bluuebunny/crossref_metadata_2025_split huggingface dataset:
Acetohydroxyacid Synthase (AHAS) Inhibitors as Antitubercular Agents: Insights From Molecular Docking and Dynamics Simulations
Authors: Gokhale Kunal , Joshi Nachiket , Alavala RajaSekhar Reddy 
Published: January 2025

ABSTRACTAcetohydroxyacid synthase (AHAS) is a vital enzyme in Mycobacterium tuberculosis, the pathogen causing tuberculosis (TB), involved in branched‐chain amino acid synthesis. Targeting AHAS for drug design against TB offers a promising strategy due to its essentiality in bacterial growth. In current investigation, we have designed 160 novel compounds by leveraging key scaffolds identified through structure‐based drug design (SBDD) methodologies. Subsequently, these compounds underwent molecular docking analysis to elucidate their potential interactions with the AHAS protein. The Top 4 compounds (with docking score above −8.2 kcal/mol) resulting from the docking studies were subjected to rigorous molecular dynamics simulations, spanning a runtime of 100 ns, to assess their stability across various parameters including root mean square deviation (RMSD), root mean square fluctuation (RMSF), secondary structure elements (SSEs), radius of gyration (rGyr), solvent accessible surface area (SASA), and MM‐GBSA free energy values. Remarkably, compounds KG 98 and KG 131 exhibited superior stability profiles across all analyzed parameters. From the detailed interactions analysis, it was found that the nitrogen containing heterocyclic rings (1,3,5‐triazine/imidazole) are essential to have the potential binding interactions with the AHAS enzyme. Some of the interactions were persisted for more than 75% of the simulated time, which shows the strength of the interactions. The findings suggest these lead molecules as promising candidates for AHAS inhibition, a potential avenue for TB treatment and management.
Scrub Typhus Infection Precipitating Hemolysis in a Patient With G6PD Deficiency: A Case Report
Authors: Shukla Ravi , Shrestha Mandira , Bhattarai Chaitanya Darshan , Lamichhane Kiran , Yadav Paras , Tamatta Debendra 
Published: January 2025

ABSTRACTGlucose‐6‐phosphate dehydrogenase (G6PD) deficiency is a well‐known red blood cell enzymopathy and a cause of intravascular hemolysis. This case report presents a child with underlying G6PD deficiency who experienced an acute episode of extensive intravascular hemolysis induced by a scrub typhus infection. The key takeaway from this report is that scrub typhus infection can trigger extensive hemolysis in patients with even “mild” G6PD deficiency, and normal G6PD levels found during the acute phase of hemolysis do not rule out the possibility of underlying G6PD deficiency.
Aerobiology matters: Why people in the community access pollen information and how they use it
Authors: Medek Danielle E. , Katelaris Constance H. , Milic Andelija , Beggs Paul J. , Lampugnani Edwin R. , Vicendese Don , Erbas Bircan , Davies Janet M. 
Published: January 2025

AbstractBackgroundGlobally, many pollen monitoring networks provide the community with daily pollen information, but there are limited data on health consumer uses and benefits. This research investigated why individuals in the community access pollen information, how they use it, and the perceived benefits.MethodsIn‐ and post‐pollen season surveys (2017–2018 and 2018–2019) enquired about symptoms, diagnoses, symptom management, access, benefits and usefulness of pollen information provided by the AusPollen Partnership. Open text responses were examined by thematic analysis. Theme frequency and quantitative data were compared across pollen seasons, within and after the season, and between respondents with and without access to AusPollen information.ResultsSurveys were completed 4044 times by 3604 individuals who predominantly self‐reported severe and frequent allergic rhinitis symptoms. Local AusPollen information was accessible to 84.6% of participants, and was reportedly used for preparation and planning (34.6%), guiding activities (32.9%), and medication decisions (28.2%). When asked how pollen information helped, similar themes were evident; but 16.1% also mentioned safety for themselves and others. However, secondary analysis of survey responses indicated that self‐reported medication use did not differ between those with or without access to pollen information or between time points surveyed. Suggestions for improvement included extended duration (16.4%), wider geographic range (13.5%), and information on other taxa (17.2%).ConclusionThere was a perceived need for localised, detailed and timely pollen information by people with pollen allergy. Whilst responses suggested this helped inform behaviours linked to allergen avoidance, further education strategies on allergic rhinitis control are needed to support patients who self‐manage their condition.
Characterization, Antibacterial Activity, and Dye Removal Capacity of Green and Hydrothermal Green Synthesized ZnO Nanostructures Using Crataegus Orientalis
Authors: Oke‐Altuntas Feyza , Altuntas Halit , Saritan Selin , Colak Hakan 
Published: January 2025

AbstractIn this study, the cost‐effective and environmentally friendly green synthesis of zinc oxide (ZnO) nanostructures is reported using Crataegus orientalis fruit extract with green synthesis (GS) and hydrothermal‐assisted green synthesis (HTGS) methods. The optical, structural, and morphological characteristics of the synthesized ZnO nanostructures are examined by UV–vis Spectroscopy (UV–vis), X‐ray diffraction (XRD), and field emission scanning electron microscopy (FE‐SEM) supported with energy dispersive X‐ray spectroscopy (EDX). XRD patterns confirmed that the synthesized ZnO nanostructures have a hexagonal single phase. The average crystallite size and optical bandgap values are obtained as 31 and 27 nm, 2.8 and 3.02 eV, for GS‐ZnO and HTGS‐ZnO nanostructures, respectively. The synthesized HTGS‐ZnO and GS‐ZnO nanostructures are used as a catalyst in the photodegradation of methylene blue (MB) dye and show excellent degradation activity of 99% after 120 min of UV illumination. In addition, it is found that HTGS‐ZnO and GS‐ZnO nanostructures have a higher antibacterial effect against Staphylococcus aureus ATCC 25923 than ZnO nanostructures synthesized by chemical methods. Moreover, since both synthesis methods show similar results, the GS method, which is lower cost, simpler, and less time‐consuming than the HTGS technique, can be recommended to synthesize ZnO nanostructures using Crataegus orientalis.
In‐Situ Construction of LiCl‐Rich Artificial Solid Electrolyte Interphase for High‐Performance Lithium Metal Anode
Authors: Chen Zhen , Wang Xi , Qian Shengjie , Liang Hai‐Peng , Chen Minghua , Shen Zexiang 
Published: January 2025

AbstractIn the pursuit of high‐energy‐density lithium metal batteries (LMBs), the development of stable solid electrolyte interphase (SEI) is critical to address issues such as lithium dendrite growth and low Coulombic efficiency. Herein, we propose a facile strategy for the in‐situ fabrication of a LiCl‐rich artificial SEI layer on Li surfaces through reaction of MoCl5 with Li (Li@MoCl5). The resulting artificial SEI significantly enhances the uniformity of Li deposition, effectively suppresses dendrite formation, and improves electrochemical performance. As a result, Li@MoCl5 symmetric cells demonstrate remarkable stability, achieving continuous cycling of 4200 h under a high current density of 10 mA cm−2 with an areal capacity of 1 mAh cm−2. Full‐cells employing Li@MoCl5 exhibit superior cycling stability and rate capability, even at high cathode loading (17 mg cm−2). These results highlight the potential of this interface engineering strategy for advanced practical application of LMBs.
Bi−S Bond Mediated Direct Z‐Scheme BiOCl/Cu2SnS3 Heterostructure for Efficient Photocatalytic Hydrogen Generation
Authors: Sarkar Dipendu , Biswas Maitrayee , Ghosh Swarup , Chowdhury Joydeep , Satpati Biswarup , Ghosh Srabanti 
Published: January 2025

AbstractThe advancement of photocatalytic technology for solar‐driven hydrogen (H2) production remains hindered by several challenges in developing efficient photocatalysts. A key issue is the rapid recombination of charge carriers, which significantly limits the light‐harvesting ability of materials like BiOCl and Cu2SnS3 quantum dots (CTS QDs), despite the faster charge mobility and quantum confinement effect, respectively. Herein, a BiOCl/CTS (BCTS) heterostructure was synthesized by loading CTS QDs onto BiOCl 2D nanosheets (NSs), that demonstrated excellent photocatalytic activity under visible light irradiation. The improved hydrogen generation rate (HGR) was primarily due to an interfacial Bi−S bond formation, which facilitates the creation of direct Z‐scheme heterojunction and an internal electric field at the interface, promoting efficient charge transfer between BiOCl and CTS. Moreover, due to the amalgamation of Bi−S bond formation and interfacial electric field, the optimized BCTS‐5% heterostructure exhibited a high HGR of 8.27 mmol g−1 h−1, and an apparent quantum yield (AQY) of 61 %, ~4 times higher than pristine BiOCl. First‐principle density functional theory (DFT) calculations further revealed the presence of a Bi−S bond with a bond length of ~2.85 Å and a minimal work function of 2.37 eV for the heterostructure, both of which are critical for enhancing H2 generation efficiency.
Functional genomics pipeline identifies CRL4 inhibition for the treatment of ovarian cancer
Authors: Claridge Sally E. , Nath Shalini , Baum Anneliese , Farias Richard , Cavallo Julie‐Ann , Rizvi Nile M. , De Boni Lamberto , Park Eric , Granados Genesis Lara , Hauesgen Matthew , Fernandez‐Rodriguez Ruben , Kozan Eda Nur , Kanshin Evgeny , Huynh Khoi Q. , Chen Peng‐Jen , Wu Kenneth , Ueberheide Beatrix , Mosquera Juan Miguel , Hirsch Fred R. , DeVita Robert J. , Elemento Olivier , Pauli Chantal , Pan Zhen‐Qiang , Hopkins Benjamin D. 
Published: January 2025

AbstractBackgroundThe goal of precision oncology is to find effective therapeutics for every patient. Through the inclusion of emerging therapeutics in a high‐throughput drug screening platform, our functional genomics pipeline inverts the common paradigm to identify patient populations that are likely to benefit from novel therapeutic strategies.ApproachUtilizing drug screening data across a panel of 46 cancer cell lines from 11 tumor lineages, we identified an ovarian cancer‐specific sensitivity to the first‐in‐class CRL4 inhibitors KH‐4‐43 and 33‐11. CRL4 (i.e., Cullin‐4 RING E3 ubiquitin ligase) is known to be dysregulated in a variety of cancer contexts, making it an attractive therapeutic target. Unlike proteasome inhibitors that are associated with broad toxicity, CRL4 inhibition offers the potential for tumor‐specific effects.ResultsWe observed that CRL4 inhibition negatively regulates core gene signatures that are upregulated in ovarian tumors and significantly slowed tumor growth as compared to the standard of care, cisplatin, in OVCAR8 xenografts. Building on this, we performed combination drug screening in conjunction with proteomic and transcriptomic profiling to identify ways to improve the antitumor effects of CRL4 inhibition in ovarian cancer models. CRL4 inhibition consistently resulted in activation of the mitogen‐activated protein kinase (MAPK) signaling cascade at both the transcriptomic and protein levels, suggesting that survival signaling is induced in response to CRL4 inhibition. These observations were concordant with the results of the combination drug screens in seven ovarian cancer cell lines that showed CRL4 inhibition cooperates with MEK inhibition. Preclinical studies in OVCAR8 and A2780 xenografts confirmed the therapeutic potential of the combination of KH‐4‐43 and trametinib, which extended overall survival and slowed tumor progression relative to either single agent or the standard of care.ConclusionsTogether, these data demonstrate the prospective utility of functional modeling pipelines for therapeutic development and underscore the clinical potential of CRL4 inhibition in the ovarian cancer context.Highlights
A precision medicine pipeline identifies ovarian cancer sensitivity to CRL4 inhibitors.
CRL4 inhibition induces activation of MAPK signalling as identified by RNA sequencing, proteomics, and phosphoproteomics.
Inhibitor combinations that target both CRL4 and this CRL4 inhibitor‐induced survival signalling enhance ovarian cancer sensitivity to treatment.
Development and Characterization of Potato Starch–Pectin‐Based Active Films Enriched With Juniper Berry Essential Oil for Food Packaging Applications
Authors: Bhatia Saurabh , Jawad Muhammad , Chinnam Sampath , Al‐Harrasi Ahmed , Shah Yasir Abbas , Khan Talha Shireen , Al‐Azri Mohammed Said , Koca Esra , Aydemir Levent Yurdaer , Dıblan Sevgin , Mohan Syam , Najmi Asim , Khalid Asaad , Khan Mahbubur Rahman 
Published: January 2025

ABSTRACTThe increasing demand for sustainable food packaging has driven the development of films based on biopolymers. However, enhancing their functional properties remains a challenge. In the current study, potato starch–pectin (PSP) composite films were fabricated and enriched with juniper berry essential oil (JBEO) to improve their physicochemical properties. The effects of incorporating different concentrations of JBEO (0.1%–1% v/v) on various properties of PSP‐based films were evaluated, including surface color, transparency, barrier properties, scanning electron microscopy (SEM), X‐ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), thermal analysis (TGA and DTA), antioxidant activity, and antimicrobial effectiveness. Increasing the level of JBEO led to a significant decrease in the moisture content, film transparency, and mechanical attributes, while an increase in thickness, water permeability, and film elongation was observed. SEM analysis also revealed morphological properties such as some spherical, bubble‐like configuration and cracks on the surface due to an increase in JBEO concentration. TGA and DTA revealed lower weight loss in the initial cycles due to the addition of JBEO, and the thermal stability of the films improved. The antioxidant assays revealed a concentration‐dependent increase in the radical scavenging capacity of the films from 11.31% to 17.28% for DPPH and from 3.06% to 25.53% for ABTS. Moreover, significant antibacterial and antifungal activity of the bioactive films was observed against P. aeruginosa, S. aureus, and C. albicans. These findings suggest that JBEO enhances the functional properties of PSP films, making them suitable for active food packaging applications.
Psoralen and Isopsoralen Activate Nuclear Factor Erythroid 2‐Related Factor 2 Through Interaction With Kelch‐Like ECH‐Associated Protein 1
Authors: Lv Chengyu , Wang Song , Sun Chang , Liu Jing , Chen Yihao , Wang Chao , Yuan Cuiping , Qin Fengxian , Li Tiezhu 
Published: January 2025

ABSTRACTAs natural furocoumarins, psoralen and its isomer isopsoralen are widely distributed in various fruits including Ficus carica L., vegetables including celery, and medicinal herbs including Psoralea corylifolia L. Although psoralen and isopsoralen have been used as dietary supplements because of their bioactivities such as antibacterial and anti‐inflammatory properties; however, the potential mechanisms underlying the antioxidant activities of these two furocoumarins still need to be explored. Hence, the aims of this work were to examine the activation of nuclear factor erythroid 2‐related factor 2 (Nrf2) by psoralen and isopsoralen, as well as the binding interaction of Kelch‐like ECH‐associated protein 1 (Keap1) with these two furocoumarins. Interestingly, both psoralen and isopsoralen induced Nrf2 nuclear translocation in a dose‐dependent manner in HEK293T cells. These two furanocoumarins also activated antioxidant response element (ARE)‐driven luciferase activity. The mRNA expression of GCLM, HO‐1, and NQO1 genes was significantly upregulated by treatment of HEK293T cells with psoralen and isopsoralen, respectively. Similarly, the expression of proteins can be promoted. Both psoralen and isopsoralen were located in the top of the central pocket of the Keap1 Kelch domain, suggesting that they were natural ligands of Keap1. In conclusion, both psoralen and isopsoralen activate Nrf2 through interaction with Keap1, thereby serving as natural antioxidants.
Daylight Saving Time and Automobile Accidents: Evidence From Chile
Authors: Gillmore Roberto 
Published: January 2025

ABSTRACTUnder the evidence that the Daylight Saving Time (DST) regime does not accomplish its primary goal of saving energy, I analyze one of the main side effects, automobile accidents in Chile between 2002 and 2018. I use a Regression Discontinuity Design (RDD) exploiting the discrete nature of the transition into DST and a Difference‐in‐Difference (DID) approach, taking advantage of the changes in dates that the policy starts and ends over the years. I find a 2.7% reduction in automobile accidents under the DST regime. I isolate the two main mechanisms: sleep disruption and the reallocation of light. I find suggestive evidence that the sleep disruption effect plays a relevant role at both transitions: it increases automobile accidents by 6% the first week following the transition into DST and decreases them by 3.9% the first week following the transition into Standard Time (ST). I also find evidence that ambient light reduces serious and fatal accident risk.
Clinico‐Pathological Significance of Tumor Infiltrating Immune Cells in Oral Squamous Cell Carcinoma—Hope or Hype?
Authors: Seenivasagam Rajkumar K. , Singh Ashok , Gowda Vinay N. , Poonia Dharma R. , Majumdar Kinjal S. , Abhinav Thaduri , Kaul Pallvi , Panuganti Achyuth , Kailey Vikramjit S. , Kumar Rahul , Chowdhury Nilotpal 
Published: January 2025

ABSTRACTBackgroundTo correlate between immunohistochemical expression of tumor‐infiltrating lymphocytes (TILs), tumor‐associated macrophages (TAMs), and natural killer (NK) cells with the AJCC 8th edition TNM staging system and other disease‐modifying clinico‐pathological variables.MethodsThe representative histology sections of tumor invasive margin (IM) and tumor core (TC) were selected according to the International Immuno‐Oncology Biomarker Working Group and were subjected to immunohistochemistry with antibodies for TILs (CD3, CD8, FOXP3), NK Cells (CD57), TAMs (CD68, CD163) and pan‐leukocyte marker (CD45). Histo‐immuno‐density‐intensity (HIDI) scoring was calculated as a product of the proportion and intensity of staining. Ordinal‐ordinal and continuous‐ordinal variables were correlated using Kendall's tau‐b (τb), and binary‐ordinal variables were correlated using Rank‐Biserial (rrb) statistics.ResultsA total of 111 patients were included in the study. None of the clinical and pathological parameters showed a strong correlation with any of the immune infiltrates including TNM staging.ConclusionWe hypothesize an independent activity of tumor immunology in the disease prognosis.Trial RegistrationCTRI/2020/07/026335
Effect of Particle Size and Alloying with Gallium and Zinc in Copper Nanoparticles from Ab Initio Molecular Dynamics
Authors: Müller Andreas , Comas‐Vives Aleix , Copéret Christophe 
Published: January 2025

AbstractSupported nanoparticles (NPs) are an intense field of research in industry and academia due to their unique catalytic properties. Yet, establishing relationships between structure and activity is challenging due to multiple possible compositions, interfaces, and alloy formation. This is especially pronounced for bimetallic NPs used in the CO2‐hydrogenation‐to‐methanol, where the structure responds dynamically to the chemical potential of the reactants and products, resulting in distinct surface structures depending on the exact reaction conditions. These phenomena have been highlighted by combining ab initio Molecular Dynamics (AIMD) and Metadynamics (MTD) with in situ X‐ray absorption spectroscopy, chemisorption, and CO‐IR. Here, we aim to understand how particle size and simulation temperature influence the structure and dynamics of small Cu NPs using the diffusion coefficients and the radial distribution function/atomic pair density function as descriptors using AIMD simulations. We found that decreasing the particle size or increasing the simulation temperature results in increased atom mobility, highlighted by the increased metal diffusion and resulting in reduced particle crystallinity. We also find that alloying Cu with Ga significantly increases the diffusion of both elements in the particle compared to the monometallic ones. In contrast, such diffusion lies in between the individual elements composing the CuZn particles.
Socio‐economic inequalities in second primary cancer incidence: A competing risks analysis of women with breast cancer in England between 2000 and 2018
Authors: Golani Ruchika , Kagenaar Eva , Jégu Jérémie , Belot Aurélien , Ling Suping 
Published: January 2025

AbstractWe aimed to investigate socio‐economic inequalities in second primary cancer (SPC) incidence among breast cancer survivors. Using Data from cancer registries in England, we included all women diagnosed with a first primary breast cancer (PBC) between 2000 and 2018 and aged between 18 and 99 years and followed them up from 6 months after the PBC diagnosis until a SPC event, death, or right censoring, whichever came first. We used flexible parametric survival models adjusting for age and year of PBC diagnosis, ethnicity, PBC tumour stage, comorbidity, and PBC treatments to model the cause‐specific hazards of SPC incidence and death according to income deprivation, and then estimated standardised cumulative incidences of SPC by deprivation, taking death as the competing event. Multiple imputation was performed to account for missing data. Among 649,905 included women, 47,399 SPCs and 171,223 deaths occurred during 4,269,042 person‐years of follow‐up. Income deprivation was consistently associated with an increased rate of SPC incidence (cause‐specific hazard ratio for the most vs. least deprived quintile: 1.29; 95% CI: 1.25, 1.33) and of death (1.36; 1.34, 1.38), translating into an absolute risk difference (the most vs. least deprived quintile) of 1.3% (95% CI: 1.0, 1.5) for SPC incidence and 4.9% (95% CI: 4.6, 5.1) for death at 10 years. Women with PBC from deprived areas in England faced a substantially higher risk of SPC than their counterparts. Future research is warranted to understand mechanisms for observed inequalities to inform strategies to monitor, prevent, and identify SPC in women with PBC.
ESG Rating Uncertainty and the Cost of Debt Financing
Authors: Chen Jinyu , Guo Xinyu , Liu Ran 
Published: January 2025

ABSTRACTUsing A‐share listed companies in 2011–2022 as a research sample, this study manually calculates and constructs Environment, Social and Government (ESG) rating uncertainty at the level of Chinese listed companies and examines whether and how ESG rating uncertainty affects firms' cost of debt financing. The empirical results demonstrate that ESG rating uncertainty raises firms' debt financing costs. After a string of robustness tests, the results are still robust. Mechanism analysis identifies credit risk and corporate reputation as the primary channels driving this relationship. Furthermore, high levels of firm's internal control, region's public environmental concerns and the level of financial agglomeration are conducive to mitigating the adverse effects of ESG rating uncertainty. This article enriches the research on the impact of ESG rating uncertainty on microeconomic agents in emerging markets and provides new perspectives to alleviate corporate financing constraints.