bluuebunny/crossref_metadata_2025_split huggingface dataset:
Borderline Range Determined Using Data From Validation Study of Alternative Methods for Skin Sensitization: ADRA, IL‐8 Luc Assay, and EpiSensA
Authors: Kasahara Toshihiko , Yamamoto Yusuke , Nakashima Natsumi , Imamura Mika , Mizumachi Hideyuki , Suzuki Sho , Aiba Setsuya , Kimura Yutaka , Ashikaga Takao , Kojima Hajime , Ono Atsushi , Matsumoto Kazuhiko 
Published: October 2024

ABSTRACTMost predictive models that use alternatives to animal experiments divide judgements into two classes with a cutoff value for each model. However, if the results of alternative methods are close to the cutoff values, the true result may be ambiguous because of variability in the data. Therefore, the OECD GL497 uses a judgement method that establishes a borderline range (BR) around a cutoff value using a statistical method. However, because there is no detailed description of how the BR is calculated, we clarified two specific points. The scale‐constant correction method was used to calculate the median absolute deviation (MAD) around the median. In addition, the bottom‐raised transformation method was used when the data were “0” because calculation of the BR requires that all data are logarithmic. Indeed, the BRs for the amino acid derivative reactivity assay (ADRA), interleukin‐8 reporter gene assay (IL‐8 Luc), and epidermal sensitization assay (EpiSensA) were calculated using data from each validation study. The results showed that the BR for ADRA and IL‐8 Luc ranged from 4.1 to 5.9 and 1.25 to 1.57, respectively. Furthermore, the BRs of four genes (ATF3, GCLM, DNAJB4, and IL‐8) evaluated using EpiSensA ranged from 10.71 to 21.02, 1.64 to 2.45, 1.61 to 2.52, and 3.11 to 5.16, respectively. The difference (deviation) between the lower and upper BR limits and cutoff value for each alternative method were comparable to those of the alternative methods listed in the guidelines (DPRA, KerarinoSens, and h‐CLAT) and thus were considered as adequate.
Effects of MDA‐19 on Zebrafish Larval Behavior: Perspectives From Neurodevelopment, Oxidative Stress, and Metabolomics
Authors: Xu Boyang , Yan Jun , Zhou Yangtao , Zhang Feng , Wang Binjie , Wang Jiye , Wu Yuanzhao , Xu Yu 
Published: October 2024

ABSTRACTAs global regulations on synthetic cannabinoids tighten, illicit vendors increasingly turn to new structures of synthetic cannabinoids to evade legal scrutiny. MDA‐19, a novel synthetic cannabinoid, exhibited significant agonistic effects on type 2 cannabinoid receptors in vivo and showed emerging trends of abuse in illicit markets. However, research on the toxicological effects of MDA‐19 remains scarce. In this study, we examined the effects of MDA‐19 on neurodevelopment, behavior, oxidative stress, and metabolomics by exposing zebrafish embryos to MDA‐19 solutions with concentrations of 1, 10, and 20 mg/L over 5 days. Results revealed that exposure to 10 and 20 mg/L of MDA‐19 accelerated hatching in zebrafish embryos but led to reduced body length without affecting mortality or malformation. Furthermore, exposure to all concentrations of MDA‐19 resulted in diminished swimming ability and reduced activity time in zebrafish. Transgenic zebrafish (hb9‐GFP) exposed to MDA‐19 exhibited impaired development of spinal motor neurons. Notably, exposure to 20 mg/L MDA‐19 increased the levels of reactive oxygen species (ROS) in zebrafish and elevated the activity of antioxidant enzymes such as superoxide dismutase (SOD) and catalase (CAT), while the levels of the lipid oxidation product malondialdehyde (MDA) remained unaffected. Nontargeted metabolomics analyses showed that MDA‐19 interfered with multiple metabolic pathways affecting energy metabolism, such as alanine, aspartate, and glutamate metabolism; the citric acid cycle (TCA cycle), pantothenate, and coenzyme A biosynthesis; and purine metabolism. In conclusion, the present study provided the essential evidence for the neurotoxic effects of MDA‐19, which was associated with impaired neurodevelopment, dysregulation of oxidative stress homeostasis, and altered energy metabolism.
Enhancing sustainability and power generation from sewage‐driven air‐cathode microbial fuel cells through innovative anti‐biofouling spacer and biomass‐derived anode
Authors: Almasri Radwan A. , Barakat Nasser AM , Irfan Osama M 
Published: October 2024

AbstractBackgroundRecently, the concept of the membrane‐less microbial fuel cell (MFC) has gained traction to avoid the high internal resistance that is created upon utilizing conventional membranes. Nevertheless, an overlooked problem arises from the ingress of oxygen from the cathode side into the anolyte solution, fostering the formation of biofilms by aerobic microorganisms on the cathode surface. This biofilm layer poses a formidable impediment, leading to cell disconnection. Moreover, low surface area of conventional anodes is another important issue behind the low power density generation. In this research, a novel approach to circumvent biofilm formation and achieve stable and high‐power‐density output from MFCs by harnessing a commercial antibacterial spacer is introduced.ResultsAir‐cathode, sewage‐driven MFCs showed continuous power generation without the need for external microorganisms. Conversely, the absence of the innovative membrane resulted in a catastrophic power breakdown after 125 h of operation due to the formation of a dense biofilm layer on the cathode. Through the utilization of the proposed membrane strategy, stable power density output of 100 ± 8, 135 ± 11 and 142 ± 10 mW m−2 with carbon cloth, carbon paper and carbon felt anodes, respectively, was achieved. Moreover, a novel anode is introduced from graphitization of grape tree branches. The proposed anode could increase the generated power to 516 ± 17 mW m−2 from the sewage‐driven air‐cathode MFC, more than three times compared to the best conventional anode, carbon felt.ConclusionThis study provides significant solutions for sustainability, low‐performance and high‐cost problems of microbial fuel cells. © 2024 Society of Chemical Industry (SCI).
CuI–Zn(OAc)2 Catalyzed Selective CC Bond Cleavage of 1,3‐Diketones/β‐Ketoester for the Formation of Quinazolin‐4(3H)‐Ones: A Fast, Solvent‐Free, Synthetic Strategy Under Microwave Irradiation
Authors: Kausar Nazia , Afzal Mohd , Alarifi Abdullah , Al Masum Abdulla 
Published: October 2024

ABSTRACTCuI–Zn(OAc)2 catalyzed a new, fast, solvent‐free strategy for the synthesis of quinazolin‐4(3H)‐ones via selective scission of CC bond of the 1,3‐diketone (both cyclic and acyclic) and β‐ketoester was achieved under microwave irradiation. In contrast to the frequently applied synthetic strategy that involves cyclization‐oxidation sequence of anthranilamides (2‐aminobenzamides) with various aldehydes or benzyl alcohols, here, anthranilamide reacts with β‐ketoester/1,3‐diketo compounds in presence of CuI‐Zn(OAc)2 catalyst to form quinazolin‐4(3H)‐ones scaffold through an uncommon CC bond cleavage under solvent‐free mild conditions with excellent yields. Besides, this method displays its capacity for gram‐scale reactions.
Effects of energy‐gathered and energy‐divergent ultrasound on structure, DNA extraction and adulterated quantification of sweet potato vermicelli and its starch
Authors: Muyembe Diana Kavidia , Zhang Miao , Sun Hong‐Nan , Mu Tai‐Hua 
Published: October 2024

AbstractBACKGROUNDThe identification of adulterated sweet potato vermicelli faces significant challenges, seriously hindering the development of the vermicelli industry. Herein, we investigate effects of energy‐gathered ultrasound (EGU) and energy‐divergent ultrasound (EDU) (30, 40 and 50 W  L−1) on structure, DNA extraction and adulterated quantification of sweet potato vermicelli and its starch, thereby exploring their potential in adulteration of sweet potato vermicelli.RESULTSEGU‐assisted modified cetyltrimethylammonium bromide (CTAB) protocol with β‐mercaptoethanol significantly improved DNA extraction from sweet potato vermicelli (223.7–249.2 ng μL−1) and its starch (133.4–186.4 ng μL−1), followed by EDU‐assisted DNA extraction from sweet potato vermicelli (115.1–209.3 ng μL−1) and its starch (33.4–61.0 ng μL−1). Both EGU and EDU treatments resulted in the destruction of microstructure and crystalline structure, as well as changes in pasting and thermal properties of sweet potato vermicelli and its starch. Real‐time polymerase chain reaction (PCR) amplification results revealed that EGU and EDU enhanced the efficiency of DNA amplification, and EDU showed smaller cycle threshold (Ct) values than EGU. In addition, EDU‐assisted CTAB protocol combined with real‐time PCR could detect levels of less than 1% of cassava and maize starches in sweet potato vermicelli.CONCLUSIONEDU‐assisted CTAB protocol combined with real‐time PCR shows promise as a sensitive and reliable analytical tool for vermicelli adulteration. © 2024 Society of Chemical Industry.
Alle Eier in einen Korb oder nicht
Authors: Nieder Michael , Popp Tobias 
Published: October 2024

AbstractEin europäisches Patent schützt eine Erfindung in vielen Ländern. Mit dem neuen Einheitspatent gilt der Schutz bei geringeren Gebühren in einem bestimmten Territorium. Wie Unternehmen von der Entwicklung des europäischen Patentrechts profitieren, zeigen Beispiele aus der Pharmabranche.
Kontrollierte Reinheit
Authors: Hupach Sascha 
Published: October 2024

AbstractReinstwasser, Aqua purificata, unterliegt strengen Kontrollen. Das Gleiche gilt für die Anlagen, in denen es hergestellt wird. Seine Qualität lässt sich beispielsweise via Online‐ oder Prozessanalyse prüfen. Dazu sind Analysatoren nötig, die empfindlich und spezifisch die geforderten Parameter erfassen.
Semiempirische Quantenchemiemethoden/Trendbericht Theoretische Chemie 2024 (2/3)
Authors: Bannwarth Christoph 
Published: October 2024

AbstractZeitabhängige Simulationen der Elektronendynamik gewinnen für optische Materialien und lichtinduzierte Photoreaktionen an Gewicht. Verständliche visuelle Ergebnisdarstellungen und moderne effiziente Rechenverfahren helfen dabei, die Technik zu verbreiten. Renaissance der Semiempirik: In jüngerer Zeit tragen semiempirische Methoden wieder vermehrt dazu bei, die Vorhersagekraft quantenchemischer Simulationen zu steigern. Dichtefunktionaltheorie: Auf der Suche nach einem universellen Austauschkorrelationsfunktional sind mathematisch flexible Ansätze für Hybridfunktionale besonders vielversprechend, etwa lokale Hybridfunktionale oder Hybridfunktionale mit lokaler Reichweitenseparierung.
Nobelpreis für Chemie 2024: Proteine falten und entwerfen
Authors: Meiler Jens , Schoeder Clara 
Published: October 2024

AbstractDavid Baker, Nobelpreisträger für Chemie 2024, hat mit seiner Gruppe zur Jahrtausendwende die Software Rosetta geschaffen. Sie findet Aminosäuresequenzen, um Proteinstrukturen zu bauen. Wie das geht, was sich damit anfangen lässt und wie es war, beim Durchbruch dabei zu sein – das erzählen ein ehemaliger Postdoktorand Bakers und eine Forscherin, die Proteindesign für ihre Forschung nutzt.
Theoretical Perspective on the Sensing Mechanism of a Pyrazinium‐Based Fluorescent Probe Towards 2,4,6‐Trinitrophenol
Authors: Lv Meiheng , Wang Tingting , Zhang Yuhang , Cai Zexu , Gao Yue , Yan Feng , Zhang Yifan , Song Jiaqi , Liu Jianyong 
Published: October 2024

ABSTRACTRapid detection of chemical explosives plays a critical role in national security and public safety. An in‐depth study of the sensing mechanism is particularly urgent for the development of highly efficient, sensitive, and selective chemical sensors for the precise detection of chemical explosives. Density functional theory (DFT) and time‐dependent DFT approaches were used in this work to examine the sensing mechanism of a novel fluorescent probe 1‐benzyl‐3,5‐di (thiophen‐2‐yl)pyrazin‐1‐ium bromide (BTPyz) for the detection of 2,4,6‐trinitrophenol (TNP). A comprehensive theoretical exploration was carried out, and a different interaction mode between the probe and TNP from that in the original experiment was proposed. The π–π stacking was established to be the recognition interaction between BTPyz and TNP anion, and the active site was determined from the three potential sizes according to the Gibbs free energy analysis results. The rationality of the reaction mode and the π–π stacking product between the BTPyz and TNP (BTN) was further confirmed by the fluorescence properties (absorption and emission spectra). According to the findings of frontier molecular orbitals (FMOs), photoinduced electron transfer (PET) is the intrinsic mechanism through which TNP quenches the probe's fluorescence.
Using PBPK modeling to supplement clinical data and support the safe and effective use of dolutegravir in pregnant and lactating women
Authors: Ning Jia , Pansari Amita , Rowland Yeo Karen , Heikkinen Aki T. , Waitt Catriona , Almond Lisa M. 
Published: October 2024

AbstractOptimal dosing in pregnant and lactating women requires an understanding of the pharmacokinetics in the mother, fetus, and breastfed infant. Physiologically‐based pharmacokinetic (PBPK) modeling can be used to simulate untested scenarios and hence supplement clinical data to support dosing decisions. A PBPK model for the antiretroviral dolutegravir (mainly metabolized by UGT1A1) was verified using reported exposures in non‐pregnant healthy volunteers, pregnant women, and the umbilical cord, lactating mothers, and breastfed neonates. The model was then applied to predict the impact of UGT1A1 phenotypes in extensive (EM), poor (PM), and ultra‐rapid metabolizers (UM). The predicted dolutegravir maternal plasma and umbilical cord AUC in UGT1A1 PMs was 1.6‐fold higher than in EMs. The predicted dolutegravir maternal plasma and umbilical cord AUC in UGT1A1 UMs mothers was 1.3‐fold lower than in EMs. The predicted mean systemic and umbilical vein concentrations were in excess of the dolutegravir IC90 at 17, 28, and 40 gestational weeks, regardless of UGT1A1 phenotype, indicating that the standard dose of dolutegravir (50 mg q.d., fed state) is generally appropriate in late pregnancy, across UGT1A1 phenotypes. Applying the model in breastfed infants, a 1.5‐, 1.7‐, and 2.2‐fold higher exposure in 2‐day‐old neonates, 10‐day‐old neonates, and infants who were UGT1A1 PMs, respectively, compared with EMs of the same age. However, it should be noted that the exposure in breastfed infants who were UGT1A1 PMs was still an order of magnitude lower than maternal exposure with a relative infant daily dose of <2%, suggesting safe use of dolutegravir in breastfeeding women.
Functional Metallocenes as Cofactors Promote the Catalytic Performance of Mimetic Enzymes
Authors: Zhang Liyuan , Zhao Yan , Kong Weiheng , Zhang Hui , Zang Lin , Zhao Mingzhu , Zhang Jingchen , Kong Rong‐mei , Zhang En‐Sheng , Qu Fengli , Tan Weihong 
Published: October 2024

AbstractCoenzymes (cofactors) are essential for bio‐redox reactions, group transfer reactions, and heterogeneous reactions of bio‐enzymes, as well as the auxiliary transfer of electrons or atoms to promote bio‐enzyme activity. However, when mimetic enzymes are scaled to the micro or nanoscale levels, both the absence of cofactor activity and the presence of migrating internal atoms cause self‐depletion, eventually limiting sustained usage. Herein, cofactor regulation, a key issue long neglected in traditional mimetic enzyme construction is addressed. In particular, the construction of a mimetic enzyme with monomeric ferrocene is reported. The artificial enzyme consists of both a catalytic center (Fe2+/3+) and a proximate structural unit (functional cyclopentadienyl). The reducing properties of cyclopentadienyl are used as a cofactor to decrease activation energy required to catalyze Fe3+ to Fe2+, lower energy barriers to increase recycling, and, finally, promote electron transfer. This ferrocene‐based mimetic enzyme can achieve non‐depletion cycle catalysis by keeping the structures and properties of the enzyme constant after the catalytic reaction. Thus, this in situ self‐assembly construction of mimetic enzymes using functionalized proximate structural units as cofactors offers a niche concept to solve the predicament of self‐depletion such as that seen in traditional mimetic enzymes.
Engineering Steep Subthreshold Swings in High‐Performance Organic Field‐Effect Transistor Sensors
Authors: Wang Yiru , Huang Wanxin , Li Jiahao , Liu Shanshuo , Fu Jingwei , Wang Le , Wang Haotian , Li Wen , Xie Linghai , Ling Haifeng , Huang Wei 
Published: October 2024

AbstractOrganic field‐effect transistor (OFET)‐based sensors have gained considerable attention for information perception and processing in developing artificial intelligent systems owing to their amplification function and multiterminal regulation. Over the last few decades, extensive research has been conducted on developing OFETs with steep subthreshold swings (SS) to achieve high‐performance sensing. In this review, based on an analysis of the critical factors that are unfavorable for a steep SS in OFETs, the corresponding representative strategies for achieving steep SS are summarized, and the advantages and limitations of these strategies are comprehensively discussed. Furthermore, a bridge between SS and OFET sensor performance is established. Subsequently, the applications of OFETs with steep SS in sensor systems, including pressure sensors, photosensors, biochemical sensors, and electrophysiological signal sensors. Lastly, the challenges faced in developing OFET sensors with steep SS are discussed. This study provides insights into the design and application of high‐performance OFET sensor systems.
The Interfacial Ni/Fe─O─Y Bonds Contribute to High‐Efficiency Water Splitting
Authors: Hui Zhen Xin , Li Hui , Chen Zhi Wen , Wen Zi , Wang Guo Yong , Singh Chandra Veer , Yang Chun Cheng , Jiang Qing 
Published: October 2024

AbstractDeveloping economical and efficient electrocatalysts is critical for hydrogen energy industrialization through water electrolysis. Herein, a novel dual‐site synergistic NiFe/Y2O3 hybrid with abundant interfacial Ni/Fe─O─Y bonds is designed by density functional theory (DFT) simulations. In situ Raman spectra combined with DFT calculations reveal that the interfacial Ni/Fe─O─Y units greatly promote H2O dissociation and optimize the adsorption of both H* and oxygen species, achieving excellent activity and durability for hydrogen evolution reaction. As expected, NiFe/Y2O3 exhibits a low overpotential of 27 mV at 10 mA cm−2 and robust stability of over 200 h at 1000 mA cm−2, and also outstanding water splitting performance with a low cell voltage of 1.64 V at 100 mA cm−2, showing significant potential for real‐world applications.
Unlocking the Activity of Molecular Assemblies for CO2 Electroreduction in Zero‐Gap Electrolysers via Catalyst Ink Engineering
Authors: Pellumbi Kevinjeorjios , Kräenbring Mena‐Alexander , Krisch Dominik , Wiesner Wiebke , Sanden Sebastian , Siegmund Daniel , Özcan Fatih , Puring Kai junge , Cao Rui , Schöfberger Wolfgang , Segets Doris , Apfel Ulf‐Peter 
Published: October 2024

AbstractIn recent years, CO2 electrolysis, particularly the electrochemical reduction of CO2 to CO in zero‐gap systems, has gained significant attention. While Ag‐coated gas diffusion electrodes are commonly used in state‐of‐the‐art systems, heterogenized molecular catalysts like bis‐coordinated homoleptic silver(I) N,N‐bis(arylimino)‐acenaphthene (Ag‐BIAN) complexes are emerging as a promising alternative due to their tunability and high mass activity. In this study, the influence of ink composition on the performance of Ag‐BIAN‐based GDEs in zero‐gap electrolyzers (ZGEs) are systematically explored at 60 °C and 600 mA cm⁻2. Sedimentation analyses across various solvents informed the selection of optimal solvent‐catalyst and solvent‐carbon additive combinations, streamlining the GDE optimization process and reducing associated costs and time. These results demonstrate that solvent choice and dilution state of the ink are critical factors impacting CO2 reduction, achieving faradaic efficiencies for CO production (FECO) up to 67% at 600 mA cm⁻2 with catalyst loadings as low as 0.2 mg cm⁻2. These findings lay the groundwork for advancing from homogeneous H‐type cells to industrial ZGE systems through tailored ink engineering.
Balanced Adsorption Toward Highly Selective Electrochemical Reduction of CO2 to Formate
Authors: Su Die , Zhang Jingru , Liu Jin , Lv Shengyao , Xie Zhuoyang , Tu Yunchuan , Hu Xiaohua , Li Cunpu , Liu Bin , Wei Zidong 
Published: October 2024

AbstractTin‐based materials have been designed as potential catalysts for the electrochemical conversion of CO2 into a single product. However, such tin‐based materials still face the challenges of unsatisfactory selectivity, because the rate‐determining step is situated within the slow desorption step. In this work, a variety of tin‐based materials are synthesized using the electrospinning technique in an effort to control the adsorption strength during electrochemical reduction, therefore improving the selectivity of CO2 reduction toward formate. The optimized SnS material exhibits moderate adsorption strength to *OCHO and *HCOOH, and the appropriate atomic distance of Sn–Sn maintained the balanced adsorption posture of both intermediate. Therefore, the rate‐determining step can be shifted from the slow desorption of the *HCOOH step (Sn) to the first hydrogenation of the *OCHO species step (SnS). Due to this shift, the SnS/C electrode demonstrated excellent selectivity, with a Faradaic efficiency of 96% for the production of formate. A maximum current density of −12.5 mA cm−2 for formate is also achieved for a period of 33 h.
High‐Power and Long‐Lifespan Rechargeable Ion Batteries based on Na+‐Confined Na+/Mg2+ Coinsertion Chemistry
Authors: Chen Fuyu , Li Hong‐Yi , Zhong Qing , Cai Zijie , Wang Dong , Diao Jiang , Huang Guangsheng , Wang Jingfeng , Pan Fusheng 
Published: October 2024

AbstractMagnesium–sodium hybrid ion batteries (MSHIBs) are expected to achieve excellent rate capability. However, existing MSHIB cathodes exhibit low ionic conductivity and poor structural stability, resulting in low power density and cycle lifespan. Herein, sodium‐rich Na3.7V6O16·2.9H2O (Na‐rich NVO) nanobelts are synthesized as MSHIB cathodes. Excess Na+ induced NaO5 and NaO3 interlayer pins, which ensures NVO structural stability to accommodate Mg2+ and Na+. They also confine the migration pathway of cations to the diffusion direction, lowering the migration barriers of Mg2+ and enhancing the ionic conductivity. Excess interlayer Na+ increases the electronic conductivity of the involved Na‐rich NVO cathode. The cathode exhibits a high Mg2+ diffusion coefficient, and the resulting MSHIBs exhibit a power density of 3.4 kW kg−1 and a lifespan of 20 000 cycles at 5.0 A g−1, with a capacity retention rate of 85%. Overall, this study paves the way for designing and developing fast‐charging secondary batteries.