucun , Zhang Haiqi , Liu Hongming , Xu Shiai 
Published: October 2024

AbstractIn this work, modified polycarboxylates were prepared by copolymerizing γ‐Methacryloxy propyl trimethoxyl silane (KH‐570) with acrylic acid and allyl polyoxyethylene ether. Fourier transform infrared (FTIR) spectroscopy and nuclear magnetic resonance (NMR) indicate that silane copolymerized polycarboxylates have been successfully synthesized. The talc powder (TP) modified with synthesized polycarboxylate and modified polycarboxylates was blended with polyvinyl chloride (PVC) to prepare composite films. FTIR and x‐ray photoelectron spectroscopy (XPS) were used to determine changes in the surface properties of unmodified and modified TP. The effects of TP and polycarboxylate‐modified TP on the tensile properties, light transmission and moisture transmission of the PVC composite films were investigated. Compared with untreated TP filled PVC film, the PVC composite films filled with organosilicon polycarboxylate‐modified TP exhibit enhanced tensile strength, light transmittance, barrier, and other properties. Especially, the tensile strength of PVC composite film filled with 7 wt% Si0.5‐PCE modified TP is increased by 19.5% and the elongation at break is increased by 21.6%. In addition, the moisture permeability of the composite film is reduced by a maximum of 80.6% compared with the pure PVC film.
3D Graphene‐Like Carbon Structures from Poly(Acrylic Acid): A Novel Synthetic Route
Authors: Simões Ana L. A. , de Carvalho Lílian A. , Lago Rochel M. , Ronconi Célia M. , Vieira Sara S. , Araujo Maria H. 
Published: October 2024

AbstractEmerging contaminants, such as the hormone 17α‐ethynylestradiol (EE), in aquatic environments pose a serious risk to both human and environmental health, making efficient removal essential. This study evaluated the effectiveness of three‐dimensional porous carbon structures derived from poly(acrylic acid) (PAAc, Carbopol 990) as adsorbents for removing EE from aqueous solutions. Activated carbon materials were prepared using varying ratios of KOH as an activating agent (PAAc : KOH; 1 : 0 AAC, 1 : 1 AC1, 1 : 2 AC2, and 1 : 3 AC3). Adsorption tests were conducted by adding 10 mg of the adsorbent to 40 mL of an EE solution (100 ppm, 20 % acetonitrile in water). Analyses including TGA, XRD, and Raman spectroscopy were performed to evaluate the materials’ structural properties and adsorption capacities. Among the materials, AC3 exhibited the highest adsorption capacity for EE (238 mg g−1), followed by AC2 (153 mg g−1) and AC1 (82 mg g−1). The superior efficiency of AC3 can be attributed to its larger surface area and pore volume, enabling greater interaction with EE molecules. These materials demonstrated higher adsorption capacities compared to commercial activated carbons and single‐walled carbon nanotubes. This work opens new possibilities for developing efficient adsorbents, contributing to more effective and sustainable solutions for water purification and environmental protection.
The Replication of Equivalence Studies
Authors: Micheloud Charlotte , Held Leonhard 
Published: October 2024

ABSTRACTReplication studies are increasingly conducted to assess the credibility of scientific findings. Most of these replication attempts target studies with a superiority design, but there is a lack of methodology regarding the analysis of replication studies with alternative types of designs, such as equivalence. In order to fill this gap, we propose two approaches, the two‐trials rule and the sceptical two one‐sided tests (TOST) procedure, adapted from methods used in superiority settings. Both methods have the same overall Type‐I error rate, but the sceptical TOST procedure allows replication success even for nonsignificant original or replication studies. This leads to a larger project power and other differences in relevant operating characteristics. Both methods can be used for sample size calculation of the replication study, based on the results from the original one. The two methods are applied to data from the Reproducibility Project: Cancer Biology.
Fabrication of Luminescent Titanium Dioxide Nanoparticles in a Biocompatible Approach: Its Potential for Photodecomposition and Germicidal Effects
Authors: Sajeevan K. , Vijayakumar S. , Vasantha S. , Prathipkumar S. , Al‐Ansari Mysoon M. , Srinivasan P. , Vidhya E. 
Published: October 2024

ABSTRACTThe fabrication of the green strategy of metallic oxide creation provides considerable profits via a minimum of effort, making it an acceptable substitute to the most laborious and challenging conventional processes. The suggested approach involved the creation of titanium dioxide (TiO2) nanoparticles through Orthosiphon stamineus extracts of leaves. The synthesized nanoparticles (NPs) were then characterized using XRD, FT‐IR, FE‐SEM with EDX, and UV–visible spectroscopy. UV–visible spectroscopy validated the presence of optical imperfections in the TiO2 NPs at frequencies of 286 nm. This research specifically focused on examining the photodecomposition and germicidal traits of NPs. Initiatives aimed must be made to mitigate the hazardous effects of TiO2 NPs in an ecologically sensitive way throughout their production. Exposing the dye methylene blue (MB), a major water polluting produced by garment manufacturing, to TiO2 NPs resulted in a considerable increase in photodecomposition efficiency. The photodecomposition process exhibited a rate of breakdown of 83%. The findings indicate that the diameter inhibition zone exhibits the most potent resistance versus pathogenic microorganisms. These results have led to the identification of a long‐term, sustainable, and ecologically beneficial solution for removing pollutants from water and biological properties.
Treatment of obstructive sleep apnea with CPAP improves daytime sleepiness and fatigue in cancer patients
Authors: Ganjaei Kimia G. , Wong Karen A. , Strauss Shiela M. , Carlsson Sigrid V. , Barton‐Burke Margaret , Tan Miranda 
Published: October 2024

AbstractBackgroundFatigue and sleep disorders are prevalent in cancer patients. Obstructive sleep apnea (OSA) commonly causes excessive daytime sleepiness (EDS) and fatigue. We hypothesize that treating cancer patients with OSA using positive airway pressure (PAP) will improve EDS and fatigue.MethodsA retrospective chart review of sleep clinic visits of cancer patients with newly diagnosed OSA was performed. Epworth Sleepiness Scale (ESS) and fatigue reported at baseline and within 6 months of starting PAP therapy were compared between PAP‐adherent and PAP‐non‐adherent patients.Results65 cancer patients with OSA and ESS >10 were recommended PAP therapy, including 45 patients with fatigue. 29 patients pursued PAP therapy with 79% (n = 23) adherent at follow‐up. The median baseline apnea hypopnea index (AHI) for OSA was 24.0 (interquartile range [IQR] 14.3, 32.3) and 23.8 (IQR 10.1, 42.8) events/hour among PAP‐adherent and PAP‐non‐adherent patients, respectively (p = 0.90). Median baseline ESS was 14.0 (IQR 12.0, 17.0) among adherent and 17.0 (IQR 11.0, 17.3) among non‐adherent patients (p = 0.73). The median ESS at follow‐up of the adherent and non‐adherent groups was 8.0 (IQR 6.0, 10.0) and 11.0 (IQR 8.0, 15.8), respectively (p = 0.08). Median ESS change was −5.0 (IQR −7.0, −4.0) in PAP adherent patients and −2.5 (IQR −5.25, −1.50) in PAP‐non‐adherent patients (p = 0.07). When the groups are examined separately, the median change in the PAP‐adherent group was highly significant (p = 0.001), while the ESS median change in the PAP‐non‐adherent group was considerably less (p = 0.04). 17 out of the 21 PAP‐adherent patients reporting fatigue at baseline indicated improvement at follow‐up.ConclusionsPAP therapy for OSA in cancer patients improves EDS and fatigue. Larger studies are necessary to evaluate the efficacy of PAP in improving fatigue in this population.
Phenolic Profile of Seedless Ziziphus mauritiana Fruits and Leaves Extracts with In Vivo Antioxidant and Anti‐Inflammatory Activities: Influence on Pro‐Inflammatory Mediators
Authors: Khanam Arifa , Ijaz Hussain Abdullah , Mohammed Esraa Haji , Nahar Lutfun , Rathore Hassaan A. 
Published: October 2024

AbstractThe present study aimed to assess the antioxidant and anti‐inflammatory activities of polyphenol‐rich extracts of seedless variety of Ziziphus mauritiana (SZM). Reverse Phase High Performance Liquid Chromatography (RP‐HPLC) analysis of SZM leaves and fruit extracts in ethanol revealed the presence of sixteen phenolics including chlorogenic acid, p‐coumeric acid, gallic acid, kaempferol, rutin and quercetin. Leaf extract showed higher total phenolic and total flavonoid contents (177.6 mg/100 g and 46.2 mg/100 g) than in fruit extract (137.8 mg/100 g and 14.1 mg/100 g). The leaf extract exhibited higher DPPH radical‐scavenging activity (63.5 %) than the fruit extract (58.2 %). The anti‐inflammatory activity was evaluated on carrageenan‐induced rat model and suppression of inflammatory biomarkers (Interleukin‐6, Tumor necrosis factor‐α and CRP) were studied. The fruit extract exhibited remarkable inhibition (98.1 %) at the dose level of 500 mg/kg body weight (BW), comparable to the standard drug indomethacin (98.4 %). Both extracts suppressed the inflammatory biomarkers and more pronounced results showed by the fruit extract including CRP, IL‐6, and TNF‐α. The leaf extract demonstrated the higher antioxidant potential as evident from the superoxide dismutase, catalase, malondialdehyde, glutathione peroxidase and glutathione levels. These findings suggest that SZM leaf and fruit extracts possess potential antioxidant and remarkable anti‐inflammatory properties and can play a significant role in mitigating oxidative stress.
Traditional Versus Distal Radial Access for Coronary Diagnostic and Revascularization Procedures: Final Results of the TENDERA Multicenter, Randomized Controlled Study
Authors: Babunashvili Avtandil M. , Pancholy Samir , Zulkarnaev Aleksei B. , Kaledin Alexander L. , Kochanov Igor N. , Korotkih Alexander V. , Kartashov Dmitriy S. , Babunashvili Mikhail A. 
Published: October 2024

ABSTRACTBackgroundTraditional transradial access (TRA) is widely used for coronary and non‐coronary interventions with significant improvements in procedural outcomes; however, it is associated with RAO that precludes repeat use of the same artery for possible future TRI and other purposes. Distal radial access (DRA) has been proposed as an effective alternative to decrease RAO rates. Published literature describing the RAO rate after DRA versus TRA from various RCT and clinical registries has shown conflicting results.ObjectivesThis study compared the forearm radial artery occlusion (RAO) rate assessed by Doppler ultrasound between distal and conventional radial access at 1‐year follow‐up after the initial procedure.MethodsTENDERA was a multicenter, randomized controlled study comparing DRA versus TRA for coronary diagnostic and interventional procedures using 5 or 6F hydrophilic‐coated sheaths. The primary endpoint was forearm RAO at 12 months after radial access. The secondary endpoints included puncture time, sheath insertion and total procedure time, radiation dose, and vascular access site‐related complications.ResultsEight hundred and fifty patients were randomized to either TRA (n = 418) and DRA (n = 432) groups. In the intention‐to‐treat analysis, the rate of forearm RAO at 12 months was observed in 39 patients (4.6%) and was significantly reduced in the DRA group compared with the TRA group (2.5% vs. 6.7%, RR 2.59 [95% CI 1.29–5.59], p = 0.010). Analysis in per protocol population has shown consistent results with forearm RAO rate 2.8% in the DRA group versus 6.5% in the TRA group (p = 0.008). The crossover rate was higher (4.6% vs. 1%, p = 0.013) and median hemostasis time was shorter (156.5 min vs. 180 min, p < 0.001) with DRA. Overall bleeding (BARC 1–2) and postprocedure hematoma > 5 cm occurred less frequently in the DRA group compared with the TRA group (3.2% vs. 20.5%, p < 0.001% and 9.0% vs. 27.0%, p < 0.001, respectively). No significant differences were observed in total procedure time and radiation dose between groups.ConclusionsDRA for coronary diagnostic and interventional procedures is associated with reduced forearm RAO rate and shorter hemostasis time, but a longer sheath insertion time and higher crossover rate compared with TRA.Trial RegistrationClinicalTrials.gov: NCT04211584.
N‐Heterocycle‐Substituted Hexa‐peri‐Hexabenzocoronenes with Windmill Architectures
Authors: Mörsel Sven , Ritterhoff Christian L. , Kellner René , Meyer Bernd , Hirsch Andreas 
Published: October 2024

AbstractWe describe the synthesis and computational investigation of N‐heterocycle‐substituted hexa‐peri‐hexabenzocoronenes (HBCs). Following our method for the preparation of thioether‐substituted HBCs, we prepared pyrrole‐, indole‐, carbazole‐, and 1H‐benz[g]indole‐substituted HBCs from the corresponding fluorinated precursors under microwave irradiation. A series of polysubstituted benzoindole‐HBCs with windmill architectures was also synthesized using the polyfluorinated HBC analogs, and the substituent effects on the electronic properties of the HBC core were investigated. Similar to the thioether substituted HBCs, the nature of the heterocycle does not influence the optoelectronic properties of the HBC core. The attachment of multiple benzoindole substituents leads to a bathochromic shift of the absorption and emission spectra, comparable to our previous studies. Due to the circular arrangement of the benzoindole moiety, the attachment of multiple substituents results in the presence of multiple conformers at room temperature. The rotation barrier can be overcome by heating the compounds to 323–333 K. Additionally, the investigation of the relaxed geometries shows two π‐stacking motifs within the conformers.
3D printing in and for chemistry lessons
Authors: Zell Lukas , Friedrich Jens 
Published: October 2024

AbstractAls additives Fertigungsverfahren gewinnt der 3D‐Druck in zahlreichen naturwissenschaftlichen und technischen Bereichen zunehmend an Bedeutung. Damit wird diese Technologie auch in der schulischen Berufsvorbereitung relevant. In diesem Artikel werden Möglichkeiten beleuchtet, wie diese innovative Technologie im Chemieunterricht integriert werden kann. Mit nur wenig Aufwand lassen sich hochwertige Unterrichtsmaterialien wie Modelle und ausgeklügelte Lernspiele herstellen. Mit etwas mehr Engagement und CAD‐Know‐how werden maßgeschneiderte Lösungen möglich. Die Kosten für Lehrmaterial sind daher deutlich geringer als gewöhnlich. Zudem kann der 3D‐Druck selbst ein Lerninhalt sein, bei dem Schüler Kunststoffe mit ihren typischen Eigenschaften als Werkstoffe kennen lernen und den Harzdrucker als Anwendung der radikalischen Polymerisation verstehen. Der Umgang mit digitalen Tools für den 3D‐Druck fördert in motivierender Weise die digitalen Kompetenzen, welche zunehmend für Lehrer und Schüler relevant werden.
MuDRA‐Based Virtual Screening of Terpenes for Anti‐Leishmania Infantum Activity: In Vitro Validation and Mechanistic Insights from Molecular Docking
Authors: Barros de Menezes Renata Priscila , Ferreira de Sousa Natália , Herrera‐Acevedo Chonny , Santos Aquino de Araújo Rodrigo , Durand Trigueiro Lira Nikole , Fechine Tavares Josean , Jorge Kato Massuo , Alex da Rocha Coelho Francisco , Sousa dos Santos Airton Lucas , Antonio da Franca Rodrigues Klinger , Bezerra Mendonça‐Júnior Francisco Jaime , Scotti Luciana , Tullius Scotti Marcus 
Published: October 2024

AbstractLeishmaniasis, caused by Leishmania parasites, presents a major global health challenge due to limitations of existing treatments, including toxicity, side effects, drug resistance, and high costs. This study utilized the MuDRA (Multi‐Descriptor Read Across) model for virtual screening to identify potential anti‐Leishmania infantum compounds. A set of 15 terpenes and steroids was screened, leading to the identification of four promising candidates—lupeol, xylodiol, morolic acid, and trachyloban‐18‐oic acid. These compounds demonstrated significant activity in both virtual screening and in vitro assays. To elucidate their potential mechanisms of action, we conducted molecular docking and dynamics studies, which revealed stable interactions with key target enzymes, such as trypanothione reductase and 14‐alpha demethylase (CYP51), crucial to the parasite's survival and pathogenesis. These findings provide valuable insights into novel mechanisms for targeting leishmaniasis, offering a promising basis for the development of new therapeutics. The integration of computational and experimental methods in this study not only advances our understanding of potential anti‐leishmanial agents but also highlights the effectiveness of this approach in discovering new drugs for neglected diseases. Further in vivo studies and clinical trials will be essential to validate the therapeutic potential of these.