bluuebunny/crossref_metadata_2025_split huggingface dataset:
Pro‐inflammatory dietary pattern and the risk of female gout: sex‐specific findings from three prospective cohort studies
Authors: Rai Sharan K. , Choi Hyon K. , Lu Na , Yokose Chio , Lin Kehuan , Lee Dong Hoon , Tabung Fred K. , McCormick Natalie 
Published: January 2025

ObjectiveWe aimed to determine whether a pro‐inflammatory dietary pattern (mechanism‐based diet) is associated with incident female gout among two large cohorts of US women.MethodsWe prospectively followed 79,104 women from Nurses’ Health Study (NHS; 1984‐2016) and 93,454 women from NHSII (1991‐2017); 45,445 men from Health Professionals Follow‐up Study (1986‐2016) served as a comparison cohort. Validated food frequency questionnaires were used to calculate Empirical Dietary Inflammatory Pattern (EDIP; food‐based index predictive of circulating inflammatory biomarkers) scores every 4‐years. Cox proportional hazards models were used to evaluate multivariable associations between EDIP and incident, physician‐diagnosed gout. We further tested whether these associations were independent of key guideline‐based healthy eating patterns that previously showed beneficial associations with gout (i.e., Dietary Approaches to Stop Hypertension [DASH], Alternative Health Eating Index [AHEI]).ResultsWe documented 5,425 incident female gout cases over 4,372,320 person‐years. EDIP was positively associated with female gout risk; hazard ratio (HR; 95% confidence interval [CI]) for the most vs. least pro‐inflammatory quintile was 2.02 (1.83, 2.22). Additional adjustment for BMI attenuated this association (HR=1.71 [1.55, 1.88]). Reversing the EDIP score, women in the most anti‐inflammatory EDIP quintile had largest magnitude of protective association for gout (HR=0.58 [0.53, 0.65]) compared to HRs for healthiest DASH (0.80 [0.73, 0.87]) and AHEI quintiles (0.81 [0.74, 0.89]). The magnitude of association between EDIP and male gout was substantially smaller (HR=1.24 [1.13, 1.37]; P‐heterogeneity <0.0001).ConclusionThese findings support a pivotal role of inflammation as a potential modulator between diet and gout onset, particularly among women.image
Tailoring the Composition of Ternary NiCoFe Layered Double Hydroxide with Graphitic Carbon Nitride as a Positive Electrode Material for High‐Performance Hybrid Supercapacitors
Authors: Elanthamilan Elaiyappillai , Wang Sea‐Fue 
Published: January 2025

AbstractThis work reports a simple hydrothermal‐assisted method to prepare a high‐performance nickel cobalt iron layered double hydroxide/graphitic carbon nitride (NiCoFe LDH/g‐C3N4) composite for supercapacitor (SC) applications. Various spectral and analytical techniques were used to confirm the formation of NiCoFe LDH/g‐C3N4 composite. The NiCoFe LDH/g‐C3N4 composite demonstrates battery‐like SC behavior in the three‐electrode measurements. The NiCoFe LDH/g‐C3N4 composite has a maximum specific capacity (366 C g−1 at 1 A g−1) compared to the individual NiCoFe LDH and g‐C3N4 electrode materials. Further, the NiCoFe LDH/g‐C3N4 composite electrode shows 89 % capacity retention even after 8000 galvanostatic charge‐discharge (GCD) cycles at 6 A g−1. In addition, a hybrid supercapacitor (HSC) is fabricated by using NiCoFe LDH/g‐C3N4 composite as a positive electrode and activated carbon (AC) as a negative electrode. The as‐fabricated NiCoFe LDH/g‐C3N4//AC HSC demonstrates an impressive energy density of 76.44 Wh kg−1 and a power density of 1279.9 W kg−1, along with excellent long‐term cycle stability of 83 % capacity retention even after 6000 GCD cycles at 6 A g−1. Considering its simplicity of fabrication and exceptional energy storage capabilities, the as‐fabricated NiCoFe LDH/g‐C3N4//AC hybrid supercapacitor has significant promise for practical use in the near future.
Heart Rate Variability: A Psychophysiological Factor Related to Both Regular Physical Activity and Eudaimonic Well‐Being Among Young Adults
Authors: Murakami Yoshino , Goto Daisuke , Tsukamoto Hayato , Yamaura Kazuho , Hashimoto Takeshi 
Published: January 2025

ABSTRACTIntroductionEudaimonic well‐being (EWB), which refers to optimal human functioning, is associated with psychophysiological outcomes, such as reduced inflammation and a lower risk of depression. Although physical activity (PA) and mindfulness have been shown to be predictive factors for EWB, potential mediators of the relationships of PA or mindfulness with EWB have yet to be identified. PA, mindfulness‐related psychophysiological factors (including serotonin [5‐HT], oxytocin [OXT]), and dopamine [DA] levels), and heart rate variability (HRV) have been shown to be associated with mental disorders or emotion regulation capacity.PurposeThe purpose of this study is to explore the potential psychophysiological factors associated with PA, mindfulness and EWB.MethodsA total of 49 young adults (25 males, 24 females) were included with an average age of 25 years (± 5). Plasma 5‐HT, OXT, and DA levels were obtained via blood samples from the brachial vein and were analyzed with enzyme‐linked immunosorbent assays (ELISAs), and HRV was obtained via 5‐min electrocardiograms (ECGs), with participants in the supine position. Spearman's correlation analyses were performed, followed by partial correlation analyses controlling for age, sex, and social status (i.e., student or working professional).ResultsHRV was found to be positively correlated with both moderate‐intensity PA (r = 0.47, p = 0.04) and EWB (purpose in life; r = 0.50, p = 0.03), even after controlling for relevant variables. On the other hand, neither 5‐HT, OXT, nor DA was correlated with PA, mindfulness, and EWB.ConclusionThese results suggest that HRV may mediate the relationship between PA and EWB. Additional intervention studies are needed to elucidate the causal relationships among PA, HRV, and EWB.
Factors Related to Parents' Sensitivity to Violence Against Child in Türkiye: A Cross‐Sectional Study
Authors: Dogan Ozge Nur , Artan Taner , Arifoglu Ahmed Taha , Arici Aylin 
Published: January 2025

ABSTRACTThe literature indicates that parents can also be perpetrators of violence against children, which is influenced by various factors. This study investigated the relationships between parents' prosocial behaviour, educational status and adverse childhood experiences on their tendency to engage in physical violence against children. A quantitative research design and convenience sampling were utilized, with 500 parents residing in Türkiye, who had children under 18 years of age. The statistical significance level was set at p < 0.05, with a reliability interval of 95%. The data were evaluated using a moderated moderation analysis method. The results of the study indicated that the asssociation of parents' adverse childhood experiences on prosocial behaviour and sensitivity to child‐directed violence varies depending on their level of education. The interaction between adverse childhood experiences and educational level was found to have a significant association with the relationship between parents' prosocial behaviour and sensitivity to child‐directed violence. Various recommendations were made at the end of the study.
Phytochemical‐Based Drug Discovery for Breast Cancer: Combining Virtual Screening and Molecular Dynamics to Identify Novel Therapeutics
Authors: Durgawale Trupti Pratik , Rajashakar V. , Gupta Jeetendra Kumar , Banu S. Shakila , Galla Sri Hari , Singh Jyoti , Rao A. Anka , Prasad P. Dharani , Chaudhari Pritam Bhagawat , Mortuza Mohammad Rakib , Sweilam Sherouk Hussein , Asiri Mohammed , Amin Md Al , Utpal Biswajit Kumar , Mohammad Badrud Duza 
Published: January 2025

ABSTRACTMaternal embryonic leucine zipper kinase (MELK), a pivotal signaling protein, plays a crucial role in various physiological processes, such as cell growth, survival, and differentiation. There is currently a growing interest in MELK as a promising therapeutic target for multiple cancers, including triple‐negative breast cancer (TNBC). Exploring MELK as a target offers a prospective strategy to impede cancer progression and enhance the efficacy of conventional anticancer therapies. In this study, we employed a multistep docking procedure to evaluate the anticancer potential of phyto‐compounds from the NPACT and PhytoHub databases targeting the MELK protein. A collection of 23 740 compounds underwent hierarchical multistep docking, accompanied by an analysis of binding interactions. The extensive analysis identified five compounds (PHUB000697, PHUB002010, NPACT00373, PHUB002005, and PHUB001739) as potent inhibitors of the MELK protein, exhibiting docking scores lower than −11 Kcal/mol, that is, −12.90, −12.00, −11.23, −11.19, and −11.09 Kcal/mol, respectively. PHUB000697 exhibited very crucial interactions with Gly20, Lys40, Cys89, and Glu93 (2.74 Å). To evaluate the stability of protein–ligand interactions in dynamic states, 100 ns molecular dynamics (MD) simulations were conducted using the entire trajectory, revealing a substantial binding affinity for all identified compounds toward the MELK protein. Consequently, these five compounds emerge as promising candidates for future drug development targeting the MELK protein in treating TNBC. However, experimental assessment is essential to understand the molecular interaction mechanisms better. We are aiming to report a few in vitro and in vivo studies on these compounds to validate the computational results.
A Novel Technique of “Drag‐Drill” for Retrograde Chronic Total Occlusion Revascularization in Heavily Calcified Tortuous Lesions: A Case Report
Authors: Yang Shengwen , Zhao Lin , Zhang Tao 
Published: January 2025

ABSTRACTWe report the case of a 73‐year‐old male with a history of recurrent coronary interventions who presented with progressive angina and was diagnosed with a chronic total occlusion (CTO) of a heavily calcified and tortuous right coronary artery (RCA). Standard antegrade and retrograde techniques were attempted but failed due to the complexity of the lesion. A novel “Drag‐Drill” technique was employed, utilizing a retrogradely externalized RG3 guidewire as a rotational atherectomy wire, enabling successful rotational atherectomy and percutaneous coronary intervention (PCI). The technique involved protecting the distal tip of the guidewire with a retrograde microcatheter to maintain stability and prevent vascular injury. At the 3‐month follow‐up, the patient remained angina‐free. This case highlights the “Drag‐Drill” strategy as an innovative and effective approach for the treatment of severely calcified and tortuous CTO lesions, underscoring the importance of tailored techniques in complex cases.
Liposarcoma of the Spermatic Cord With Signs and Symptoms Mimicking the Inguinal Hernia: A Rare Case Report
Authors: Mansour Somar , Layka Khedr , Mansour Abdallah N. , Mansour Majd N. , Mansour Majd E. , Muhammad Muhammad Sinan , Issa Rana 
Published: January 2025

ABSTRACTLiposarcoma of the spermatic cord (LSC) is extremely rare; < 200 cases were reported in the medical literature. Because of the rarity of these tumors and their presentation as a painless inguinal or scrotal mass, preoperative diagnosis is uncertain and they are frequently misdiagnosed as inguinal hernias.
Poly(1,3‐Dioxolane)‐Modified Li1.3Al0.3Ti1.7(PO4)3 as the Electrolyte for Enhanced Solid Lithium Metal Batteries
Authors: Pan Qi , Yang Wanliang , Wu Chen , Xie Dongjia , Wang Yuan 
Published: January 2025

AbstractLi1.3Al0.3Ti1.7(PO4)3 (LATP) as the solid‐electrolyte has attracted much attention for Li‐ion batteries. However, the unstable LATP/Li interface and the insufficient contact between the anode/cathode and LATP usually lead to the structural collapse of LATP and the large solid–solid interfacial resistance for Li+ transport. Herein, a poly(1,3‐dioxolane) (PDOL) adhesive layer was constructed by a Al(OTf)3‐induced in‐situ solidification process between the interface of LATP and anode/cathode. Such PDOL interfacial adhesive layer alleviates adverse reduction reactions at the LATP/Li interface and provides stable and well‐contacted bilateral electrode interfaces. Benefitting from the PDOL interfacial adhesive, the Li|adhesive‐LATP|Li symmetric cells achieve a current density up to 0.7 mA cm−2 and exhibit a good cycling stability for more than 2750 h at 0.1 mA cm−2, and the Li|adhesive‐LATP|LiFePO4 solid‐state batteries with interface modification exhibit a capacity of 158 mAh g−1 at 0.2 C with a retention of 94 % after 100 cycles.
Controlled Self‐assembly of Nanographdiynes Mediated by Molecular Dipoles Induced by Rotatory Asymmetric Substituents
Authors: Chen Jing , He Jingyi , Wu Xingzhong , Li Yongjun 
Published: January 2025

AbstractThe discrete π‐ stacks of specific lengths and orientation is crucial for understanding the impact of intermolecular interactions on optical or electronic properties of nanographdiynes. We designed and synthesized nanographdiynes modified with bulky rotatable asymmetric substituents. The peripheral substituents with different push‐pull electronic properties can induce molecular dipoles perpendicular to nanoGDY π surface with different orientation. Mediated by directional dipole‐dipole interactions, o‐TBGDY substituted with electron‐donating tert‐butylphenyl groups cofacially dimerized with a twist angle, involving intermolecular interlocking of ortho‐substituted tert‐butylphenyl groups. In contrast, OTFGDY substituted with electron‐withdrawing trifluorophenyl groups formed dimeric H‐aggregates with an in‐plane shift along one diyne linkage, in which the ortho‐substituted trifluorophenyl groups point toward the outside of the interacting π‐plane. o‐TBGDY can only exist as isolated H‐dimer in the solid state, while OTFGDY can form a hybrid tetramer of H‐ and J‐aggregates. Our researches reveal a new method for preparing discrete π‐stacked dye assemblies with well‐defined optoelectronic properties.
Catalytic Asymmetric De Novo Synthesis of Chiral Pyrroles Through Desymmetrizing Oxidative [3+2]‐Cycloaddition and the Van Leusen Reaction
Authors: Khuntia Rupkumar , Maity Diptendu , Chandra Pan Subhas 
Published: January 2025

AbstractCentral chirality in heteroarene derivatives arising from unsymmetrically substituted heteroarene rings is an intriguing but underexplored topic. Herein, we reported the first catalytic enantioselective de novo construction of centrally chiral pyrroles through desymmetrizing oxidative [3+2]‐cycloaddition by employing silver catalysis. This judicious desymmetrization can produce at least four continuous stereogenic centers without creating any additional stereocenter. Furthermore, to introduce a more diverse set of substituents, we developed the first catalytic asymmetric Van Leusen reaction with α–substituted TosMIC for the synthesis of centrally chiral pyrroles. A wide range of polycyclic 2‐substituted, 3,4‐fused pyrroles were obtained in high yields and with good to high enantioselectivities. This report includes the elaboration of methanobenzo[f]isoindole to synthetically challenging building block chiral isoindole compounds, which are synthesized enantioselectively for the first time.
Designing Multifunctional AIEgens by Molecular Engineering of Imidazo[1,2‐a]pyridine For Color Tunable Molecular Salts, Anti‐Counterfeit Applications and Sensing of Mn2+, Ag+, and Fe3+
Authors: Yashwantrao Gauravi , Naik Vaishnavi , Badani Purav , Saha Satyajit 
Published: January 2025

AbstractMechanochromic materials, known for their ability to change color in response to mechanical stimuli such as pressure, stretching, grinding, or rubbing, hold significant importance due to their diverse applications. In this study, we synthesized and characterized two novel pyridine‐tethered imidazo[1,2‐a]pyridine mechanoresponsive luminogens with appended tetraphenylethene, named GBY‐10 and GBY‐11. GBY‐10 exhibited reversible mechanofluorochromism, while GBY‐11 did not revert to its original color after solvent fuming. The photophysical properties of these luminogens were significantly influenced by the position of the terminal pyridine. Additionally, we created color‐tunable mechanoresponsive molecular salts by co‐grinding GBY‐11 with various aryl acid derivatives. Co‐grinding GBY‐11 with pentafluorobenzoic acid resulted in a significant bathochromic shift of the emission maxima by 66 nm, compared to 37 nm and 12 nm shift for benzoic acid and para‐nitrobenzoic acid, respectively. This counter‐ion‐dependent luminescence suggests strong electronic interactions between the counter ions. These luminogens also demonstrated reversible pH‐responsive behaviour, making them suitable for anti‐counterfeiting applications. Furthermore, the pyridine‐functionalized luminogen, GBY‐10, showed metal ion detection (Mn2+, Ag+, Fe3+) ability in water, with detection limits as low as 0.0043, 0.015, and 0.0029 mM, respectively. This report opens new avenues for designing promising AIE‐active materials for potential applications in anti‐counterfeiting, sensing, optoelectronics, and biomedicine. A de‐novo approach of engineering imidazo[1,2‐a]pyridine scaffold to mechanoresponsive AIE‐active molecules for anti‐counterfeiting and metal sensing applications. By co‐grinding the designed luminogens with various aryl acid derivatives, color tuneable mechanoresponsive molecular salts can be further developed.
Modelling and kinetics of the toluene/methylcyclohexane‐based hydrogen storage system
Authors: Wang Jiahui , Li Peiya , Wang Shiyuan , Lu Shuhan , Shi Qinchuan , Wang Bin , Gong Xiang , Yang Fusheng , Fang Tao 
Published: January 2025

AbstractThe coupling of toluene and methylcyclohexane is one of the most promising liquid organic hydrogen carriers. In this study, the kinetics models of toluene hydrogenation and methylcyclohexane dehydrogenation are established. The reactions were carried out in fixed bed reactors, and the kinetics parameters were fitted with the obtained data. In this experiment, hydrogenation and dehydrogenation reactions were carried out under ambient pressure. Ni/SGA_CnTES catalyst was employed for toluene hydrogenation, the fitting activation energy is 36.27 kJ/mol, and the preexponential factor is 1212 s−1. Meanwhile, the catalyst of Pt/MgAl2O4 was for methylcyclohexane dehydrogenation, the fitting activation energy is 83.92 kJ/mol, and the preexponential factor is 7.28 × 106 s−1. Aspen Plus was used to simulate on a larger scale and determine the optimal process conditions: the optimum reaction conditions for toluene hydrogenation were determined to be 185°C and 0.3 MPa, and the optimized hydrogen flow rate is 3970 kg/d (The molar ratio is 5.88). Additionally, the optimal conditions for methylcyclohexane dehydrogenation are 325°C and 0.15 MPa.
A Deep Learning Approach to Predict Surface Soil Wetness and Its Uncertainty Analysis Over the Tel River Basin, India
Authors: Sankalp Sovan , Sahoo Bibhuti Bhusan , Gupta Sushindra Kumar , Bhushan Mani , Majhi Rajib Kumar , DT Santosh 
Published: January 2025

ABSTRACTSurface soil moisture (SSM) refers to the capacity of the top layer of soil to hold moisture. It is an essential part of the budget for surface water. Soil moisture monitoring is crucial to reduce the effects of precipitation deficits and determine the best ways to manage natural ecosystems in the face of climate change. The current study collected daily SSW data from MERRA‐2 for the Tel River Basin in Odisha, India, from 2001 to 2020 with a spatial resolution of 0.5° × 0.625°. To forecast SSW time series (SSWTS) one step ahead, this study examines the reliability of three deep learning (DL) models: gated recurrent unit (GRU), long short‐term memory (LSTM), and simple recurrent neural network (simpleRNN). This study aims to address the following research questions: (1) How accurately can DL models predict SSWTS? (2) Which DL model—GRU, LSTM, or simpleRNN—is the most reliable for SSW forecasting? (3) How can the uncertainty in the predicted SSW be quantified and analyzed? Further, in an uncertainty investigation on SSW projected values, a Wilson score technique was employed to evaluate the uncertainty of the DL methods. GRU has outdone the other two models in forecasting monthly SSW with a 12‐lookback timestep with a lower error for all the stations. The model appeared more accurate as it declined in gradient on larger sequencing samples. GRU's ability to remember significant prior knowledge, whereas discarding irrelevant data may assist in finding a novel, dependable solution for SSWTS forecasting.
Polynomial lower bound on the effective resistance for the one‐dimensional critical long‐range percolation
Authors: Ding Jian , Fan Zherui , Huang Lu‐Jing 
Published: January 2025

AbstractIn this work, we study the critical long‐range percolation (LRP) on , where an edge connects and independently with probability 1 for and with probability for some fixed . Viewing this as a random electric network where each edge has a unit conductance, we show that with high probability the effective resistances from the origin 0 to and from the interval to (conditioned on no edge joining and ) both have a polynomial lower bound in . Our bound holds for all and thus rules out a potential phase transition (around ) which seemed to be a reasonable possibility.
Competition Between Halogen Atom and Ring of Halobenzenes as Hydrogen Bond Electron Donor Sites
Authors: Amonov Akhtam , Scheiner Steve 
Published: January 2025

AbstractA halobenzene molecule contains several sites that are capable of acting in an electron‐donating capacity within a H−bond. One set of such sites comprise the lone electron pairs of the halogen (X) atoms on the periphery of the ring. The π‐electron system above the ring plane can also fulfill this function in many cases. DFT calculations are applied to compare and contrast the propensity of these two site types to engage in such a H−bond within the context of mono, di, tri, tetra, and hexasubstituted halobenzenes. The X atoms chosen for study comprise the full set: F, Cl, Br, and I. It is found that even when the electrostatic potential of the X lone pair is more negative than that above the ring, it is the latter position which is the preferred binding site of HCl in most cases. This preference switches over to the X lone pair only for higher order of substitution, with n=4 or 6. This pattern is explained in large measure by the higher contribution of dispersion when the proton donor is located above the ring.
Exploring Surface State and Exciplex Dominated Aggregation Induced Electrochemiluminescence of Graphene Quantum Dots Prepared via Electrochemical Exfoliation
Authors: Zhang Congyang , Cai Zhenzhong , Chu Kenneth , Shiu Wai‐Tung , Hu Ping , Liu Lijia , Zhang Qiao , Ding Zhifeng 
Published: January 2025

AbstractGraphene quantum dots (GQDs) have emerged as promising materials for electrochemiluminescence (ECL) applications due to their unique optical and electronic properties. In this study, GQDs were synthesized via electrochemical exfoliation of graphite in a constant current density mode, enabling scalable production with controlled size and surface functionalization. GQDs‐4 and GQDs‐20, synthesized at applied current densities of 4 mA/cm2 and 20 mA/cm2 to the graphite electrode, respectively, were investigated on roles of surface states and exciplex dominated aggregation‐induced emission (AIE) in their ECL performance. GQDs‐4 obtained an absolute ECL quantum efficiency of 0.0012 %±0.0002 %. GQDs‐20, with a smaller particle size, achieved an absolute ECL quantum efficiency of 0.028±0.002 %, demonstrating high efficiency in converting electrons into photons. While GQDs‐4 exhibited minor intensity in PL and ECL, they displayed a similar emission spectrum to GQDs‐20 in the ECL process. This finding highlights the significant role of surface states and AIE in influencing the emission properties of GQDs, independent from core‐state transitions. These results provide critical insights into the mechanisms governing GQD‐based ECL and offer pathways for optimizing these materials for use in biosensing, optoelectronics, and imaging applications. Keywords: Electrochemiluminescence, Graphene Quantum Dots, Exciplex, Surface States, Multi‐color Emission.