bluuebunny/crossref_metadata_2025_split huggingface dataset:
Immunoinformatic approach to design an efficient multi‐epitope peptide vaccine against melanoma
Authors: Dehghankhold Mahvash , Nezafat Navid , Farahmandnejad Mitra , Abolmaali Samira Sadat , Tamaddon Ali Mohammad 
Published: September 2024

AbstractMelanoma is known to be the most hazardous and life‐threatening type of skin cancer. Although numerous treatments have been authorized in recent years, they often result in severe side effects and may not fully cure the disease. To combat this issue, immunotherapy has emerged as a promising approach for the prevention and treatment of melanoma. Specifically, the use of epitope melanoma vaccine, a subset of immunotherapy, has recently gained attention. The aim of this study was to create a multi‐epitope melanoma vaccine using immunoinformatic methods. Two well‐known antigens, NYESO‐1 and MAGE‐C2, were selected due to their strong immunogenicity and high expression in melanoma. To enhance the immunogenicity of the peptide vaccine, Brucella cell‐surface protein 31 (BCSP31), the G5 domain of resuscitation‐promoting factor B (RpfB) adjuvants, and the helper epitope of pan HLADR‐binding epitope (PADRE) were incorporated to vaccine construct. These different segments were connected with suitable linkers and the resulting vaccine structure was evaluated for its physicochemical, structural, and immunological properties using computational tools. The designed vaccine was found to have satisfactory allergenicity, antigenicity, and physicochemical parameters. Additionally, a high‐quality tertiary structure of the vaccine was achieved through modeling, refinement, and validation. Docking and molecular dynamics studies showed that the vaccine had a stable and appropriate interaction with the cognate TLR2 and TLR4 receptors during the simulation period. Finally, in silico immune simulation analysis revealed a significant increase in the levels of helper and cytotoxic T cells, as well as the cytokines interferon‐gamma and interleukin‐2, after repeated exposure to the melanoma vaccine. These results suggest that the designed vaccine has the potential to be an effective therapeutic option for melanoma. However, additional in vitro and in vivo validations are crucial to assess real‐world efficacy and safety.
Glyoxylic‐Acetal‐Based Gel‐Polymer Electrolytes for Lithium‐Ion Batteries
Authors: Leibing Christian , Muench Simon , Gómez Urbano Juan Luis , Schubert Ulrich S. , Balducci Andrea 
Published: September 2024

AbstractThis work focuses on the combination of two strategies to improve the safety of lithium‐ion batteries: The use of a glyoxylic‐acetal, 1,1,2,2‐tetraethoxyethane, in the solvent blend to reduce the flammability of the liquid electrolyte and further its confinement inside of a methacrylate‐based polymer matrix, to prevent electrolyte leakage from the battery cells. Physicochemical characterizations of this novel gel‐polymer electrolyte (GPE) confirm its improved thermal properties and suitable ionic conductivity, as well as electrochemical stability window. Tests in LFP and hard carbon half‐cells vs. lithium metal show that the combination of glyoxylic‐acetal‐based electrolyte and the methacrylate‐based polymer matrix can promote lithium‐ion intercalation and deintercalation with stable capacity values. The application in lithium‐ion battery full cells furthermore shows that the GPE can promote a similar performance compared to the respective liquid electrolyte and can therefore make possible the realization of energy storage devices with improved safety characteristics.
Impact of positive CD4 cells on event‐free survival in follicular lymphoma patients
Authors: Li Cong , Guo Na , Han Shuiyun , Yu Haifeng , Lei Tao , Chen Xi , Peng Shuailing , Yang Haiyan , Wu Meijuan 
Published: September 2024

AbstractObjectivePrevious results about prognostic value of CD4+ T cells in follicular lymphoma (FL) remain controversial.MethodsImmunohistochemistry was used to examine expression of positive CD4 cells in 103 patients with FL 1‐3A. Early failure was described as failing to achieve event‐free survival (EFS) at 12 or 24 months.ResultsThere were 49 (47.6%) male and 54 (52.4%) females, with a median age of 54 years. Compared to patients with <20% of positive CD4 cells, patients with ≥20% of positive CD4 cells exhibited a significant lower risk of early failure (2‐year EFS rate: 56.7% vs 73.5%, p = 0.047). When patients were stratified based on positive CD4 cell combined with FLIPI, the median EFS (p = 0.002) and median OS (p = 0.007) were significantly different.ConclusionsThis study demonstrated that higher expression of positive CD4 cells predicts lower risk of early failure in follicular lymphoma, and combination analysis of CD4 and FLIPI could better predict disease relapse and survival outcome.
Nomograms for predicting recurrence of HER2‐positive breast cancer with different HR status based on ultrasound and clinicopathological characteristics
Authors: Zhang Xudong , Kong Hanqing , Liu Xiaoxue , Li Qingxiang , Fang Xinran , Wang Junjia , Qin Zihao , Hu Nana , Tian Jiawei , Cui Hao , Zhang Lei 
Published: September 2024

AbstractPurposeThis study aimed to identify ultrasound and clinicopathological characteristics related to recurrence in HER2‐positive (HER2+) breast cancer, and to develop nomograms for predicting recurrence.MethodsIn this dual‐center study, we retrospectively enrolled 570 patients with HER2+ breast cancer. The ultrasound and clinicopathological characteristics of hormone receptor (HR)−/HER2+ patients and HR+/HER2+ patients were analyzed separately according to HR status. Eighty percent of the original samples from HR−/HER2+ and HR+/HER2+ patients were extracted by bootstrap sampling as the training cohorts, while the remaining 20% were used as the external validation cohorts. Informative characteristics were screened through univariate and multivariable Cox regression in the training cohorts and used to develop nomograms for predicting recurrence. The predictive accuracy was calculated using Harrell's C‐index and calibration curves.ResultsThree informative characteristics (axillary nodal status, calcification, and Adler degree) were identified in HR−/HER2+ patients, and another three (histological grade, axillary nodal status, and echogenic halo) in HR+/HER2+ patients. Based on these, two separate nomograms were constructed to assess recurrence risk. In the training cohorts, the C‐index was 0.740 (95% CI: 0.667–0.811) for HR−/HER2+ nomogram, and 0.749 (95% CI: 0.679–0.820) for HR+/HER2+ nomogram. In the validation cohorts, the C‐index was 0.708 (95% CI: 0.540–0.877) for HR−/HER2+ group, and 0.705 (95% CI: 0.557–0.853) for HR+/HER2+ group. The calibration curves also indicated the excellent accuracy of the nomograms.ConclusionsUltrasound performance of HER2+ breast cancers with different HR status was significantly different. Nomograms integrating ultrasound and clinicopathological characteristics exhibited favorable performance and have the potential to serve as a reliable method for predicting recurrence in heterogeneous breast cancer.
Activin levels correlate with lymphocytic infiltration in epithelial ovarian cancer
Authors: Evans Elizabeth T. , Page Emily F. , Choi Alex Seok , Shonibare Zainab , Kahn Andrea G. , Arend Rebecca C. , Mythreye Karthikeyan 
Published: September 2024

AbstractObjectiveThe TGF‐β superfamily member activin, a dimer of the gene products of INHBA and/or INHBB, has been implicated in immune cell maturation and recruitment, but its immune impact within epithelial ovarian cancer (EOC) is not well characterized. We sought to explore differences in activin (INHBA/ Inhibin‐βA and INHBB/ Inhibin‐βB) between malignant and ovarian tissues at the RNA and protein level and assess the relationship between activin and immune cells in EOC.MethodsPublicly available RNA sequencing data were accessed from GEO (#GSE143897) with normalization and quantification performed via DESeq2. Immune gene expression profile was further explored within the TCGA‐OV cohort derived from The Cancer Genome Atlas (TCGA). Immunohistochemical analysis was performed to evaluate activin A and T‐cell markers CD8 and FoxP3 at the protein level. ELISA to activin‐A was used to assess levels in the ascites of advanced EOC patients. Kaplan–Meier curves were generated to visualize survival outcomes.ResultsGene expression levels of components of the activin signaling pathway were elevated within EOC when compared to a benign cohort, with differences in activin type I/II receptor gene profiles identified. Additionally, INHBA gene expression was linked to lymphocytic immune markers in EOC samples. Immunohistochemistry analysis revealed a positive correlation of CD8 and FOXP3 staining with activin A at the protein level in both primary and metastatic epithelial ovarian cancer samples. Furthermore, Activin‐A (inhibin‐βA) is significantly elevated in EOC patient ascites.ConclusionINHBA expression is elevated within EOC, correlating with worse survival, with activin protein levels correlating with specific immune infiltration. Our findings suggest that activin‐A may play a role in suppressing anti‐tumor immunity in EOC, highlighting its potential as a therapeutic target.
The Mysterious World of Non‐Canonical Caps – What We Know and Why We Need New Sequencing Techniques
Authors: Mancini Flaminia , Cahova Hana 
Published: September 2024

AbstractIt was long believed that viral and eukaryotic mRNA molecules are capped at their 5′ end solely by the N7‐methylguanosine cap, which regulates various aspects of the RNA life cycle, from its biogenesis to its decay. However, the recent discovery of a variety of non‐canonical RNA caps derived from metabolites and cofactors — such as NAD, FAD, CoA, UDP‐glucose, UDP−N‐acetylglucosamine, and dinucleoside polyphosphates — has expanded the known repertoire of RNA modifications. These non‐canonical caps are found across all domains of life and can impact multiple aspects of RNA metabolism, including stability, translation initiation, and cellular stress responses. The study of these modifications has been facilitated by sophisticated methodologies such as liquid chromatography‐mass spectrometry, which have unveiled their presence in both prokaryotic and eukaryotic organisms. The identification of these novel RNA caps highlights the need for advanced sequencing techniques to characterize the specific RNA types bearing these modifications and understand their roles in cellular processes. Unravelling the biological role of non‐canonical RNA caps will provide insights into their contributions to gene expression, cellular adaptation, and evolutionary diversity. This review emphasizes the importance of these technological advancements in uncovering the complete spectrum of RNA modifications and their implications for living systems.
Naturally Occurring [4+2] Type Terpenoid Dimers Assembled through Unmatched‐electron‐demand Cycloaddition
Authors: Fu Shaomin , Liu Bo 
Published: September 2024

AbstractTerpenoid dimers of the [4+2] type, which are naturally occurring compounds biosynthetically derived from the [4+2] cycloaddition of two precursors, have garnered considerable attention due to their complex molecular structures, diverse biological activities, and intriguing biosynthetic pathways. We have previously summarized the advancements in three types of [4+2] terpenoid dimers. In this review, we will focus on the lesser‐explored class of [4+2] terpenoid dimers which assembled from two electron‐deficient precursors via the unmatched‐electron‐demand Diels‐Alder reaction (UMEDDA). We will summarize their sources, biological activities, proposed biosynthesis, and chemical syntheses. Finally, a summary and outlook for this fascinating class of compounds will be presented.
Polyoxometalate Derived Materials as Laccase‐Mimic Nanozyme and Reduction Catalyst for p‐Nitrophenol Remediation in Water
Authors: Sun Ping , Xu Xinxin , Chen Jin 
Published: September 2024

Abstractp‐Nitrophenol (PNP), a highly toxic water pollutant, poses significant risks to human health and the environment. For detecting PNP, a colorimetric method utilizing a nanozyme that mimics laccase activity presents a viable approach. In this study, PV14@MIL‐88A, a robust nanozyme with superior laccase‐mimic capabilities, was synthesized by incorporating Na7H2[PV14O42] (PV14) into MIL‐88A, a metal‐organic framework (MOF). This nanozyme demonstrates optimal laccase‐mimicking activity, enabling effective PNP detection via colorimetry and digital image colorimetry using smartphones. Theoretical analyses suggest that the outstanding laccase‐mimic activity of PV14@MIL‐88A is derived from the optimized d‐band center in PV14. Upon calcination with dicyandiamide (DCDA), PV14@MIL‐88A transforms into Fe2O3/VO2@NCNF. In the presence of NaBH4, Fe2O3/VO2@NCNF facilitates the conversion of PNP to p‐aminophenol (PAP), an essential precursor in paracetamol synthesis. The interaction between Fe2O3 and VO2 in Fe2O3/VO2@NCNF enhances adsorption and subsequent reduction of PNP. The saturation magnetization of Fe2O3/VO2@NCNF reaches 25 emu g−1, which supports efficient magnetic separation in the reduction process. This study not only advances an effective method for PNP detection but also facilitates its transformation from a hazardous pollutant into a valuable chemical precursor.
Quantum Effects Explain the Twist Angle in the Helical Structure of DNA
Authors: Jerbi Jihène , Fink Reinhold F. , Peña‐García Jorge , Arias‐Olivares David , Contreras‐García Julia , Cerón‐Carrasco José P. 
Published: September 2024

AbstractWhy are DNA bases stacked in a double helix structure? We combined three theoretical approaches to demonstrate how one core concept derived from quantum mechanics (Pauli repulsion) annihilates the contribution of dispersion to the π–π stacking. The helical architecture is governed by a combination of exchange and electrostatic forces, a result that is interpreted from both a computational and a biological perspective.
Cyclic Oxothiomolybdates: Building Blocks for Cyclodextrin‐Based Open Frameworks
Authors: Lion Maxence , Marrot Jérôme , Shepard William , Leclerc Nathalie , Haouas Mohamed , Cadot Emmanuel , Falaise Clément 
Published: September 2024

AbstractDesolvation processes, though common in self‐assembled biological structures, are rarely evidenced and utilized in the design of crystalline architectures. In this study, we introduce a novel approach using the [Mo8S8O8(OH)8(guest)]2− complex, formed by the self‐condensation of four [MoV2O2S2]2− fragments around a guest unit (MoVIO6H4 or oxalate), as a chaotropic scaffold for crystallizing hybrid organic‐inorganic systems with natural cyclodextrins. Our findings reveal that β‐cyclodextrin (β‐CD) facilitates the formation of host‐guest complexes, while α‐cyclodextrin (α‐CD) induces the formation of a Kagome‐type structure with significant voids. These new compounds were thoroughly characterized using X‐ray diffraction (both powder and single‐crystal), N2 adsorption, elemental and thermogravimetric analysis. Additionally, solution studies using 1H NMR titration and small‐angle X‐ray scattering (SAXS) demonstrated pre‐association of the building units in solution. These results enhance our understanding of the design principles for supramolecular structures composed of inorganic polyanions and cyclodextrins.
Assessing the economic impacts of eco‐innovation strategies across contexts shaped by different institutional and structural pressures
Authors: Forés Beatriz 
Published: September 2024

AbstractIn the face of escalating environmental challenges, eco‐innovation (EI) has emerged as a crucial strategy for businesses aiming to balance ecological responsibility with economic and social performance. This study explores the impact of various EI strategies on the economic performance of firms, analyzing the contingent effect of both institutional and structural factors in dirty and clean industries. Using data from the Spanish Technological Innovation Panel (PITEC) spanning the period 2009–2016, our findings reveal that context matters for the effectiveness of EI strategies in enhancing economic performance. In stable environments with low institutional pressures, dirty industries benefit from R&D‐centric strategies, whereas in clean industries only efficiency‐centric and ambidextrous strategies yield economic gains. Similarly, in moderate institutional environments, the advantages offered by EI strategies hold for clean and dirty industries; however, ambidextrous EI strategies yield more economic advantages in both industry types. In dynamic environments, proactive strategies such as R&D‐centric and ambidextrous approaches are crucial for both dirty and clean industries. Firms in this situation should thus invest in assets and practices that enhance R&D for EI, as efficiency‐centric strategies are less effective in dynamic contexts. The findings have interesting implications for managers and policymakers, underlining the need for a nuanced approach to supporting and implementing EI initiatives.
Electrochemical Hydrodimerization of Lignocellulose‐Derived Carbonyls in Aqueous Electrolytes for Biobased Polymer and Long‐chained Synfuel Production: A Review
Authors: Kunkel Robin , Schmidt Volkmar M. 
Published: September 2024

AbstractThe transformation from fossil resources, crude oil and natural gas to biomass‐derived feedstocks is an urgent and major challenge for the chemical industry. The valorization of lignocellulose as renewable resource is a promising pathway offering access to a wide range of platform chemicals, such as vanillin, furfural and 5‐HMF. The subsequent conversion of such platform chemicals is one crucial step in the value‐added chain. The electrochemical hydrodimerization (EHD) is a sustainable tool for C−C coupling of these chemicals to their corresponding hydrodimers hydrovanilloin, hydrofuroin and 5,5′‐bis(hydroxymethyl)hydrofuroin (BHH). This review covers the current state of art concerning the mechanism of the electrochemical reduction of biobased aldehydes and studies targeting the electrochemical production of these hydrodimers in aqueous media. Moreover, the subsequent conversion of these hydrodimers to valuable additives, polymers and long carbon chain synfuels will be summarized offering a broad scope for their application in the chemical industry.
Boosting the O2‐to‐H2O2 Selectivity Using Sn‐Doped Carbon Electrocatalysts: Towards Highly Efficient Cathodes for Actual Water Decontamination
Authors: Zhao Lele , Mazzucato Marco , Lanzalaco Sonia , Parnigotto Mattia , Khan Anastassiya , Zitolo Andrea , Cabot Pere L. , Durante Christian , Sirés Ignasi 
Published: September 2024

AbstractThe high cost and often complex synthesis procedure of new highly selective electrocatalysts (particularly those based on noble metals) for H2O2 production are daunting obstacles to penetration of this technology into the wastewater treatment market. In this work, a simple direct thermal method has been employed to synthesize Sn‐doped carbon electrocatalysts, which showed an electron transfer number of 2.04 and outstanding two‐electron oxygen reduction reaction (ORR) selectivity of up to 98.0 %. Physicochemical characterization revealed that this material contains 1.53 % pyrrolic nitrogen, which is beneficial for the production of H2O2, and ‐C≡N functional group, which is advantageous for H+ transport. Moreover, the high volume ratio of mesopores to micropores is known to favor the quick escape of H2O2 from the electrode surface, thus minimizing its further oxidation. A purpose‐made gas‐diffusion electrode (GDE) was prepared, yielding 20.4 mM H2O2 under optimal electrolysis conditions. The drug diphenhydramine was selected for the first time as model organic pollutant to evaluate the performance of an electrochemical advanced oxidation process. In conventional electro‐Fenton process (pH 3), complete degradation was achieved in only 15 min at 10 mA cm−2, whereas at natural pH 5.9 and 33.3 mA cm−2, almost overall drug removal was reached in 120 min.
Electrooxidative Thiocyanation of Hydroxy‐ and Alkoxybenzenes
Authors: Moiseeva Natalia V. , Sokolov Aleksey E. , Andreev Ivan A. , Ratmanova Nina K. , Trushkov Igor V. , Kokorekin Vladimir A. 
Published: September 2024

AbstractWe developed an original method for thiocyanation of hydroxy‐ and alkoxy‐substituted benzenes (including naturally occurring compounds) using electrogenerated thiocyanogen, (SCN)₂. The presence of zinc chloride as a Lewis acid significantly enhances reaction efficiency by activating thiocyanogen. Cyclic voltammetry of the reactants and their combinations was employed to optimize reaction conditions and investigate the proposed mechanisms. This method demonstrated broad synthetic utility, leading to mono‐ and bis‐thiocyanated arenes and various heterocycles with yields 36–97 %. Notable products include the neuroprotective drug riluzole and precursors for the antiprotozoal drugs toltrazuril and ponazuril.
Preoperative measures of pain at rest and movement‐evoked pain in knee arthroplasty: Associations with pain and function outcome trajectories from a prospective multicentre longitudinal cohort study
Authors: Riddle Daniel L. , Dumenci Levent 
Published: September 2024

AbstractBackgroundThe study of pain at rest (PAR) and movement‐evoked pain (MEP) in persons with musculoskeletal pain has received substantial attention. Despite strong interest, relatively little attention has been directed to the psychometric development of these constructs. Our purpose was to explore the relationship between PAR and MEP and to examine the prognostic utility of these measures in persons with knee arthroplasty.MethodsWe used prospectively collected data from persons scheduled for knee arthroplasty who had moderate to high levels of pain catastrophizing. Preoperative latent variables for PAR and MEP were developed and used to determine if they were associated with a binary latent variable of good versus poor pain and function outcome trajectories. Factor correlations were used to determine the extent to which the variance for PAR and MEP was overlapping.ResultsPAR and MEP are significant predictors of good versus poor pain and function classes. Odds ratios ranged from 1.21 to 1.64 (p < 0.001) indicating a significant increase in the likelihood of poor outcome. Correlation between PAR and MEP latent variables was high (r = 0.89; 95% CI: 0.86–0.92) indicating substantially overlapping variance.ConclusionsPAR and MEP, as defined in our study, can be used to make prognostic judgements regarding risk of poor postoperative outcome trajectory following knee arthroplasty. However, PAR and MEP showed substantially overlapping variance indicating that measurements of both are not necessary when making prognostic assessments.Significance StatementPreoperative PAR and MEP latent variables, as defined in our study, had prognostic significance for 1 year pain and function outcome trajectories. PAR and MEP latent variables had substantially overlapping variance which suggested that only one is needed to make prognostic judgements. The prognostic significance of PAR and MEP as well as their substantially overlapping variance is new to the field prognostic research in knee arthroplasty.