bluuebunny/crossref_metadata_2025_split huggingface dataset:
Essential Oils From Chromolaena odorata (L.) R. M. King and H. Robinson Stem Barks and Leaves: Chemical Analysis, Biological Activity and In Silico Approach
Authors: Trang Vu Minh , Son Ninh The , Luyen Nguyen Dinh , Giang Phan Minh 
Published: January 2025

ABSTRACTThe current study first describes the chemical profiles of essential oils from Vietnamese Chromolaena odorata fresh stem barks and leaves. The gas chromatography‐flame ionization detection/mass spectrometry (GC‐FID/MS) analysis revealed that α‐pinene (6.97%–38.91%), β‐pinene (5.68%–11.64%), geijerene (10.60%–26.68%), germacrene D (9.33%–16.87%), and (E)‐caryophyllene (5.03%–9.12%) were the major compounds. Essential oils showed strong anti‐inflammation against NO (nitric oxidative) production in lipopolysaccharide (LPS)‐stimulated RAW264.7 cells with IC50 values of 42.44–49.01 µg/mL. Two essential oils also exhibited cytotoxicity against four cancer cell lines, K562, HeLa, HepG2, and MCF‐7, antioxidant activity to capture DPPH radicals, and antidiabetics in α‐glucosidase inhibition. Both samples showed varying levels in the antimicrobial experiment, especially the leaf essential oil, which showed strong antibacterial activity against the bacterium Bacillus subtilis with a MIC value of 64 µg/mL. From the molecular docking investigation, geijerene had a higher affinity for cyclooxygenase‐2 (COX‐2) than the other main compounds, whereas germacrene D had the strongest binding affinity for two protein targets, COX‐2, and B. subtilis FtsZ. It was discovered that the main factor stabilizing the bindings of these compounds to the target proteins was hydrophobic interactions.
Self‐Healing Behavior of Metallopolymers in Complex3D‐Structures Obtained by DLP‐Based 3D‐Printing
Authors: Klein Michael , Fesser Patrick , Zechel Stefan , Hager Martin D. , Schubert Ulrich S. 
Published: January 2025

AbstractThis current study focusses on the investigation of the self‐healing abilities of metallopolymers containing different kinds of metal complexes, which were processed by direct digital light processing (DLP) based three‐dimensional (3D) printing. For this purpose, 2‐phenoxyethyl acrylate is mixed with ligand‐containing monomers either based on triphenylmethyl(trt)‐histidine or terpyridine, respectively. Either zinc(II) or nickel(II) salts are successfully applied for a complexation of the ligand monomers in solution and, subsequently, photopolymerization is performed. The thermo‐mechanical properties of the obtained metallopolymers were characterized by differential scanning calorimetry (DSC), thermogravimetric analysis (TGA) as well as dynamic mechanical thermal analysis (DMTA). Multiple damages with defined forces ranging from 20 to 1500 mN were introduced into the 3D‐structures and successfully healed within 24 h at 70 °C or 120 °C, respectively without losing the structural integrity of the overall 3D‐structures. Herein, excellent healing efficiencies up to 97 % were determined. Consequently, these hollow structures not only feature very good self‐healing abilities but also excellent retention of the 3D‐structure at and above the healing temperature.
In Situ Electron Paramagnetic Resonance Investigation of Isotope‐Selective Breathing in MIL‐53 During Dihydrogen Adsorption
Authors: Fernadi Lukman Muhammad , Chetry Sibo , Sarkar Prantik , Bon Volodymyr , Thangavel Kavipriya , Kaskel Stefan , Hirscher Michael , Krautscheid Harald , Pöppl Andreas 
Published: January 2025

AbstractThe development of smart materials capable of separating dihydrogen isotopologues has risen recently. Among potential candidates, the flexible MIL‐53 (Al) has been gaining attention due to its structural flexibility providing the so‐called ‘’breathing mechanism’’ that can be useful to separate hydrogen isotopologues selectively. In the present work, an in situ continuous wave electron paramagnetic resonance investigation has been proven as a sensitive technique to follow the isotopologue‐selective adsorption‐desorption of dihydrogen species on the paramagnetic metal‐doped MIL‐53 (Al0.99Cr0.01) and MIL‐53 (Al0.99V0.01), respectively. The presence of paramagnetic spin probes such as Cr3+ and V4+ inside the MIL‐53 framework allows for monitoring the framework transition including the 2nd transition step that selectively occurs at p>100 mbar when D2 gas is adsorbed on the pores at 23 K. Furthermore, investigation of D2 desorption from MIL‐53 (Al0.99V0.01) by temperature‐dependent hyperfine spectroscopy provides a more detailed analysis of the D2 desorption process on a microscopic scale with respect to the embedded spin probe.
A Multi‐Scale Computational Model of the Hepatic Circulation Applied to Predict the Portal Pressure After Transjugular Intrahepatic Portosystemic Shunt (TIPS)
Authors: Wang Tianqi , Xiang Yi , Wang Jitao , Gu Jiaqi , Yang Ling , Ma Deqiang , Zhu He , Liu Tianyu , Li Chunlong , Zhang Qi , Han Jiahao , Ding Deping , Wang Wei , Li Qianlong , Wan Haoguang , Qi Xiaolong 
Published: January 2025

ABSTRACTTransjugular intrahepatic portosystemic shunt (TIPS) is a widely used surgery for portal hypertension. In clinical practice, the diameter of the stent forming a shunt is usually selected empirically, which will influence the postoperative portal pressure. Clinical studies found that inappropriate portal pressure after TIPS is responsible for poor prognosis; however, there is no scheme to predict postoperative portal pressure. Therefore, this study aims to develop a computational model applied to predict the portal pressure after TIPS ahead of the surgery. For this purpose, a patient‐specific 0‐3‐D multi‐scale computational model of the hepatic circulation was developed based on preoperative clinical data. The model was validated using the prospectively collected clinical data of 18 patients. Besides, the model of a representative patient was employed in the numerical experiment to further investigate the influences of multiple pathophysiological and surgical factors. Results showed that the difference between the simulated and in vivo measured portal pressures after TIPS was −1.37 ± 3.51 mmHg, and the simulated results were significantly correlated with the in vivo measured results (r = 0.93, p < 0.0001). Numerical experiment revealed that the estimated model parameters and the severity of possible inherent portosystemic collaterals slightly influenced the simulated results, while the shunt diameter considerably influenced the results. In particular, the existence of catheter for pressure measurement would markedly influence postoperative portal pressure. These findings demonstrated that this computational model is a promising tool for predicting postoperative portal pressure, which would guide the selection of stent diameter and promote individualization and precision of TIPS.
Synthesis of Composites of DNA and Boron Cluster‐Metal Complexes and their Assembly into Functional Nanoparticles with Gene Silencing Activity
Authors: Śmiałkowski Krzysztof , Bednarska‐Szczepaniak Katarzyna , Kulik Katarzyna , Suwara Justyna , Grűner Bohumir , Foryś Aleksander , Nawrot Barbara , Leśnikowski Zbigniew J. 
Published: January 2025

AbstractHerein, we describe a new type of building block for nanoconstruction based on the composite of a boron cluster metal‐complex (metallacarborane) and therapeutic nucleic acid and their assembly into functional nanoparticles with EGFR oncogene silencing activity. In this direction, a method for oligofunctionalization of a metallacarborane, 3,3’‐cobalt‐bis(1,2‐dicarbollide)(−1) ion, and an automated method for synthesis of DNA‐oligonucleotides attached to the metallacarborane core is developed. The obtained building blocks forms nanoparticles with a “chrysanthemum‐like” topology that carry a slowly releasing antisense anti‐EGFR oligonucleotide silencing EGFR gene efficiently in vitro in a pancreatic carcinoma cell line PANC‐1.
Integration of Gastric Cancer RNA‐Seq Datasets Along With PPI Network Suggests That Nonhub Nodes Have the Potential to Become Biomarkers
Authors: Siavoshi Akram , Piran Mehran , Sharifi‐Zarchi Ali , Ataellahi Fatemeh 
Published: January 2025

ABSTRACTBackgroundThe breakthrough discovery of novel biomarkers with prognostic and diagnostic value enables timely medical intervention for the survival of patients diagnosed with gastric cancer (GC). Typically, in studies focused on biomarker analysis, highly connected nodes (hubs) within the protein–protein interaction network (PPIN) are proposed as potential biomarkers. However, this study revealed an unexpected finding following the clustering of network nodes. Consequently, it is essential not to overlook weakly connected nodes (nonhubs) when determining suitable biomarkers from PPIN.Methods and ResultsIn this study, several potential biomarkers for GC were proposed based on the findings from RNA‐sequencing (RNA‐Seq) datasets, along with differential gene expression (DGE) analysis, PPINs, and weighted gene co‐expression network analysis (WGCNA). Considering the overall survival (OS) analysis and the evaluation of expression levels alongside statistical parameters of the PPIN cluster nodes, it is plausible to suggest that THY1, CDH17, TGIF1, and AEBP1, categorized as nonhub nodes, along with ITGA5, COL1A1, FN1, and MMP2, identified as hub nodes, possess characteristics that render them applicable as biomarkers for the GC. Additionally, insulin‐like growth factor (IGF)‐binding protein‐2 (IGFBP2), classified as a nonhub node, demonstrates a significant negative correlation with both groups within the same cluster. This observation underscores the conflicting findings regarding IGFBP2 in various cancer studies and enhances the potential of this gene to serve as a biomarker.ConclusionThe findings of the current study not only identified the hubs and nonhubs that may serve as potential biomarkers for GC but also revealed a PPIN cluster that includes both hubs and nonhubs in conjunction with IGFBP2, thereby enhancing the understanding of the complex behavior associated with IGFBP2.
Computational Insights into the Mechanism of Lewis Acid‐Catalyzed Alkene‐Aldehyde Coupling
Authors: Meyrelles Ricardo , Brutiu Bogdan R. , Maryasin Boris 
Published: January 2025

AbstractThe Lewis acid‐catalyzed coupling of alkenes and aldehydes presents a modern, versatile synthetic alternative to classical carbonyl addition chemistry, offering exceptional regio‐ and stereoselectivity. In this work, we present a comprehensive computational investigation into the reaction mechanism of this transformation. Our findings confirm the occurrence of an enantioselective transannular [1,5]‐hydride shift step and demonstrate that the enantioselectivity of the reaction arises predominantly from steric clashes between functional groups in the cyclization step. Combining computational and experimental results, we establish that the Lewis acid catalyst facilitates the initial C−O coupling step between the alkene and the activated aldehyde. Investigations into systems with longer alkyl chains reveal that while they follow a similar mechanistic pathway, cyclization becomes kinetically hindered, preventing the reaction from proceeding. These insights illuminate the factors governing reaction outcomes and limitations, paving the way for future developments in this area.
Design of Broadband Doherty Power Amplifier Based on Spoof Surface Plasmon Polaritons
Authors: Zhang Hongbo , Geng Maojia , Crupi Giovanni , Cai Jialin 
Published: January 2025

ABSTRACTSpoof surface plasmon polariton (SSPP) is a technique for controlling and manipulating electromagnetic waves within the microwave frequency range through ultrathin corrugated metallic strips. According to current research, SSPPs are primarily used for designing passive circuits and single‐ended power amplifiers (PAs). This work employs SSPP theory for the design of a broadband high‐efficiency Doherty power amplifier (DPA). The input and output matching networks of the carrier power amplifier (CPA) and peak power amplifier (PPA) are designed based on SSPP structure in order to improve the back‐off (BO) efficiency of the DPAs. Results of measurements indicate that the proposed height‐variable SSPP‐based DPA achieves a saturated output power of 41.4 dBm and a maximum efficiency of 61.1% within the frequency range of 1.6–2.2 GHz, whereas BO efficiency remains above 51.2%, demonstrating the effectiveness of the proposed techniques.
A Parallel Human and Rat Investigation of the Interaction Between Descending and Spinal Modulatory Mechanisms
Authors: Fieldwalker Anna , Patel Ryan , Zhao Lucy , Kucharczyk Mateusz W. , Mansfield Michael , Bannister Kirsty 
Published: January 2025

ABSTRACTBackgroundHealthy individuals demonstrate considerable heterogeneity upon dynamic quantitative sensory testing assessment of endogenous pain modulatory mechanisms. For those who stratify into a ‘pro‐nociceptive profile’ cohort, consisting of inefficient conditioned pain modulation (CPM) and elevated temporal summation of pain (TSP), the optimal approach for balancing the net output of pain modulatory processes towards anti‐nociception remains unresolved. In this translational healthy human and rat study, we examined whether descending modulation countered spinal amplification during concurrent application of a CPM and TSP paradigm alongside pupillometry since pontine activity was previously linked to functionality of endogenous pain modulatory mechanisms and pupil dilation.MethodsPerceptual (quantitative sensory testing) and spinal neuronal (in vivo electrophysiology) assessment was performed in healthy humans and rats respectively upon application of parallel CPM/diffuse noxious inhibitory controls (cuff algometry) and TSP/wind‐up (pinprick) paradigms alongside pupillometry.ResultsIn humans, repetitive pinprick stimulation produced TSP while concurrent application of a noxious conditioning stimulus did not affect pain ratings to a single pinprick stimulus, repetitive stimulation or the wind‐up ratio. In rats, repetitive pinprick produced neuronal wind‐up while concurrent application of a noxious conditioning stimulus inhibited neuronal responses to a single stimulus and repetitive stimulation but not the wind‐up ratio. For pupillometry experiments, dilatory responses did not increase during application of a TSP or CPM paradigm in humans, while reliable rat responses were not obtained.ConclusionsUnder the conditions of our study, spinal amplification mechanisms surpassed descending inhibitory controls while pupillometry did not offer a reliable indicator of endogenous pain modulatory mechanism function.Significance: In this translational healthy human and rat study, activity in descending inhibitory controls did not counter spinal amplification processes underpinned by wind up. Despite pupil dilation being previously linked to modulatory mechanisms, dilatory responses did not offer a reliable indicator of functionality. For pro‐nociceptive individuals exhibiting inefficient conditioned pain modulation and/or high temporal summation of pain, dampening faciliatory mechanisms rather than augmenting top‐down inhibitory processes may be a more effective pain‐relief strategy.
An Innovative Nanoparticle Modified Carbon Paste Microsensor for Ultrasensitive and Selective Detection of Danofloxacin in Environmental and Urinary Samples
Authors: Amra Siham , Bourouina‐Bacha Saliha , Bourouina Mustapha , Hauchard Didier 
Published: January 2025

An ultrasensitive and selective voltammetric microsensor (multiwalled carbon nanotube [MWCNT]/carbon black nanoparticle [nCB])‐modified carbon paste microelectrode (mCPµE) with ultra‐trace level detection limit is designed for the determination of danofloxacin (DAN) in real samples. The (MWCNT/nCB)‐mCPµE consists of a carbon paste cavity microelectrode (MEC) modified with nCBs and MWCNTs. The nanostructure of the different MEC materials are characterized by scanning electron microscopy and electrochemical impedance spectroscopy. Under optimal conditions, a wide linear range (2.5 × 10−9–2.5 × 10−7 mol L−1) is obtained. The detection and quantification limits are estimated at 4.3 × 10−10 and 1.43 × 10−9 mol L−1, respectively. For the measurement of DAN in the presence of many possible interfering chemical molecules, the suggested microsensor demonstrates remarkable selectivity. Analysis of the real samples confirms that the (MWCNT/nCB)‐mCPµE is a suitable electrochemical sensor for the determination of DAN in wastewater and urine samples with satisfactory recoveries of 103.5%–104.6% and relative standard deviations less than 4.93%. Finally, in terms of sustainability (availability of materials used), analytical efficiency (precision and very low limit of quantification), and economic considerations (use of a very small quantity of materials), the proposed method outperforms previously reported methods.
Genesis of the Bailingshan Iron Deposit in Eastern Tianshan, NW China: Constraints From Geology, Geochemistry and Isotopic Compositions
Authors: Zhang Hui , Wang Yin‐Hong , Wang Kang , Zhang Wei , Gu Wen‐Xin , Xia Wen‐Xuan 
Published: January 2025

ABSTRACTThe Bailingshan deposit is located in the Yamansu arc in eastern Tianshan, NW China. As an economically significant iron deposit in the region, Bailingshan is spatially and temporally associated with volcanism and is hosted in the submarine volcanic and volcaniclastic rocks of the Middle Carboniferous Matoutan Formation, suggesting a potential genetic relationship. The trace element compositions of the major ore mineral (magnetite) from iron ores show lower Ga (1.99–10.80 ppm), Zn (10.0–42.8 ppm), V (9.8–17.3 ppm), Ti (21.2–77.8 ppm) and Cr (10.6–31.3 ppm), but higher Ni (21.0–92.8) and Ni/Cr (1.39–5.89). Together with an evaluation of the morphology of orebody, ore fabrics and petrology, we correlate the iron mineralisation at the Bailingshan area with the hydrothermal process. The δ18O values of magnetite span from −1.5‰ to 3.5‰, while the δ34S values of pyrite sulphides range from 1.7‰ to 7.6‰, demonstrating a wide variation, which suggests that the source components of the ore‐forming materials originated from a mixture of magma and seawater. In addition, the Pb isotopic compositions of pyrite are similar to those of igneous rocks (e.g., dacitic tuff and granodiorite) at Bailingshan, suggesting a common Pb isotope origin. Based on the results of this study, it is proposed that primary magmatic‐hydrothermal fluids, which interacted with infiltrating seawater, played a crucial role in the significant iron mineralisation observed at Balingshan.
Exploratory Research: Patient‐Reported Factors Contributing to Decreased Oral Intake During Radiotherapy in Head and Neck Cancer
Authors: Vergauwen Alice , Baudelet Margot , Van den Steen Leen , Goeleven Ann , Nuyts Sandra , Nevens Daan , Massonet Hanne , Duprez Fréderic , Van Nuffelen Gwen 
Published: January 2025

ABSTRACTBackgroundRadiotherapy (RT) in head and neck cancer (HNC) can cause multiple side effects such as nausea, pain, taste loss, fatigue, oral mucositis, xerostomia, and acute radiation‐associated dysphagia (RAD). These factors threaten patients' oral intake (OI) during this RT. Reduced OI can cause weight loss, dehydration, malnutrition, and various comorbidities. On top, reduced OI significantly affects quality of life and may contribute to RAD through the disuse of swallowing muscles. With the aim of maximizing the retention of a patient's OI, it is important to gain an insight into the factors that have the greatest impact. Therefore, this study aims to identify the impact of contributing factors on decreased OI during RT.MethodsDuring their treatment, 55 HNC patients completed an OI questionnaire at 5 different time points: during weeks 1, 2, 3, and 4 and at the end of RT (week 7). First, patients rated the OI compared to pre‐RT on a 100 mm visual analogue scale (VAS). Subsequently, patients reported on separate VAS the degree to which pain, fatigue, loss of taste, loss of smell, loss of interest in food, nausea, and loss of hunger contributed to the decrease in OI (0: no contribution; 100: complete contribution). SPSS version 27 was used to analyze the results.ResultsOI decreased over time during RT, with the lowest OI at the end of RT. During the first 4 weeks of RT, the impact of all factors with pain, loss of taste, loss of interest in food, and loss of hunger pointed out as strongest contributing factors to a decreased OI. The most important patient‐reported impacting factor on OI was loss of taste. At the end of RT, the importance of pain and nausea still increases, while the contribution of the other factors drops slightly.ConclusionThis cohort study shows that several factors contribute to a decreased OI in HNC patients during RT. This study is the first prospective analysis to identify self‐reported factors contributing to reduced OI. Results demonstrate that taste has the greatest impact on OI followed by loss of interest in food, loss of hunger, and pain.
A Case Report of a Mixed‐Methods Assessment of Patient Experiences to Inform Quality Improvement in an Emergency Department in Argentina
Authors: Grande Ratti María Florencia , De Masi Noelia , Garfi Leonardo , Hornstein Lucila , Rochina Esteban , Rodriguez Maria De La Paz , Pedretti Ana Soledad , Martinez Bernardo Julio 
Published: January 2025

ABSTRACTThe objective of this paper is to explore how an emergency department in Argentina collected patient experience perspectives using varied tools to inform improvement activities. A case report of a mixed‐methods assessment of patient experiences to inform quality improvement in an Emergency Department in Argentina. This study was conducted from July 2022 to December 2023 at Hospital Italiano de Buenos Aires, Argentina. Data collection was based on different resources: (a) Net Promoter Score Survey; (b) Buyer Persona, defined as a semi‐fictional representation of your ideal customer based on market research and real data about your existing customers; (c) Empathy Maps, a tool which aids in understanding another person's perspective and empathises with the thoughts, feelings, needs, and behaviours; (d) Customer Journey Map, a visual representation that outlines the various stages and touchpoints a customer goes through when interacting with service. Data was analysed following an iterative process (plan→act→observe→reflect). Its analysis served to understand and improve the design, development, and implementation plans. The results helped to model the patient's journey pattern and understand users' profiles. Therefore, we used the information to support the organisation's improvement process. For example, although wait time is a major driver in this setting, provider and staff communication is critically important. Excellent communication and perceived empathy mitigate long waits, overcrowded environments, and other challenges (such as infrastructure and comfort). This case example can guide the future efforts of healthcare managers and key stakeholders in making decisions about how a service can use empathy‐based tools to improve the patient experience.