bluuebunny/crossref_metadata_2025_split huggingface dataset:
4‐Octyl itaconate alleviates experimental autoimmune prostatitis by inhibiting the NLRP3 inflammasome‐induced pyroptosis through activating Nrf2/HO‐1 pathway
Authors: Zhao Xiaohu , Feng Rui , Chen Juan , Jiang Qing , Hua Xiaoliang , Liang Chaozhao 
Published: December 2023

AbstractBackgroundChronic prostatitis demonstrates a prevalence rate of nearly 5%–10% among young and middle‐aged individuals, significantly affecting their daily lives. Researchers have obtained significant outcomes investigating the anti‐inflammatory properties of itaconic acid (IA) and its derivative, 4‐Octyl itaconate (4‐OI), against diverse chronic inflammatory disorders, such as osteoarthritis and airway inflammation. Nevertheless, whether IA can also exert anti‐inflammatory effects in chronic prostatitis requires extensive research and validation.MethodsHuman prostate tissues obtained through transurethral prostate resection (TURP) from individuals were divided into three groups based on different levels of inflammation using hematoxylin and eosin staining (H&E). Subsequently, immunohistochemistry (IHC) was employed to detect the expression of immune‐responsive gene 1 (IRG‐1) in these different groups. The animal experiment of this study induced experimental autoimmune prostatitis (EAP) in nonobese diabetic mice through intradermal prostate antigen injection and complete Freund's adjuvant. Then, the experimental group received intraperitoneal injections of different doses of 4‐OI, while the control group received injections of saline. Western blot (WB), H&E staining, and TUNEL staining helped analyze the prostate tissues, while enzyme‐linked immunosorbent assay (ELISA) helped evaluate serum inflammatory factors. Reactive oxygen species, superoxide dismutase (SOD), and malondialdehyde (MDA) were assessed for oxidative stress across experimental groups.ResultsIHC analysis of human prostate tissue depicts that IRG‐1 expression enhances as prostate inflammation worsens, highlighting the critical role of IA in human prostatitis. The application of 4‐OI increased Nrf2/HO‐1 expression while inhibited NLRP3 expression following the WB results, and its application resulted in a decrease in cell pyroptosis in prostate tissue, demonstrated by the results of TUNEL staining. Administering a Nrf2 inhibitor ML385 1 h before intraperitoneal injection of 50 mg/kg 4‐OI reversed the previous conclusion, further confirming the above conclusion from another perspective. Meanwhile, the ELISA results of serum inflammatory factors (IL‐1β, IL‐6, and TNF‐α), as well as the measurements of oxidative stress markers MDA and SOD, further confirmed the specific anti‐inflammatory effects of 4‐OI in EAP.ConclusionsThe present study indicates that 4‐OI can alleviates EAP by inhibiting the NLRP3 inflammasome‐induced pyroptosis through activating Nrf2/HO‐1 pathway, which may facilitate a novel approach toward prostatitis treatment.
The combined influence of west Pacific subtropical high and tropical cyclones over the northwest Pacific on Indian summer monsoon rainfall
Authors: Chaluvadi Roja , Varikoden Hamza , Mujumdar Milind , Ingle Sopan T. 
Published: December 2023

AbstractWe examined the interrelationship between the Indian summer monsoon rainfall (ISMR), the west Pacific subtropical high (WPSH), and tropical cyclone (TC) activity over the western north Pacific (WNP) Ocean during the peak monsoon season in 1951–2019. When WNP TCs are inactive (active), there is a noticeable 10° westward (eastward) shift observed along with intensification (weakening) of the WPSH. The WPSH and WNP TC activities are divided into four categories—an eastward shift of WPSH with active TCs (EA) and inactive TCs (EI), and a westward shift of WPSH with active TCs (WA) and inactive TCs (WI)—in order to investigate the combined influence of the WPSH and WNP TCs on ISMR during non‐El Niño–Southern Oscillation (non‐ENSO), El Niño, and La Niña phases. In the EA non‐ENSO cases, a surplus (deficit) rainfall was noticed over central (southern peninsular) India as a result of moisture convergence (low convective available potential energy, abnormal moisture divergence and downdraft); however, the rainfall is above normal over the Indian subcontinent. During the EI non‐ENSO case, an excess (deficit) regional rainfall activity was observed over east‐central India and parts of north India (southern peninsular India) through regional changes in atmospheric circulations and midtropospheric vertical velocity. In contrast, in WI (WA) non‐ENSO cases, the majority of India (southern peninsular and northeast India) experiences excessive precipitation while east‐central India (east and west central India) undergoes a deficit rainfall. This pattern is consistent with the spatial distribution of moisture flux convergence, convective available potential energy, and midtropospheric vertical velocity. In the case of non‐ENSO, the westward shift of the WPSH associated with inactive TCs is one of the favourable conditions for ISMR. In general, the effect of an eastward (westward) shift of the WPSH along with more (less) TCs during the non‐ENSO case is favourable to ISMR. On the other hand, rainfall patterns during ENSO are significantly associated with the circulation changes teleconnected to El Niño and La Niña conditions.
QSPR analysis to predict some quantum chemical properties of 2‐phenylindol derivatives as anticancer drugs using molecular descriptor and genetic algorithm multiple linear regression
Authors: Bahrami Samira , Shafiei Fatemeh , Marjani Azam , Momeni Isfahani Tahereh 
Published: December 2023

AbstractThermodynamic properties of molecules provide fundamental information for binding in fragment‐based drug discovery programs and for understanding complex interactions. Experimental measurements of some thermodynamic properties are not always feasible. Quantum mechanical methods and group contribution methods are the major toolboxes to obtain some theoretical quantities. In drug discovery and development, computational studies can reduce the costs and risks of bringing a new medicine to market. Computational methods have been widely used to optimize promising new ligands by estimating their binding affinity to proteins using the thermodynamic ligand binding parameters (Gibbs energy, enthalpy, entropy, and heat capacity). In this article, the relationship between molecular descriptors and quantum chemical properties, such as the Gibbs free energy (ΔG kJ mol−1) and enthalpy of formation (ΔHf kJ mol−1) of 2‐phenylindole derivatives as anticancer drugs is studied. These properties were calculated at the DFT‐B3LYP/6‐311G (d,p) level of quantum chemistry by Gaussian 09 software. Molecular descriptors were calculated by Dragon 5.4 software, and the stepwise multiple linear regression (MLR) and the Genetic algorithm (GA) techniques were used to select the best descriptors and build QSPR models. To evaluate the predictive ability of developed quantitative structure‐property relationship (QSPR) models, different internal and external validation methods were adopted. The predictive powers of the models were found to be satisfactory. The models revealed that 3D matrix‐based descriptors (H3D, SEig) are useful to predict the Gibbs free energy and enthalpy of formation of the investigated compounds respectively.
Structure, stability and reactivity of inverse sandwich complexes M‐Be3‐M and M‐Zn3‐M (M = Li, Na, K, Cu, Ag, Au)
Authors: Borah Ritam R. , Deka Rinu P. 
Published: December 2023

AbstractQuantum chemical calculations have b‐een carried out on the inverse sandwich type complexes formed between coinage and alkali metals with Be3 and Zn3 rings. Calculations reveal that the complexes are stable toward dissociation. Their Lewis acidic character has been evaluated using fluoride ion affinity (FIA) calculation, which reveals their strong acidic character. Topological analysis of electron density has also been performed to investigate the nature of the bond between the metal and the fluoride ion. Calculations reveal non covalent nature in case of alkali series and covalent nature in case of coinage metal series.
Preparation of NiMoO4/CdS and its Application as a Photocatalyst in H2 Evolution Reaction
Authors: Fu Qiuyan , Zhang Lijing , Zhu Yiyao , Zhou Xihang , Song Haonan , Yan Wenning , Xia Wenyan , Luo Zhanxiong , Gao Xiaoyan 
Published: December 2023

AbstractThe construction of heterojunction is considered to be an effective strategy for achieving efficient photocatalyst. The pure CdS shows low hydrogen production activity, for the low charges separation efficiency and the short electron and hole lifetime, which greatly limit its practical application. Therefore, we constructed heterojunction photocatalysts of NiMoO4/CdS by a simple solvothermal method. The photocatalytic hydrogen production activity of CdS was obviously improved by NiMoO4 loaded. The NiMoO4/CdS‐2 sample shows the highest H2 generation rate, which could reach 5830.49 μmolg−1 h−1, which is 122.3 times higher than that of pure CdS. The construction of heterojunction between CdS and NiMoO4 inhibits the recombination of photogenerated charges, prolongs the lifetime of photogenerated charges and improves photocatalytic hydrogen production performance. This work is important for the construction of an efficient catalytic system for the photocatalytic H2 evolution from water splitting.
Construction of MoS2/TiO2 Heterojunction for Excellent Photocatalytic Degradation of Tetracycline
Authors: Zhang Huabing , Huo Mingxia , Jia Ruodan , Xie Sicai , Zhong Yufeng , Sun Houxiang 
Published: December 2023

AbstractA series of MoS2/TiO2 heterojunction photocatalysts were prepared through the hydrothermal method and were analyzed via many characterizations. The tetracycline hydrochloride (TCH) was used to evaluate the performance of the photocatalysts under visible light. Compared with TiO2, the MoS2/TiO2 heterojunction has increased inhomogeneity and uneven grain size. The MoS2/TiO2 heterojunction exhibited the best activity for TCH degradation with a removal rate of 95.4 % in 120 min with a rate constant of. The reaction rate constants of MoS2/TiO2 heterojunction (0.0236 min−1) were 2.6 times and 18.2 times of the pure TiO2 and MoS2 (0.0090 min−1 and 0.0013 min−1), respectively. The research on the photocatalytic mechanism suggested that the charge transfer path conforms to the II‐scheme model, in which h+ and e− play a crucial role. This research provides strong practical support for the preparation of II‐scheme high‐efficiency photocatalytic materials.
Mesoscopic Stacking Reconfigurations in Stacked van der Waals Film
Authors: Heo Yoon Seong , Kim Tae Wan , Lee Wooseok , Choi Jungseok , Park Soyeon , Yeom Dong‐Il , Lee Jae‐Ung 
Published: December 2023

AbstractMesoscopic‐scale stacking reconfigurations are investigated when van der Waals (vdW) films are stacked. A method to visualize complicated stacking structures and mechanical distortions simultaneously in stacked atom‐thick films using Raman spectroscopy is developed. In the rigid limit, it is found that the distortions originate from the transfer process, which can be understood through thin film mechanics with a large elastic property mismatch. In contrast, with atomic corrugations, the in‐plane strain fields are more closely correlated with the stacking configuration, highlighting the impact of atomic reconstructions on the mesoscopic scale. It is discovered that the grain boundaries do not have a significant effect while the cracks are causing inhomogeneous strain in stacked polycrystalline films. This result contributes to understanding the local variation of emerging properties from moiré structures and advancing the reliability of stacked vdW material fabrication.
Novel Anticounterfeiting Solution Based on 2D Materials Produced by Electrochemical Exfoliation
Authors: Read Oliver , Parvez Khaled , Boyes Matthew , Song Xiuju , Wang Jingjing , Fiori Gianluca , Casiraghi Cinzia 
Published: December 2023

AbstractThis work demonstrates the use of 2D materials (2DMs) as identification tags by exploiting their unique shape. Electrochemical exfoliation enables the production of large quantities of optically accessible 2DMs with diverse morphology and large lateral sizes up to 20 µm. Image processing techniques are used to facilitate shape identification and matching within a dataset of 500 unique nanosheets. Rotational and translation invariant shape matching with no false positive matches between over 100 000 unique shape pairings is shown. The approach enables individual nanosheets to be deposited onto products, such as packaging of luxury goods, pharmaceuticals, banknotes, etc., as a unique seal of authenticity. Quick inspection of the nanoscale tag by optical microscopy allows the shape to be compared against the genuine dataset, enabling unique identification. The optical features of 2D materials, such as Raman and/or photoluminescence signals can be used as an additional chemical fingerprint, making the anticounterfeiting solution very robust.
Molecular Engineering of Rylene Diimides via Sila‐Annulation Toward High‐Mobility Organic Semiconductors
Authors: Xue Ning , Chen Kai , Liu Guogang , Wang Zhaohui , Jiang Wei 
Published: December 2023

AbstractThe continuous innovation of captivating new organic semiconducting materials remains pivotal in the development of high‐performance organic electronic devices. Herein, a molecular engineering by combining sila‐annulation with the vertical extension of rylene diimides (RDIs) toward high‐mobility organic semiconductors is presented. The unilateral and bilateral sila‐annulated quaterrylene diimides (Si‐QDI and 2Si‐QDI) are designed and synthesized. In particular, the symmetrical bilateral 2Si‐QDI exhibits a compact, 1D slipped π–π stacking arrangement through the synergistic combination of a sizable π‐conjugated core and intercalating alkyl chains. Combining the appreciable elevated HOMO levels and reduced energy gaps, the single‐crystalline organic field‐effect transistors (SC‐OFETs) based on 2Si‐QDI demonstrate exceptional ambipolar transport characteristics with an impressive hole mobility of 3.0 cm2 V−1 s−1 and an electron mobility of 0.03 cm2 V−1 s−1, representing the best ampibolar SC‐OFETs based on RDIs. Detailed theoretical calculations rationalize that the larger transfer integral along the π–π stacking direction is responsible for the achievement of the superior charge transport. This study showcases the remarkable potential of sila‐annulation in optimizing carrier transport performances of polycyclic aromatic hydrocarbons (PAHs).
Nucleation‐Supersaturation Dual‐Drive Crystallization Strategy Enables Efficient Protein Crystallization
Authors: Yan Yizhen , Wang Junyou , Lu Xuechun , Yuan Weikang , Zhang Xiangyang 
Published: December 2023

AbstractA rational crystallization strategy is essential to obtain high‐quality protein crystals, yet the established methods suffer from different limitations arising from the single regulation on either nucleation or supersaturation. Herein, a nucleation‐supersaturation dual‐driven crystallization (DDC) strategy that realizes synergistic regulation of heterogeneous nucleation sites and solution supersaturation based on dual surface and confinement effects for efficient protein crystallization is reported. This strategy relies on a p(PEGDA‐co‐DMAA) hydrogel template with pre‐filled NaCl under designed concentrations. Once dropping hen egg white lysozyme (HEWL) protein solution on the hydrogel, the wrinkled surface provides numerous nucleation sites, while the internal structure regulates the solution supersaturation in the crystallization region through diffusion. Finally, DDC strategy can create high‐quality HEWL crystals with large sizes (100–300 µm), well‐defined morphologies (hexagon and tetragon), and a significantly accelerated nucleation time (9–12 times faster than that achieved using the conventional hanging drop method). It also performs well at wider protein concentrations (10–50 mg mL−1) and categories (e.g., achieving fast crystallization and large‐size crystals of trypsin), therefore demonstrating clear advantages and great potential for efficiently fabricating protein crystals desirable for diverse applications.
Capturing Protein–Protein Interactions with Acidic Amino Acids Reactive Cross‐Linkers
Authors: Liao Qing‐Qing , Shu Xin , Sun Wei , Mandapaka Hyma , Xie Feng , Zhang Zhengkui , Dai Tong , Wang Shuai , Zhao Jinghua , Jiang Hong , Zhang Long , Lin Jinzhong , Li Shu‐Wei , Coin Irene , Yang Fan , Peng Jinrong , Li Kui , Wu Haifan , Zhou Fangfang , Yang Bing 
Published: December 2023

AbstractAcidic residues (Asp and Glu) have a high prevalence on protein surfaces, but cross‐linking reactions targeting these residues are limited. Existing methods either require high‐concentration coupling reagents or have low structural compatibility. Here a previously reported “plant‐and‐cast” strategy is extended to develop heterobifunctional cross‐linkers. These cross‐linkers first react rapidly with Lys sidechains and then react with Asp and Glu sidechains, in a proximity‐enhanced fashion. The cross‐linking reaction proceeds at neutral pH and room temperature without coupling reagents. The efficiency and robustness of cross‐linking using model proteins, ranging from small monomeric proteins to large protein complexes are demonstrated. Importantly, it is shown that this type of cross‐linkers are efficient at identifying protein–protein interactions involving acidic domains. The Cross‐linking mass spectrometry (XL‐MS) study with p53 identified 87 putative binders of the C‐terminal domain of p53. Among them, SARNP, ZRAB2, and WBP11 are shown to regulate the expression and alternative splicing of p53 target genes. Thus, these carboxylate‐reactive cross‐linkers will further expand the power of XL‐MS in the analysis of protein structures and protein–protein interactions.
Novel Single Emissive Component Tridurylboron‐TPU Solid Polymer Ratiometric Fluorescence Thermometers
Authors: Liu Xuan , Hou Jian , Ou Jingmei , Yan Manling 
Published: December 2023

AbstractTemperature measurements with high spatial resolution and accuracy can provide crucial data for understanding the changing process of microregion. Non‐contact ratiometric fluorescence thermometers have received widespread attention for their sensitivity and interference resistibility. However, polymer and organic dye thermometers with such ratiometric fluorescence are very rare, and their applicability and processability are limited. In this study, novel tridurylboron compounds PPB1, PPB2, and PPB3 are designed and synthesized. They exhibit significant temperature responsive ratiometric fluorescence when dispersed in thermoplastic polyurethane elastomers (TPU). With a self‐referencing feature and protection of TPU solid polymer, such fluorescence thermometers possess strong interference resistibility. From −10° to 60 °C, the fluorescence peak of PPB1‐TPU system redshifted by 41 nm, the fluorescence color changes from blue to green. For the fluorescence ratiometric temperature measurement procedure, the absolute sensitivity is 14.5% °C−1 (40 °C) and relative sensitivity is 6.3% °C−1 (35 °C), which is much higher than reported solid polymer fluorescence thermometers. The temperature‐responsive ranges can be adjusted by altering the types of polymer substrate and the number of the substituents. Such tridurylboron‐TPU polymer fluorescence thermometers can be applied in aqueous environment and processed into devices of various shapes and sizes, demonstrating great potential for application.
Pore‐Engineered Hydrogen‐Bonded Supramolecular Fluorosensor for Ultrasensitive Determination of Copper Ions
Authors: Chen Haiting , Huang Haoquan , Xu Huiying , Wu Tong , Xu Yanbin , Ma Xiaomin , Yi Wei , Chen Guosheng , Huang Siming , Ouyang Gangfeng 
Published: December 2023

AbstractThe selective quantification of copper ions (Cu2+) in biosamples holds great importance for disease diagnosis, treatment, and prognosis since the Cu2+ level is closely associated with the physiological state of the human body. While it remains a long‐term challenge due to the extremely low level of free Cu2+ and the potential interference by the complex matrices. Here, a pore‐engineered hydrogen‐bonded organic framework (HOF) fluorosensor is constructed enabling the ultrasensitive and highly selective detection of free Cu2+. Attributing to atomically precise functionalization of active amino “arm” within the HOF pores and the periodic π‐conjugated skeleton, this porous HOF fluorosensor affords high affinity toward Cu2+ through double copper–nitrogen (Cu─N) coordination interactions, resulting in specific fluorescence quenching of the HOF as compared with a series of substances ranging from other metal ions, metabolites, amino acids to proteins. Such superior fluorescence quenching effect endows the Cu2+ quantification by this new HOF sensor with a wide linearity of 50–20 000 nm, a low detection limit of 10 nm, and good recoveries (89.5%–115%) in human serum matrices, outperforming most of the reported approaches. This work highlights the practicability of hydrogen‐bonded supramolecular engineering for designing facile and ultrasensitive biosensors for clinical free Cu2+ determination.
Regulation of Sulfur Atoms in MoSx by Magneto‐Electrodeposition for Hydrogen Evolution Reaction
Authors: Li Changdian , Chen Qian , Zheng Ruobing , Huan Jie , Bai Jin , Zhu Lili , Huang Yanan , Zhu Xuebin , Sun Yuping 
Published: December 2023

AbstractCompared with crystalline molybdenum sulfide (MoS2) employed as an efficient hydrogen evolution reaction (HER) catalyst, amorphous MoSx exhibits better activity. To synthesize amorphous MoSx, electrodeposition serving as a convenient and time‐saving method is successfully applied. However, the loading mass is hindered by limited mass transfer efficiency and the available active sites require further improvement. Herein, magneto‐electrodeposition is developed to synthesize MoSx with magnetic fields up to 9 T to investigate the effects of a magnetic field in the electrodeposition processing, as well as the induced electrochemical performance. Owing to the magneto‐hydrodynamic effect, the loading mass of MoSx is obviously increased, and the terminal S2− serving as the active site is enhanced. The optimized MoSx catalyst delivers outstanding HER performance, achieving an overpotential of 50 mV at a current density of 10 mA cm−2 and the corresponding Tafel slope of 59 mV dec−1. The introduction of a magnetic field during the electrodeposition process will provide a novel route to prepare amorphous MoSx with improved electrochemical performance.