bluuebunny/crossref_metadata_2025 huggingface dataset:
Nurse perspectives on the assessment of emergency medicine residents: A qualitative study
Authors: Valentine Jake , Jung Julianna
Published: August 2024

Background

Multisource and 360‐degree feedback are emerging methods in the medical education assessment literature. Nursing feedback in particular has been identified as a point of emphasis regarding what medical education leadership would most value for incorporating into their evaluations. There is no currently accepted tool for multisource feedback in the emergency department (ED). To answer this call, we conducted a qualitative study to elucidate nurse perspectives on evaluation of emergency medicine residents.

Methods

We conducted individual semistructured interviews of ED nurses with experience working alongside residents via volunteer recruitment. Transcripts were coded independently by each author and then reviewed collaboratively to resolve differences. Codes were created by inductive thematic analysis and subsequently underwent constant comparison and classical content analysis. Recruitment continued until analysis of transcripts showed thematic saturation.

Results

We organized the interview transcript into chunks of information, arranging 407 quotes from the 10 interview transcripts into 17 codes and six themes regarding observable resident behaviors. Representative quotes and exemplar cases added detailed description to the meaning of these codes. The identified themes for observable resident behaviors included “general communication style,” “medical knowledge,” “efficiency,” “patient communication,” “nurse communication,” and “professionalism.” An additional 13 codes addressed the themes of barriers and catalysts for feedback.

Conclusions

The identified themes on observable resident behaviors aligned well with prior literature and with the Accreditation Council for Graduate Medical Education (ACGME) Milestones. The interviews also highlighted nurse perspectives on barriers and catalysts for feedback that would be useful to incorporate into the design of an assessment tool.
Global self‐similarity of dense granular flow in silo: The role of silo width
Authors: Li Changhao , Li Xin , Chen Xiangui , Wang Zaixin , Sun Min , Huang Decai
Published: August 2024

The influence of silo width on dense granular flow in a two‐dimensional silo is investigated through experiments and simulations. Though the flow rate remains stable for larger silo widths, a slight reduction in silo width results in a significant increase in flow rate for smaller silo widths. Both Beverloo's and Janda's formula accurately capture the relationship between the flow rate and outlet size. Flow characteristics in the regions near the outlet exhibit local self‐similarity, supporting Beverloo and Janda's principles. Moreover, global self‐similarity is analyzed, indicated by the transition in flow state from mass flow in regions far from the outlet to funnel flow near the outlet. The earlier occurrence of this transition favors to enhance the grain velocity and consequently increases the dense flow rate. An exponential scaling law is proposed to describe the dependencies of flow rate, grain velocity, and transition height on silo width.
Allele‐Specific Editing of a Dominant SCN8A Epilepsy Variant Protects against Seizures and Lethality in a Murine Model
Authors: Yu Wenxi , Hill Sophie F. , Huang Yumei , Zhu Limei , Demetriou Yiannos , Ziobro Julie , Reger Faith , Jia Xiaoyan , Mattis Joanna , Meisler Miriam H.
Published: August 2024

Objective

Developmental and epileptic encephalopathies (DEEs) can result from dominant, gain of function variants of neuronal ion channels. More than 450 de novo missense variants of the sodium channel gene SCN8A have been identified in individuals with DEE.

Methods

We studied a mouse model carrying the patient Scn8a variant p.Asn1768Asp. An AAV‐PHP.eB virus carrying an allele‐specific single guide RNA (sgRNA) was administered by intracerebroventricular injection. Cas9 was provided by an inherited transgene.

Results

Allele‐specific disruption of the reading frame of the pathogenic transcript generated out‐of‐frame indels in 1/4 to 1/3 of transcripts throughout the brain. This editing efficiency was sufficient to rescue lethality and seizures. Neuronal hyperexcitability was reduced in cells expressing the virus.

Interpretation

The data demonstrate efficient allele‐specific editing of a dominant missense variant and support the feasibility of allele‐specific therapy for DEE epilepsy. ANN NEUROL 2024;96:958–969
Introducing Phosphorus into the Overcrowded Thiele's hydrocarbon Family: Unveiling Contorted Main Group Diradicaloids with Dynamic Redox Behavior
Authors: Deka Rajesh , Asif Ansari Mohd , Chattopadhyay Samir , Lomoth Reiner , Thapper Anders , Orthaber Andreas
Published: August 2024

Thiele's Hydrocarbons (THs) featuring a 9,10‐anthrylene core with switchable geometric and electronic configurations offer exciting possibilities in advanced functional materials. Despite significant advances in main group‐based diradicaloids in contemporary chemistry, main group THs containing an anthrylene cores have remained elusive, primarily due to the lack of straightforward synthetic strategies and the inherent high reactivity of these species. In this study, we utilize an anthracene‐based phosphine synthon to demonstrate, for the first time, a facile and high‐yielding synthetic strategy for robust P‐functionalized overcrowded ethylenes (OCEs) within the TH family. These OCEs feature a non‐symmetric environment, incorporating (thio) xanthyl and phosphaalkene termini. We systematically probe the electronic structures of these derivatives to illustrate the impact of the isolobal phosphaalkene motif on the quinoidal/diradicaloid character. Notably, the compounds exhibit dynamic redox behavior, leading to orthogonally twisted conformational changes upon oxidation, with a kinetically locked redox‐couple.
Allosterie über eine ein intermolekulares dynamisches Netzwerk beherbergende Protein‐Protein‐Grenzfläche
Authors: Medina Gomez Sara , Gonzalez Tye I. , Vasa Suresh K. , Linser Rasmus
Published: August 2024

Die Bewegungseigenschaften von Proteinen bestimmen Erkennung, Katalyse und Regulation. Die Dynamik interagierender Aminosäurereste kann intramolekulare dynamische Netzwerke bilden – gegenseitige Abhängigkeiten, die von der Evolution fein abgestimmt wurden, um diversen funktionellen Aspekten zu dienen. Die konstruktive Interaktion von Resten aus verschiedenen Proteinen zum Aufbau intermolekularer dynamischer Netzwerke ist ähnlich wahrscheinlich, jedoch aufgrund der interferierenden Assoziations‐/Dissoziationsdynamik experimentell deutlich schwieriger zugänglich. Hier verwenden wir Festkörper‐NMR‐Spektroskopie bei schneller Rotation um den magischen Winkel, insbesondere 15N R1ρ NMR‐Relaxationsdispersion, in Kombination mit Molekulardynamiksimulationen zur mechanistischen Erfassung der Hierarchie einzelner Bewegungen an einem Kristall‐Kristall‐Kontakt, d. h. ohne Translationsbewegung, auf der μs‐Zeitskala. Im Gegensatz zum Monomer, bei dem bestimmte Mutationen lediglich lokale Veränderungen zur Folge haben, koppeln spezifische intermolekulare Wechselwirkungen hier die Bewegungseigenschaften entfernter Reste desselben Proteins. Die aus dieser rein konzeptionellen Arbeit gewonnenen mechanistischen Erkenntnisse könnten unser Verständnis dafür verbessern, wie intramolekulare Allosterie durch intermolekulare Wechselwirkungen, d. h. über den Aufbau dynamischer Netzwerke aus zuvor isolierten Elementen, gebildet werden kann.
Fabrication of tetra‐n‐butylammonium hydrogen sulfate‐based poly(lactic acid)‐poly(ethylene glycol) composite electrospun wound dressing
Authors: Şener Sena Özdil , Yilmaz Sema Samatya , Doganci Merve Dandan , Doganci Erdinc
Published: August 2024

In this study, poly(lactic acid)‐poly(ethylene glycol)‐tetra‐n‐butylammonium hydrogen sulfate (PLA‐PEG‐HS) electrospun mats were fabricated by electrospinning as effective wound dressings against Staphylococcus aureus (S. aureus) and Escherichia coli (E. coli), which are the most prevalent species of gram‐positive and gram‐negative bacteria, respectively. PLA is a polymer with high biocompatibility and biodegradability, but its structure is fragile. Therefore, we aimed to improve its structural properties using PEG as a plasticizer and to provide antibacterial properties with HS salt. The nanofibers characterized using differential scanning calorimetry (DSC), Fourier transform infrared (FTIR) spectroscopy, thermal gravimetric analysis (TGA), and drying time tests. The addition of HS eliminated the beads in the PLA‐PEG nanofiber and improved the homogeneity of the fiber distribution. Concerning this result, when the liquid absorption capacity (LAC) test was evaluated, PLA‐PEG‐HS nanofiber production was achieved with the highest rate of 480.95%. The thermal properties of nanofibers increased with the addition of HS. Cytotoxicity test results of PLA‐PEG‐HS wound dressings showed high cell viability of 129.05% in L292 mouse fibroblast cells at the end of the 24th hour. PLA‐PEG‐HS nanofibers with 99.99% antibacterial activity against tow bacteria. Considering the modern wound dressing requirements, antibacterial wound dressing production has been successfully achieved.
Carbon black dispersing agents based on fully hydrophilic poly(N‐vinylamide): Surface adsorption via selective interactions
Authors: Jeschenko Pascal M. , Köhler Jens , Lantzius‐Beninga Marcus , Möller Martin
Published: August 2024

Interface‐stabilizing polymers are frequently used in commercial applications to provide long‐lasting dispersions of colloids in liquid media. Dispersing high concentrations of pigments in aqueous solution can be particularly challenging. Here, we present a novel, fully hydrophilic dispersing agent system for carbon black (CB) pigments based on partially hydrolyzed poly(N‐vinylamides). These highly water‐soluble polymers adsorb onto CB through specific interactions between the polymer and surface‐bound moieties, rather than the hydrophobic effect. They participate in hydrogen bonding, ion–dipole interactions and can be partially positively charged to engage in ion pair formation, providing strong surface affinity. Dispersants are synthesized using free radical copolymerization of N‐vinylform‐ and ‐acetamide, acidic hydrolysis, and subsequent PEGylation. Molecular water solubility of the synthesized polymers is confirmed by using fluorescence spectroscopy. Highly concentrated CB dispersions are prepared in acidic, neutral, and basic media, which we identify to strongly affect the interactions between polymer and CB. The stability of CB dispersions is analyzed using ultracentrifugation and thermogravimetric analysis. The presented polymers are able to provide significantly more stable dispersions than a commercial reference product, showcasing the suitability of poly(N‐vinylamines) as potent CB dispersing agents.
3D Printing MXene‐Based Electrodes for Supercapacitors
Authors: Jiang Xudong , Bai Juan , Wijerathne Binodhya , Zhou Qianqin , Zhang Fan , Liao Ting , Sun Ziqi
Published: August 2024

3D printing, as an advanced and promising strategy for processing electrode for energy storage devices, such as supercapacitors and batteries, has garnered considerable interest in recent decades. The interest in 3D printed electrodes stems from its exceptional performance and manufacturing features, including customized sizes and shapes and the layer‐by‐layer processing principle, etc., especially integrating with MXene which allows the manufacturing of electrodes from different raw materials and possessing desired electrochemical properties. Herculean challenges, such as material compatibility of the printing inks, nondurable interfacial or bulk mechanical strength of the printed electrodes, and sometimes the low capacitance, lead to inferior electrochemical performance and hinder the practical applications of this promising technology. In this review, we firstly summarize the representative 3D printing methods, then, review the MXene‐based 3D printing electrodes made from different materials, and last, provide electrochemical performance of 3D printing MXene‐based electrodes for supercapacitors. Furthermore, based on a summary on the recent progress, an outlook on these promising electrodes for sustainable energy devices is provided. We anticipate that this review could provide some insights into overcoming the challenges and achieving more remarkable electrochemical performance of 3D printing supercapacitor electrodes and offer perspectives in the future for emerging energy devices.
Bifunctional Nitrogen‐Rich Heterocyclic Compounds: Synthesis, Photoluminescence and Energetic Properties
Authors: Zeng Zhiwei , Yang Xiaoxiao , Huang Qiaoyi , Tang Mingjie , Liu Yuji , Huang Wei , Xu Bo , Tang Yongxing
Published: August 2024

Nitrogen‐rich heterocyclic frameworks have attracted enormous interest in organic chemistry and materials science. However, their potential for developing photoluminescent materials remains underexplored due to their relatively low molecular stabilities. In this work, two tricyclic fused nitrogen‐rich fluorescent heterocycles were synthesized and characterized. The photophysical properties of the synthesized 4 and 5 were investigated through theoretical and experimental studies. In addition, their physicochemical and energetic properties and the performance as an additive to the perovskite absorption layer of the perovskite solar cell were also studied.
Can sustainable and digital objectives synchronize? A study of ESG activities for digital supply chains using multi‐methods
Authors: Singh Arpit , Dwivedi Ashish , Agrawal Dindayal , Bag Surajit , Chauhan Anurag
Published: August 2024

In both private and Government sectors, the convergence of digital technologies and environmental, social, and governance assessment addresses concerns regarding sustainable practices. This study explores crucial ESG activities for sustainable digital supply chain focusing on their promotion of sustainable businesses. Initially, a literature review and experts input identified 12 potential activities. Using the Best‐Worst Method, these activities were ranked, and their interactions were evaluated through Total Interpretive Structural Modeling and the Matrix of Cross‐Impact Multiplication Applied to Classification technique. The key activities identified include “circular economy practices and waste reduction,” “energy efficiency and reduction in carbon emissions,” and “data privacy and cybersecurity.” Understanding these activities enables organizations to mitigate environmental impact, enhance social performance, and improve governance practices in supply chains. The implications extend to fostering environmentally conscious supply chains in a rapidly evolving digital landscape, aligning with “sustainable development goals,” including justice, responsible consumption, clean energy, and climate action.
UGT1A1*28 polymorphism and the risk of toxicity and disease progression in patients with breast cancer receiving sacituzumab govitecan
Authors: Wong Megan H. , Jones Veronica C. , Yu Wai , Bosserman Linda D. , Lavasani Sayeh M. , Patel Niki , Sedrak Mina S. , Stewart Daphne B. , Waisman James R. , Yuan Yuan , Mortimer Joanne E.
Published: August 2024

Background

Sacituzumab govitecan (sacituzumab) emerged as an important agent in metastatic and locally recurrent HER2‐negative breast cancer treatment. UGT1A1 polymorphisms have also been shown to predict sacituzumab toxicity.

Methods

In this retrospective study, we sought to evaluate the associations between UGT1A1 status, toxicity, and therapeutic outcomes in sacituzumab recipients with advanced breast cancer who underwent genotype testing for UGT1A1 alleles (N = 68).

Results

We found 17 (25%) of our patients to be homozygous for UGT1A1*28 and 24 (35.3%) were heterozygous. Of seven African American patients with triple‐negative breast cancer, five were homozygous for UGT1A1*28 and two were heterozygous. Patients with a homozygous UGT1A1*28 genotype were significantly more likely to have treatment terminated because of adverse effects. However, the polymorphism was not associated with treatment discontinuation because of disease progression.

Conclusion

This retrospective, real‐world analysis suggests potential clinical utility in UGT1A1 testing for patients receiving sacituzumab, but future trials are needed to confirm the association between genotypes and treatment outcomes.
Main chemical constituents and mechanism of anti‐tumor action of Solanum nigrum L
Authors: Zhao Zhen‐duo , Hu Cheng , Li Ling , Zhang Jia‐qi , Zhang Li‐chao
Published: August 2024

Objective

Solanum nigrum L. (SNL) is a natural drugwith diverse bioactive components and multi‐targeted anti‐tumor effects, gaining increasing attention in clinical application.

Method and Results

This paper reviews the studies on SNL by searching academic databases (Google Scholar, PubMed, Science Direct,and Web of Science, among others), analyzing its chemical compositions (alkaloids, saponins, polysaccharides, and polyphenols, among others), andbriefly describes the anti‐tumor mechanisms of the main components.

Discussion

This paper discusses the shortcomings of the current research on SNL and proposes corresponding solutions, providing theoretical support for further research on its biological functions and clinical efficacy.
Intraoperative radiotherapy: An alternative to whole‐breast external beam radiotherapy in the management of highly selective breast cancer: A SEER database analysis
Authors: Sun Dexun , Lu Guanhua , Liang Fenmei , Zhang Wangjian , Zeng Tao , Ling Yun , Peng Haojie , Xia Ting , Hu Meilin , Chen Xinxin
Published: August 2024

Objective

This study aimed to verify if intraoperative radiotherapy (IORT) can achieve the same survival outcome as whole‐breast external beam radiotherapy (EBRT) in early breast cancer after breast‐conserving surgery (BCS), and to explore the suitable candidates that can safely receive IORT after BCS.

Methods

Eligible post‐BCS patients who received IORT or EBRT were included in the Surveillance, Epidemiology and End Results (SEER) database from 2010 to 2018. Risk factors that affected 5‐year overall survival (OS) or breast cancer specific survival (BCSS) were identified by Cox proportional hazards regression analysis. Clinical characteristics, OS, and BCSS were comparatively analyzed between the two treatment modalities.

Results

The survival analysis after propensity score matching confirmed that patients who received IORT (n = 2200) had a better 5‐year OS than those who received EBRT (n = 2200) (p = 0.015). However, the two groups did not differ significantly in 5‐year BCSS (p = 0.381). This feature persisted even after multivariate analyses that took into account numerous clinical characteristics. Although there was no significant difference in BCSS between different subgroups of patients treated with IORT or EBRT, patients over 55 years of age, with T1, N0, non‐triple negative breast cancers, hormone receptor‐positive, and histologic grade II showed a better OS after receiving IORT.

Conclusion

In low‐risk, early‐stage breast cancer, IORT was not inferior to EBRT considering 5‐year BCSS and OS. Considering the equivalent clinical outcome but less radiotoxicity, IORT might be a reasonable alternative to EBRT in highly selective patients undergoing BCS.
Negative pressure wound therapy for extensive soft tissue defects of the lower extremity in a teenager: A case study
Authors: Stanek Rainer , Pointner Eva‐Maria , de Cerchi Katja Canigiani , Pomberger Gerhard , Benkoe Thomas , Hölzenbein Thomas , Mousavi Mehdi
Published: August 2024

Key Clinical Message

Negative pressure wound therapy (NPWT) aided in the management of complex soft tissue injury in a 14‐year‐old girl by managing moisture, reducing oedema, and stimulating wound granulation less than 2 months after the accident and prepared the skin for skin grafting, thus successfully saving the limb.

This case study describes the use of a tubular bandage encompassing the whole limb to deliver successful NPWT in the treatment and reconstruction of extensive soft tissue damage extending from the right lower extremity to the hip in a 14‐year‐old female.
Intra‐flap recurrence of an oral squamous cell carcinoma after curative resection and reconstruction with a free flap
Authors: Liokatis Paris , Liokati Ioanna , Fegg Florian Nepomuk , Dewenter Ina , Mast Gerson , Otto Sven , Obermeier Katharina Theresa
Published: August 2024

Key Clinical Message

Intra‐flap recurrence after reconstruction is a possible complication in oral squamous cell carcinoma (OSCC) after curative resection and reconstruction with a free flap.

This case report describes an intra‐flap recurrence after tumor resection and reconstruction with a latissimus dorsi flap due to OSCC. We report a 58‐year‐old female patient who underwent curative resection of a squamous cell carcinoma in the oral cavity and submental area and reconstruction with a latissimus dorsi free flap. Thirteen months after the operation, the patient presented with lung metastases and, 22 months after the operation, a metastatic lesion in the flap's central area with no sign of recurrence in the primary resection site occurred. The patient died 25 months after the initial operation due to the rapid progression of the disease and further distant metastases. To our knowledge, similar cases do not exist in the literature. This is the first reported case of intra‐flap metastasis after surgical treatment of OSCC.
Early onset of posterior reversible encephalopathy syndrome (PRES) following postpartum eclampsia—A case report
Authors: ullah Kaleem , Shah Hussain Haider , Tariq Maryam , Oduoye Malik Olatunde
Published: August 2024

Key Clinical Message

Early screening and management of postpartum posterior reversible encephalopathy syndrome (PRES) can reduce hospital stay and complications. Obstetricians, gynecologists, ophthalmologists, and even general physicians should be aware of PRES since its presentation is variable.
Strategies and Applications for Supramolecular Protein Self‐Assembly
Authors: Li Yijia , Tian Ruizhen , Zou Yingping , Wang Tingting , Liu Junqiu
Published: August 2024

Supramolecular chemistry achieves higher‐order molecular self‐assembly through non‐covalent interactions. Utilizing supramolecular methods to explore the polymorphism of proteins, the building blocks of life, from a “bottom‐up” perspective is essential for constructing diverse and functional biomaterials. In recent years, significant progress has been achieved in the design strategies and functional applications of supramolecular protein self‐assembly, becoming a focal point for researchers. This paper reviews classical supramolecular strategies driving protein self‐assembly, including electrostatic interactions, metal coordination, hydrogen bonding, hydrophobic interactions, host‐guest interactions, and other mechanisms. We discuss how these supramolecular interactions regulate protein assembly processes and highlight protein supramolecular assemblies′ unique structural and functional advantages in constructing artificial photosynthetic systems, protein hydrogels, bio‐delivery systems, and other functional materials. The enormous potential and significance of supramolecular protein materials are elucidated. Finally, the challenges in preparing and applying protein supramolecular assemblies are summarized, and future development directions are projected.
Non‐Medical Applications of Inorganic Medicines. A Switch Based on Mechanistic Knowledge
Authors: Cirri Damiano , Di Leo Riccardo , Chiaverini Lorenzo , Tolbatov Iogann , Marrone Alessandro , Messori Luigi , Pratesi Alessandro , La Mendola Diego , Marzo Tiziano
Published: August 2024

Metals have been used in medicine for centuries. However, it was not until much later that the effects of inorganic drugs could be rationalized from a mechanistic point of view. Today, thanks to the technologies available, this approach has been functionally developed and implemented. It has been found that there is probably no single biological target for the pharmacological effects of most inorganic drugs. Herein, we present an overview of some integrated and multi‐technique approaches to elucidate the molecular interactions underlying the biological effects of metallodrugs. On this premise, selected examples are used to illustrate how the information obtained on metal‐based drugs and their respective mechanisms can become relevant for applications in fields other than medicine. For example, some well‐known metallodrugs, which have been shown to bind specific amino acid residues of proteins, can be used to solve problems related to protein structure elucidation in crystallographic studies. Diruthenium tetraacetate can be used to catalyze the conversion of hydroxylamines to nitrones with a high selectivity when bound to lysozyme. Finally, a case study is presented in which an unprecedented palladium/arsenic‐mediated catalytic cycle for nitrile hydration was discovered thanks to previous studies on the solution chemistry of the anticancer compound arsenoplatin‐1 (AP‐1).
Visible‐Light‐Driven Method for the Selective Synthesis of Amides and N‐Acylureas from Carboxylic Acids and Thioureas
Authors: Zhong Pinyong , Yang Min , Liu Kunming , He Weimin , Liu Jin‐Biao
Published: August 2024

In this work, we developed a visible‐light‐driven method for the selective synthesis of amides and N‐acylureas from carboxylic acids and thioureas. This protocol was featured as avoidance of additional oxidants and transition metal catalysts, simple manipulations, low cost, broad substrate scope, and good functional group tolerance. As only oxygen serves as the oxidation reagent, this method provides a promising synthesis candidate for the formation of N‐aryl amides and N‐acylureas, including late‐stage functionalization of complex pharmaceutical molecules and biologically active molecules.
Facile Method to Obtain Functionalised η6‐Bound Arenes in Ru(II) and Os(II) Half‐Sandwich Complexes
Authors: Cardozo Claudia , Pizarro Ana M.
Published: August 2024

Half‐sandwich Ru(II)‐ and Os(II)‐arene complexes have great potential for catalytic and biological applications. The possibility of fine‐tuning their chemical reactivity by including modifications in the ligands around the metal adds to their many advantages. However, structural modifications at the η6‐bound arene have had significant synthetic limitations, particularly in the design of Os(II)‐tethered complexes. For the first time, we have employed a practical C(sp3)‐C(sp2) coupling to obtain 28 new Ru(II) and Os(II) η6‐arene half‐sandwich complexes with a wide variety of arene functionalities, including those that enable the formation of tether rings, such as quinoline, and coumarin. The introduction of novel functional groups at the arene in Ru(II)‐ and Os(II) half‐sandwich complexes can broaden the synthetic scope of this type of organometallic complexes, and help to take full advantage of their structural diversity, for example, in intracellular catalysis.
Chemical Membrane Reactors
Authors: Caro Jürgen
Published: August 2024

Chemical membrane reactors combine a chemical reaction with an in‐situ removal/import of products/educts through a permselective membrane. The corresponding reactors are named extractor‐type or distributor‐type membrane reactors. Three recent examples for boosting a chemical reaction in an extractor‐type membrane reactor with water‐selective zeolite membranes and three examples for distributor‐type membrane reactors with oxygen‐selective ceramic membranes will be discussed.
Two Step One‐Pot Synthesis of 7‐Azaindole Linked 1,2,3‐Triazole Hybrids: In‐Vitro and In‐Silico Antimicrobial Evaluation
Authors: Sharma Kanika , Lal Bajrang , Kumar Tittal Ram , Lal Kashmiri , Vats Lalit , Vikas D Ghule
Published: August 2024

Herein, we report design, synthesis and characterization of a new library of 7‐azaindole N‐ethyl linked 1,2,3‐triazoles containing ethylene as a spacer unit, and evaluation of all the synthesized compounds for their antimicrobial properties. Antibacterial potential was checked against two Gram positive (B. subtilis and S. aureus) and two Gram negative (E. coli and P. aeruginosa) bacterial strains while antifungal potential was assayed against two fungal strains (C. albicans and A. niger). All the tested compounds showed satisfactory antibacterial potency in comparison to reference drug ciprofloxacin with MIC values ranging from 0.0108 to 0.0432 μmol/mL. Interestingly, except two, all the target compounds showed better antifungal property as compared to the reference drug fluconazole with MIC values less than 0.0408 μmol/mL. One of the compounds exhibited two‐fold better antifungal potential in comparison to fluconazole. Furthermore, in‐silico ADMET and DFT studies reported drug likeness behavior and chemical reactivity parameters, respectively. The cytotoxicity results on substrate azide 3 and most potent 1,2,3‐triazoles (5 d and 5 l) were found to be non‐toxic.
Reduced order modelling of intracranial aneurysm flow using proper orthogonal decomposition and neural networks
Authors: MacRaild Michael , Sarrami‐Foroushani Ali , Lassila Toni , Frangi Alejandro F.
Published: August 2024

Reduced order modelling (ROMs) methods, such as proper orthogonal decomposition (POD), systematically reduce the dimensionality of high‐fidelity computational models and potentially achieve large gains in execution speed. Machine learning (ML) using neural networks has been used to overcome limitations of traditional ROM techniques when applied to nonlinear problems, which has led to the recent development of reduced order models augmented by machine learning (ML‐ROMs). However, the performance of ML‐ROMs is yet to be widely evaluated in realistic applications and questions remain regarding the optimal design of ML‐ROMs. In this study, we investigate the application of a non‐intrusive parametric ML‐ROM to a nonlinear, time‐dependent fluid dynamics problem in a complex 3D geometry. We construct the ML‐ROM using POD for dimensionality reduction and neural networks for interpolation of the ROM coefficients. We compare three different network designs in terms of approximation accuracy and performance. We test our ML‐ROM on a flow problem in intracranial aneurysms, where flow variability effects are important when evaluating rupture risk and simulating treatment outcomes. The best‐performing network design in our comparison used a two‐stage POD reduction, a technique rarely used in previous studies. The best‐performing ROM achieved mean test accuracies of 98.6% and 97.6% in the parent vessel and the aneurysm, respectively, while providing speed‐up factors of the order .
Clinical and Microbiological Characteristics of Febrile Neutropenia During Induction Chemotherapy in Adults With Acute Leukemia
Authors: Rajme‐López Sandra , Tello‐Mercado Andrea C. , Ortíz‐Brizuela Edgar , Martínez‐Guerra Bernardo A. , Tamez‐Torres Karla M. , Román‐Montes Carla M. , González‐Lara María F. , Ponce‐de‐León Alfredo
Published: August 2024

Background

Few studies regarding infectious causes of febrile neutropenia (FN) in Mexico are available.

Aims

We aimed to describe clinical and microbiological characteristics of FN episodes during induction chemotherapy in adults with acute leukemia.

Methods and Results

This retrospective cohort from a Mexican tertiary care center included adults with newly diagnosed acute leukemia between January 2014, and December 2018. Clinical and microbiological characteristics were summarized using descriptive statistics. Univariate analyses for associations between clinical characteristics and FN and/or death were made; logistic regression analysis was performed to assess relationships with FN. Kaplan–Meier survival estimates were modeled for antimicrobial prophylaxis and FN. Ninety‐five patients were included. Median age was 28 (IQR 20–43), 49 (52%) were males, and 74 (78%) developed FN (74/95). Among these, 98% had an identified source of infection (73/74) and 65% had >1. Common infections were urinary tract infection (24%), bacterial sinusitis (20%), and bacterial pneumonia (19%). Gram‐negatives were the most frequently isolated microorganisms (69%), followed by Gram‐positives (21%), and fungi (9%). Antimicrobial prophylaxis was inversely associated with FN (aOR = 0.07, CI 0.008–0.060, p = 0.02). Invasive fungal diseases were associated with 30‐day mortality (aOR = 9.46, 95% CI 1.66–54.05).

Conclusion

Infections caused 98% of the FN episodes. Gram‐negative bacteria are the most common pathogens.
A Bibliometric Analysis of Metabolic Reprogramming in the Tumor Microenvironment From 2003 to 2022
Authors: Xi Yupeng , Liu Rui , Zhang Xing , Guo Qiujun , Zhang Xiwen , Yang Zizhen , Zheng Honggang , Song Qingqiao , Hua Baojin
Published: August 2024

Background

Despite considerable progress in cancer immunotherapy, it is not available for many patients. Resistance to immune checkpoint blockers arises from the intricate interactions between cancer and its microenvironment. Metabolic reprogramming in tumor and immune cells in the tumor microenvironment (TME) influences anti‐tumor immune responses by remodeling the immune microenvironment. Metabolic reprogramming has emerged as an important hallmark of tumorigenesis. However, few studies have focused on the TME and metabolic reprogramming. Therefore, we aimed to explore the current research status and popular topics in TME‐related metabolic reprogramming over a 20 years using a bibliometric approach.

Methods

Studies focusing on metabolic reprogramming and TME were searched using the Web of Science Core Collection database. Bibliometric and visual analyses of the articles and reviews were performed using Bibliometrix, VOSviewer, and CiteSpace.

Results

In total, 4726 articles published between 2003 and 2022 were selected. The number of publications and citations has increased annually. Cooperation network analysis indicated that the United States holds the foremost position in metabolic reprogramming and TME research with the highest volume of publications and citations, thus exerting the greatest influence. Among these institutions, Fudan University displayed the highest level of productivity. Frontiers in Immunology showed the highest degree of productivity in this field. Ho Ping‐Chih made the most article contributions, and Pearce Edward J. was the most co‐cited author. Four clusters were obtained after a cluster analysis of the authors' keywords: TME, metabolic reprogramming, immunometabolism, and immunity. Immunometabolism, glycolysis, immune cells, and tumor‐associated macrophages are relatively recent keywords that have attracted increasing attention.

Conclusions

A comprehensive landscape of advancements in metabolic reprogramming and the TME was evaluated, which provided crucial information for scholars to further advance this promising field. Further research should explore new topics related to immunometabolism in the TME using a transdisciplinary approach.
Selective Chromogenic Chemosensors for Arsenite Anion: A Facile Approach to Analyzing Arsenite in Honey, Milk, and Water Samples
Authors: Nagaraj K. , Shetty A. Nityananda , Trivedi Darshak R.
Published: August 2024

In this study, two chemosensors, N5R1 and N5R2, based on 5‐(4‐nitrophenyl)‐2‐furaldehyde, with varying electron‐withdrawing groups, were synthesized and effectively employed for the colorimetric selective detection of arsenite anions in a DMSO/H2O solvent mixture (8 : 2, v/v). Chemosensors N5R1 and N5R2 exhibited a distinct color change upon binding with arsenite, accompanied by a spectral shift toward the near‐infrared region (Δλmax exceeding 200 nm). These chemosensors established stability between a pH range 6–12. Among them, N5R2 displayed the lowest detection limit of 17.63 ppb with a high binding constant of 2.6163×105 M−1 for arsenite. The binding mechanism involved initial hydrogen bonding between the NH binding site and the arsenite anion, followed by deprotonation and an intramolecular charge transfer (ICT) mechanism. The mechanism was confirmed through UV and 1H NMR titrations, cyclic voltammetric studies, and theoretical calculations. The interactions between the sensor and arsenite anions were further analyzed using global reactivity parameters (GRPs). Practical applications were demonstrated through the utilization of test strips and molecular logic gates. Real water samples, honey, and milk samples were successfully analyzed by both chemosensors for the sensing of arsenite.
Environmental determinants of bryophyte community change over time
Authors: Shershen Eric , Stehn Sarah E. , Budke Jessica M.
Published: August 2024

Environmental factors mediating community change over time have been well documented for vascular plants, but not for their non‐vascular relatives, bryophytes. Elevation is one variable that has been explored regarding bryophyte community change wherein as elevation increases, bryophyte communities increase in diversity and abundance, whereas diversity and abundance decline for vascular plant communities. This begs the question, how might other environmental variables such as slope and aspect influence bryophyte communities, and how might these variables drive community changes over time? Our study focused on bryophyte communities in high elevation, spruce‐fir zones in the Great Smoky Mountains National Park (GSMNP), located in the Southeastern United States to answer this question. Plots established in 2007 were revisited and reinventoried in 2020. Comparisons were drawn to determine whether changes in bryophyte coverage corresponded to canopy cover change and environmental factors including elevation, slope, and aspect. Diversity and abundance at the two timepoints were analyzed. Alpha diversity and turnover across orders of q were compared for different elevation zones. Bryophyte alpha diversity at q = 0 significantly declined over time in association with elevation, but at q = 2, changes in alpha diversity varied according to changes in gap fraction, a measure of canopy cover, and slope. Bryophyte coverage remained stable except in the highest elevation zone dominated by fir trees where there was a decline in coverage predicted by aspect. There were high rates of turnover across all elevation zones regardless of Hill number. In contrast with other studies which examine how environmental variables mediate community changes at q = 0, the species richness of a community, our study shows that the environmental drivers of bryophyte community change vary depending on how abundance is weighted.
An Ultrastretchable and Highly Conductive Hydrogel Electrolyte for All‐in‐One Flexible Supercapacitor With Extreme Tensile Resistance
Authors: Li Yichen , Wei Xuyan , Jiang Fan , Wang Yue , Xie Mingshu , Peng Jing , Yi Congwei , Li Jiuqiang , Zhai Maolin
Published: August 2024

Stretchability is a crucial property of flexible all‐in‐one supercapacitors. This work reports a novel hydrogel electrolyte, polyacrylamide‐divinylbenzene‐Li2SO4 (PAM‐DVB‐Li) synthesized by using a strategy of combining hydrophobic nodes and hydrophilic networks as well as a method of dispersing hydrophobic DVB crosslinker to acrylamide monomer/Li2SO4 aqueous solution by micelles and followed γ‐radiation induced polymerization and crosslinking. The resultant PAM‐DVB‐Li hydrogel electrolyte possesses excellent mechanical properties with 5627 ± 241% stretchability and high ionic conductivity of 53 ± 3 mS cm−1. By in situ polymerization of conducting polyaniline (PANI) on the PAM‐DVB‐Li hydrogel electrolyte, a novel all‐in‐one supercapacitor, PAM‐DVB‐Li/PANI, with highly integrated structure is prepared further. Benefiting from the excellent properties of hydrogel electrolyte and the all‐in‐one structure, the device exhibits a high specific capacitance of 469 mF cm−2 at 0.5 mA cm−2, good cyclic stability, safety, and deformation damage resistance. More importantly, the device demonstrates a superior tensile resistance (working normally under no more than 300% strain, capacitance stability in 1000 cycles of 1000% stretching and 10 cycles of 3000% stretching) far beyond that of other all‐in‐one supercapacitors. This work proposes a novel strategy to construct tensile‐resistant all‐in‐one flexible supercapacitors that can be used as an energy storage device for stretchable electronic devices.
New Mn Electrochemistry for Rechargeable Aqueous Batteries: Promising Directions Based on Preliminary Results
Authors: Lee Hyungjin , Nimkar Amey , Lee Hyeonjun , Shpigel Netanel , Sharon Daniel , Hong Seung‐Tae , Chae Munseok S.
Published: August 2024

Aqueous batteries with metal anodes exhibit robust anodic capacities, but their energy densities are low because of the limited potential stabilities of aqueous electrolyte solutions. Current metal options, such as Zn and Al, pose a dilemma: Zn lacks a sufficiently low redox potential, whereas Al tends to be strongly oxidized in aqueous environments. Our investigation introduces a novel rechargeable aqueous battery system based on Mn as the anode. We examine the effects of anions, electrolyte concentration, and diverse cathode chemistries. Notably, the ClO4‐based electrolyte solution exhibits improved deposition and dissolution efficiencies. Although stainless steel (SS 316 L) and Ni are stable current collectors for cathodes, they display limitations as anodes. However, using Ti as the anode resulted in increased Mn deposition and dissolution efficiencies. Moreover, we evaluate this system using various cathode materials, including Mn‐intercalation‐based inorganic (Ag0.33V2O5) and organic (perylenetetracarboxylic dianhydride) cathodes and an anion‐intercalation‐chemistry (coronene)‐based cathode. These configurations yield markedly higher output potentials compared to those of Zn metal batteries, highlighting the potential for an augmented energy density when using an Mn anode. This study outlines a systematic approach for use in optimizing metal anodes in Mn metal batteries, unlocking novel prospects for Mn‐based batteries with diverse cathode chemistries.
The Gauche‐Effect in 1,2‐Bis(arylsulfonate)ethanes
Authors: Sugiura Ken‐ichi , Nagano Kota , Hirabayashi Kazunori , Nishinaga Tohru , Shimizu Toshio
Published: August 2024

With an aim of obtaining a fundamental understanding of C−C bond conformation theory, the molecular structure of an ethane with electron‐withdrawing groups, 1,2‐bis(4‐methoxybenzene‐sulfonate)ethane, was elucidated. According to the general conformation rule for alkanes, which states that molecules adopt a stabilized structure to avoid steric repulsion, ethanes typically adopt anti‐conformation. However, the title compound exhibited gauche‐conformation, as revealed by a single crystal diffraction study. Theoretical studies also support this behavior. Natural Bond Orbital (NBO) analysis suggests that the orbital interaction between the σ*CO orbital, attributable to the sulfonate groups, and the adjacent σCH orbital stabilizes the gauche‐conformation. The authors conclude that the sulfonate group acts as a gauche‐effect synthon, which is widely applicable in organic chemistry.
Electrochemical Oxidation and Determination of 3‐Methyladenine at Glassy Carbon Electrode
Authors: Oliveira José Eudes S. , Araújo Alex P. , Neto José Gouveia S. , de Almeida João Paulo B. , Souza Gil Eric , dos Santos Vagner B. , Oliveira Severino Carlos B.
Published: August 2024

The electrooxidation of 3‐methyladenine (3‐mAde) in aqueous electrolytes on the glassy carbon electrode (GCE) was investigated by voltammetric techniques and electrochemical impedance spectroscopy (EIS). Different experimental factors were explored, such as the influence of concentration, composition and pH of the medium, mass transport, adsorption of products on GCE and the presence of possible interferers on the oxidation of 3‐mAde. The electrochemical data demonstrated that the methyl group is not electroactive, but strongly influences the oxidation mechanism of 3‐mAde. The anodic behaviour of 3‐mAde occurred from mass transport by diffusion, in a single irreversible pH‐dependent step, in an electrode reaction with the removal of one electron and one proton. By cyclic voltammetry the diffusion coefficient of 3‐mAde was assessed in physiological neutral pH (D3‐mAde=1.57×10−5 cm2 s−1). In comparison to adenine, the oxidation of 3‐mAde occurred at more positive potential values (~200 mV), thus allowing the simultaneous voltammetric determination of both bases. A new differential pulse voltammetric method for determination of 3‐mAde in acetate buffer (pH=4.5) and phosphate buffer (pH=7.0) was also proposed. Recovery experiments were performed and additions of 3‐mAde with known concentrations were made in samples prepared from mixtures of free DNA bases and the 7‐mGua adduct in acetate buffer (pH=4.5). The results were quite satisfactory (96.4 – 101.3% recovery), indicating excellent precision and accuracy, as well as advantages such as simplicity, speed and cost of the proposed method.
A review of challenges with using the natural gas system for hydrogen
Authors: Martin Paul , Ocko Ilissa B. , Esquivel‐Elizondo Sofia , Kupers Roland , Cebon David , Baxter Tom , Hamburg Steven P.
Published: August 2024

Hydrogen, as an energy carrier, is attractive to many stakeholders based on the assumption that the extensive global network of natural gas infrastructure can be repurposed to transport hydrogen as part of a zero‐carbon energy future. Therefore, utility companies and governments are rapidly advancing efforts to pilot blending low‐carbon hydrogen into existing natural gas systems, many with the goal of eventually shifting to pure hydrogen. However, hydrogen has fundamentally different physical and chemical properties to natural gas, with major consequences for safety, energy supply, climate, and cost. We evaluate the suitability of using existing natural gas infrastructure for distribution of hydrogen. We summarize differences between hydrogen and natural gas, assess the latest science and engineering of each component of the natural gas value chain for hydrogen distribution, and discuss proposed solutions for building an effective hydrogen value chain. We find that every value chain component is challenged by reuse. Hydrogen blending can circumvent many challenges but offers only a small reduction in greenhouse gas emissions due to hydrogen's low volumetric energy density. Furthermore, a transition to pure hydrogen is not possible without significant retrofits and replacements. Even if technical and economic barriers are overcome, serious safety and environmental risks remain.
AutoESD: An Automated System for Detecting Nonauthentic Texts for High‐Stakes Writing Tests
Authors: Choi Ikkyu , Hao Jiangang , Li Chen , Fauss Michael , Novák Jakub
Published: August 2024

A frequently encountered security issue in writing tests is nonauthentic text submission: Test takers submit texts that are not their own but rather are copies of texts prepared by someone else. In this report, we propose AutoESD, a human‐in‐the‐loop and automated system to detect nonauthentic texts for a large‐scale writing tests, and report its performance on an operational data set. The AutoESD system utilizes multiple automated text similarity measures to identify suspect texts and provides an analytics‐enhanced web application to help human experts review the identified texts. To evaluate the performance of AutoESD, we obtained its similarity measures on TOEFL iBT® test writing responses collected from multiple remote administrations and examined their distributions. The results were highly encouraging in that the distributional characteristics of AutoESD similarity measures were effective in identifying suspect texts and the measures could be computed quickly without affecting the operational score turnaround timeline.