bluuebunny/crossref_metadata_2025 huggingface dataset:
Theoretical and Experimental Aspects of Electrocatalysts for Oxygen Evolution Reaction
Authors: Zhu Shifan , Song Lili , Xu Zhiheng , Chen Feida , Tao Haijun , Tang Xiaobin , Wang Yuqiao
Published: November 2023

Scientists are increasingly paying attention to using theoretical design as a guide combined with modern in‐situ characterization techniques to develop catalysts with high activity, low cost, and long‐term life. The review discusses the progress of catalyst theoretical design and corresponding experiments based on three typical oxygen evolution catalytic mechanisms, including the adsorbate evolution, lattice oxygen‐mediated, and unconventional bifunctional mechanisms. This work briefly describes the commonly used tools and descriptors in theory as well as the electrochemical techniques and characterizations in experiments. Our purpose is to sort out the ways to closely integrate the theoretical method and experimental verification from the perspective of reaction mechanism, and to provide some experience reference for the future development of theoretical tools and experimental technologies.
Generation of Molecular Counterfactuals for Explainable Machine Learning Based on Core‐Substituent Recombination
Authors: Lamens Alec , Bajorath Jürgen
Published: November 2023

The use of black box machine learning models whose decisions cannot be understood limits the acceptance of predictions in interdisciplinary research and camouflages artificial learning characteristics leading to predictions for other than anticipated reasons. Consequently, there is increasing interest in explainable artificial intelligence to rationalize predictions and uncover potential pitfalls. Among others, relevant approaches include feature attribution methods to identify molecular structures determining predictions and counterfactuals (CFs) or contrastive explanations. CFs are defined as variants of test instances with minimal modifications leading to opposing predictions. In medicinal chemistry, CFs have thus far only been little investigated although they are particularly intuitive from a chemical perspective. We introduce a new methodology for the systematic generation of CFs that is centered on well‐defined structural analogues of test compounds. The approach is transparent, computationally straightforward, and shown to provide a wealth of CFs for test sets. The method is made freely available.
Design of Dual EP2/EP4 Antagonists through Scaffold Merging of Selective Inhibitors
Authors: Corminboeuf Olivier , Diethelm Stefan , Zumbrunn Cornelia , Lyothier Isabelle , Niggli Nadja , Gnerre Carmela , Jeay Sébastien , Lehembre François , Boss Christoph
Published: November 2023

Prostaglandin E2 (PGE2) plays a key role in various stages of cancer. PGE2 signals through the EP2 and the EP4 receptors, promoting tumorigenesis, metastasis, and/or immune suppression. Dual inhibition of both the EP2 and the EP4 receptors has the potential to counteract the effect of PGE2 and to result in antitumor efficacy. We herein disclose for the first time the structure of dual EP2/EP4 antagonists. By merging the scaffolds of EP2 selective and EP4 selective inhibitors, we generated a new chemical series of compounds blocking both receptors with comparable potency. In vitro and in vivo profiling suggests that the newly identified compounds are promising lead structures for further development into dual EP2/EP4 antagonists for use in cancer therapy.
Characteristics of clinical trials of new oncology drugs approved in China
Authors: Yang Jing , Yang Ji , Hu Yuan‐Jia
Published: November 2023

Background

Since reforms were introduced to incentivize drug innovation in 2015, the Chinese pharmaceutical market has experienced unprecedented prosperity, with more new drugs than ever before, especially anticancer treatments. In 2021, Chinese regulatory agencies issued the new guideline for clinical research and development of antitumor drugs, triggering a series of responses on the drug market. Limited research has outlined the nature of the original new drugs in China to understand the dynamic response of the market.

Methods

The objective of this article was to map the clinical development of approved new oncology drugs in China from 2015 to 2021 and differed from previous studies by focusing on original new drugs, using the United States as a benchmark, and elaborating the endogenous features of clinical trials.

Results

Clinical trials conducted in China have risen to a level similar to that of the United States in many aspects of trial design, but there is still distance between the implementation and operational details of clinical trials. In the meantime, China has made significant breakthroughs in drug approval. Greater than 60% of novel anticancer drugs in China received accelerated approved for their first listing. Approximately 90% of the pivotal clinical trials supporting initial drug approval used surrogate measures as end points, and one half were nonrandomized or did not have a control group. However, duplicate development without evidence of a clinical advantage compared with current therapies was widely observed.

Conclusions

By presenting a multidimensional landscape of clinical trials and approvals in the real world, this review allows interested researchers, developers, and even regulators to understand what has been done and what should be done next in anticancer drug development in China.
Puzzling Structure of the Key Intermediates in Gold(I)‐catalyzed Cyclization Reactions of Enynes and Allenenes
Authors: García‐Padilla Eduardo , Escofet Imma , Maseras Feliu , Echavarren Antonio M.
Published: November 2023

We identify the dominant structures of the intermediates of gold(I)‐catalyzed cyclizations of 1,5‐enynes and 1,5‐allenenes through computational analysis as gold(I) cyclopropylcarbenes, endocyclic vinylgold complexes and previously unreported non‐classical carbocationic minima. In contrast to 1,6‐enynes, the exocyclic carbocations are found to be less stable. Cyclopropylcarbene structures are consistently favoured as the most stable intermediates for all studied substitution patterns. We validate the computational methods used by using DLPNO‐CCSD(T) energies as a benchmark, indicating that the B3LYP‐D3 and M06‐D3 functionals are most accurate for energy determination, while NPA charges are mostly insensitive to functional. The evolution of a 1,6‐enyne in a single‐cleavage or double‐cleavage rearrangement is attributed to the barrierless evolution of a common cyclopropyl–gold(I) carbocation non‐stationary geometry. Our findings provide insights into reaction pathways and substrate dependence of the cycloisomerization processes.
Mechanistic Insight into how β‐Ketoacyl ACP Synthase I (KasA) Recognizes the Fatty Acid Chain Length of its Substrate
Authors: Lee Wook
Published: November 2023

β‐ketoacyl ACP synthase I (KasA) has been considered as a promising drug target against Tuberculosis because it is known to play a pivotal role in the survival of Mycobacterium Tuberculosis, a causative agent of Tuberculosis. KasA catalyzes the reaction elongating only the acyl chain that is 16 carbon atoms in length or longer, but the molecular details of how KasA selectively recognizes only the substrate longer than a certain length still remain unknown. In the present study, this challenging subject is addressed, and to this end, molecular dynamics (MD) simulations and free energy calculations for actual substrate binding process are carried out. The results illustrate that the substrate specificity of KasA is highly linked to its cooperativity and this cooperativity is realized through the activation of catalytic residues. Through these results, the mechanistic details of how KasA can be selectively activated only by the substrate with a proper length are suggested.
The Origin of First‐in‐Class Drugs: Innovation Versus Clinical Benefit
Authors: Osipenko Leeza , Potey Philippe , Perez Bernardo , Angelov Filip , Parvanova Iva , Ul‐Hasan Saba , Mossialos Elias
Published: November 2023

First‐in‐class (FIC) designation became a hallmark of innovation, however, even at the marketing authorization stage, little is known about the clinical benefits these products deliver. We identified the provenance of the FIC drugs that entered the French market from 2008 to 2018 and matched these medicines to the clinical benefit grading by Haute Autorité de Santé (HAS) and Prescrire. Analyses were performed using descriptive statistics to present our findings by drug origin and therapeutic area and to establish the degree of concordance between HAS and Prescrire. Of the 135 FIC drugs identified, 71.1% (n = 96) originated from the industry, 16.3% (n = 22) from academia, and 12.6% (n = 17) from joint partnerships. Three therapeutic areas accounted for most FIC medications: antineoplastic (25.9%, N = 35), anti‐infective (14.1%, N = 19), and metabolic (11.1%, N = 15) agents. HAS and Prescrire agreed on 60.74% of clinical benefit gradings. According to HAS, only 5% of all FIC drugs had substantial added benefit, and only 3%, according to Prescrire. HAS and Prescrire graded 45.9% and 68.2%, respectively, of FIC drugs as no clinical benefit and 48.9% and 28.9%, respectively, as some clinical benefit. FIC‐designated drugs are primarily of industry (> 70%) rather than academic origin. We found that 55% of FIC medicines that entered the French market over the 10‐year period deliver no additional clinical benefit. Whereas FIC medicines may represent important scientific advancements in drug development, in > 50% of cases, the new mode of action does not translate into additional clinical benefits for patients.
Complementary Tumor Diagnosis by Single Cell–Based Cytogenetics Using Multi‐marker Fluorescence In Situ Hybridization (mFISH)
Authors: Brockhoff Gero
Published: November 2023

Multi‐color (or multi‐marker) fluorescence in situ hybridization (mFISH) is a well‐established, valuable, complementary tool for prenatal and pathological (tumor) diagnosis. A variety of chromosomal abnormalities, such as partial or total chromosomal gains, losses, inversions, or translocations, which are considered to cause genetic syndromes, can relatively easily be detected on a cell‐by‐cell basis. Individual cells either in suspension (e.g., in the form of a cytological specimen derived from body fluids) or within a tissue (e.g., a solid tumor specimen or biopsy) can be quantitatively evaluated with respect to the chromosomal hybridization markers of interest (e.g., a gene or centromeric region) and with due consideration of cellular heterogeneity. FISH is helpful or even essential for the (sub‐)classification, stratification, and unambiguous diagnosis of a number of malignant diseases and contributes to treatment decision in many cases. Here, the diagnostic power and limitations of typical FISH and mFISH approaches (except chromosome painting and RNA hybridization) are discussed, with special emphasis on tumor and single‐cell diagnostics. Well‐established and novel FISH protocols, the latter addressed to accelerate and flexibilize the preparation and hybridization of formalin‐fixed and paraffin‐embedded tissues, are provided. Moreover, guidelines and molecular aspects important for data interpretation are discussed. Finally, sophisticated multiplexed approaches and those that analyze very rare single‐cell events, which are not yet implemented in diagnostic procedures, will be touched upon. © 2023 The Authors. Current Protocols published by Wiley Periodicals LLC.

This article was corrected on 21 December 2023. See the end of the full text for details.

Basic Protocol 1: (m)FISH applied to formaldehyde‐fixed paraffin‐embedded tissues

Basic Protocol 2: (m)FISH applied to cytological specimens
Asynchrony is more important than genetic distance in driving yield stability in wheat variety mixtures
Authors: Stefan Laura , Fossati Dario , Camp Karl‐Heinz , Pellet Didier , Foiada Flavio , Levy Lilia
Published: November 2023

In the face of climate change, improving yield stability is critical for food production systems. Increasing diversity in agricultural systems can be a way to stabilize yield across time and/or space. This can be done with mixtures of varieties, which represent a practical way to introduce diversity at the genotype level in agricultural fields. However, in Switzerland, wheat variety mixtures are still rarely used, due to a lack of understanding of the processes driving yield benefits and, consequently, no clear rules as to which varieties to combine. In this study, we used results from a Swiss wheat variety mixture trial to investigate the drivers of mixture productivity and stability. We hypothesized that mixtures composed of more different varieties—in terms of genetic distance but also of morphological, agronomic, or synchronicity aspects—would be more productive and/or stable. We did not find any effects of genetic distance on mixture productivity or stability, but we did observe an increase in mixture stability with reduced synchrony of the components, that is, when the components reacted differently to environmental conditions. This result was only significant in the first year of the trial, which was less productive due to more stressful conditions. This study shows that when combining asynchronous varieties, wheat variety mixtures have the potential to buffer possible yield losses due to external stressors during suboptimal years. While more research is needed to confirm this result, variety mixtures nonetheless represent a promising solution to sustainably increase the stability of wheat production in Switzerland.
Can external and internal corporate social responsibility contribute to green customer behaviour? The mediating role of green trust in hotels
Authors: Jaaron Ayham A. M. , Javaid Mudaser , Garcia R. L. Fernando
Published: November 2023

To date, hospitality literature has mainly used an aggregated measure of corporate social responsibility (CSR) to assess hotels' green trust (GT) and green customer behaviour (GCB). The differential impact of internal and external CSR on GT and GCB is crucial as this may lead to different levels of impacts on hotels' environmental performance. This study investigates how internal and external CSR impact customers' GT and GCB. It also investigates how GT mediates the relationship between internal and external CSR and GCB. Using survey data from 304 customers from eight green hotels in Manila and employing the PLS‐SEM technique for analysis, the results show that internal and external CSR positively impact GT and GCB. Moreover, GT mediates the relationship between internal CSR and GCB, but not between external CSR and GCB. This study extends stakeholder theory and the theory of planned behaviour by providing novel insights into how customers' GT and GCB may differ in relation to internal and external dimensions of CSR.
A Comprehensive Review on Modification of Titanium Dioxide‐Based Catalysts in Advanced Oxidation Processes for Water Treatment
Authors: Tanos Fida , Razzouk Antonio , Lesage Geoffroy , Cretin Marc , Bechelany Mikhael
Published: November 2023

It has become necessary to develop effective strategies to prevent and reduce water pollution as a result of the increase in dangerous pollutants in water reservoirs. Consequently, there is a need to design new catalyst materials to promote the efficiency of advanced oxidation processes (AOPs) in the field of wastewater treatment plant to ensure the mineralization of trace organic contaminants. A notable approach gaining attention involves the coupling of sulfate radicals‐based AOPs to photocatalysis or electrocatalysis processes, aiming to achieve the complete removal of refractory contaminants into water and carbon dioxide. Titanium dioxide as metal oxide has received great attention for its catalytic application in water purification. TiO2catalysts offer a multitude of advantages in AOPs. They are characterized by their high photocatalytic activity under both ultraviolet and visible light, making them environmentally friendly due to the absence of toxic byproducts during oxidation. Their versatility is remarkable, finding utility in various AOPs, from photocatalysis to photo‐Fenton processes. TiO2′s durability ensures long‐lasting catalytic activity, which is crucial for continuous treatment processes, and their cost‐effectiveness is particularly advantageous. Furthermore, their chemical stability allows it to withstand varying pH conditions. However, the large band gap energy and low electrical conductivity hinder the catalytic reaction effectiveness. This review aims to examine various approaches to enhance the catalytic performance of titanium dioxide, with the objective of enabling more efficient water purification methods.
Magnetic tile fault detection of high‐voltage electric machines: A multiview feature selection method via consistent soft label
Authors: Chen Junhang , Yang Zunyuan , Liu Mingyang , Li Daoyuan
Published: November 2023

Image‐based scheme has attracted wide attention in the fault detection of high‐voltage permanent magnet motors, but it often suffers from the shooting conditions. Multiview feature selection allows multisource information to be fused, which can improve the accuracy and robustness of image detection. Therefore, we propose multiview unsupervised consistency via soft‐label feature selection (MUCSFS). This method constructs consistent pseudo labels through soft labels from clustering affinity of each view sample and builds the model by integrating selection constraints into the graph model. This model filters the fault data set to obtain the feature subset, which is used for clustering. We verify the method's effectiveness by simulating multiview data. The fault clustering experiment on the high‐voltage motors' magnetic tile fault data set confirm that our method can effectively cluster the fault categories.
Crosstalk between alternative splicing and inflammatory bowel disease: Basic mechanisms, biotechnological progresses and future perspectives
Authors: Zou Chentao , Zan Xinquan , Jia Zhenyu , Zheng Lu , Gu Yijie , Liu Fei , Han Ye , Xu Chunfang , Wu Airong , Zhi Qiaoming
Published: November 2023

Background

Alternative splicing (AS) is an omnipresent regulatory mechanism of gene expression that enables the generation of diverse splice isoforms from a single gene. Recently, AS events have gained considerable momentum in the pathogenesis of inflammatory bowel disease (IBD).

Methods

Our review has summarized the complex process of RNA splicing, and firstly highlighted the potential involved molecules that target aberrant splicing events in IBD. The quantitative transcriptome analyses such as microarrays, next‐generation sequencing (NGS) for AS events in IBD have been also discussed.

Results

Available evidence suggests that some abnormal splicing RNAs can lead to multiple intestinal disorders during the onset of IBD as well as the progression to colitis‐associated cancer (CAC), including gut microbiota perturbations, intestinal barrier dysfunctions, innate/adaptive immune dysregulations, pro‐fibrosis activation and some other risk factors. Moreover, current data show that the advanced technologies, including microarrays and NGS, have been pioneeringly employed to screen the AS candidates and elucidate the potential regulatory mechanisms of IBD. Besides, other biotechnological progresses such as the applications of third‐generation sequencing (TGS), single‐cell RNA sequencing (scRNA‐seq) and spatial transcriptomics (ST), will be desired with great expectations.

Conclusions

To our knowledge, the current review is the first one to evaluate the potential regulatory mechanisms of AS events in IBD. The expanding list of aberrantly spliced genes in IBD along with the developed technologies provide us new clues to how IBD develops, and how these important AS events can be explored for future treatment.
Binomial distribution based grey wolf optimization algorithm for channel estimation in wireless communication system
Authors: Selvaraj Dhanasekaran , Shanmugam Ramalingam , Thangarajan Thamaraimanalan
Published: November 2023

Several input high‐data‐rate transmissions over broadband wireless channels are possible using multiple input multiple output (MIMO) systems paired with orthogonal frequency division multiplexing (OFDM) technology. Channel estimation is an essential technique and a necessary component of MIMO‐OFDM systems. However, the noise will be there in MIMO‐OFDM due to the environment. As a result, the wireless system performs degrades in terms of bit error rate (BER). The suggested method offers a better pilot pattern strategy for MIMO‐OFDM and an efficient power allocation to address this issue. The binomial distribution‐based grey wolf optimization (BDGWO) algorithm is proposed to identify the optimal pilot patterns. The power is then adaptively distributed to each transmit antenna to increase the spectral efficiency and maximum channel capacity through an adaptive neuro‐fuzzy inference system with a sigmoid membership function (SMFANFIS). The best pilot patterns in PDGSIP (pilot design with generalized shift invariant property) were determined using the BDGWO algorithm based on the binomial distribution. According to the simulation results, the proposed BDGWO established pilot design with generalized shift invariant property (BDGWO‐DGSIP) achieves higher performance compared other existing approaches such as PDGSIP, TPDGSIP, and LS in terms of NMSE, BER, and SER. Compared to the PDGSIP technique, the proposed PDGSIP‐BDGWO system minimizes NMSE at 10%, BER at about 12%, and SER at 15%.
Veni, vidi, vici? Future spread and ecological impacts of a rapidly expanding invasive predator population
Authors: Nelsen David R. , Corbit Aaron G. , Chuang Angela , Deitsch John F. , Sitvarin Michael I. , Coyle David R.
Published: November 2023

Economic and ecological consequences of invasive species make biological invasions an influential driver of global change. Monitoring the spread and impacts of non‐native species is essential, but often difficult, especially during the initial stages of invasion. The Jorō spider, Trichonephila clavata (L. Koch, 1878, Araneae: Nephilidae), is a large‐bodied orb weaver native to Asia, likely introduced to northern Georgia, U.S. around 2010. We investigated the nascent invasion of T. clavata by constructing species distribution models (SDMs) from crowd‐sourced data to compare the climate T. clavata experiences in its native range to its introduced range. We found evidence that the climate of T. clavata's native range differs significantly from its introduced range. Species distribution models trained with observations from its native range predict that the most suitable habitats in North America occur north of its current introduced range. Consistent with SDM predictions, T. clavata appears to be spreading faster to the north than to the south. Lastly, we conducted surveys to investigate potential ecological impacts of T. clavata on the diversity of native orb weaving spiders. Importantly, Trichonephila clavata was the most common and abundant species observed in the survey, and was numerically dominant at half of the sites it was present in. Our models also suggest that there is lower native orb weaver species richness and diversity closer to where T. clavata was initially found and where it has been established the longest, though human population density complicates this finding. This early study is the first to forecast how widely this spider may spread in its introduced range and explore its potential ecological impacts. Our results add evidence that T. clavata is an invasive species and deserves much more ecological scrutiny.
Density‐dependent within‐patch movement behavior of two competing species
Authors: Cronin James T. , Goddard Jerome , Krivchenia Aaron , Shivaji Ratnasingham
Published: November 2023

Movement behavior is central to understanding species distributions, population dynamics and coexistence with other species. Although the relationship between conspecific density and emigration has been well studied, little attention has been paid to how interspecific competitor density affects another species' movement behavior. We conducted releases of two species of competing Tribolium flour beetles at different densities, alone and together in homogeneous microcosms, and tested whether their recaptures‐with‐distance were well described by a random‐diffusion model. We also determined whether mean displacement distances varied with the release density of conspecific and heterospecific beetles. A diffusion model provided a good fit to the redistribution of T. castaneum and T. confusum at all release densities, explaining an average of >60% of the variation in recaptures. For both species, mean displacement (directly proportional to the diffusion rate) exhibited a humped‐shaped relationship with conspecific density. Finally, we found that both species of beetle impacted the within‐patch movement rates of the other species, but the effect depended on density. For T. castaneum in the highest density treatment, the addition of equal numbers of T. castaneum or T. confusum had the same effect, with mean displacements reduced by approximately one half. The same result occurred for T. confusum released at an intermediate density. In both cases, it was total beetle abundance, not species identity that mattered to mean displacement. We suggest that displacement or diffusion rates that exhibit a nonlinear relationship with density or depend on the presence or abundance of interacting species should be considered when attempting to predict the spatial spread of populations or scaling up to heterogeneous landscapes.
Accelerometer vs. other activity measures in heart failure with preserved ejection fraction: the VITALITY‐HFpEF trial
Authors: Butler Javed , Khan Muhammad Shahzeb , Gasior Tomasz , Erickson Tyler R. , Vlajnic Vanja , Kramer Frank , Blaustein Robert O. , Goldsbury David , Roessig Lothar , Lam Carolyn S.P. , Anstrom Kevin J. , Armstrong Paul W. ,   for the VITALITY Study Group
Published: November 2023

Aims

The relationship between accelerometry data and changes in Kansas City Cardiomyopathy Questionnaire‐Physical Limitation Score (KCCQ‐PLS) or 6 min walk test (6MWT) is not well understood.

Methods and results

VITALITY‐HFpEF accelerometry substudy (n = 69) data were assessed at baseline and 24 weeks. Ordinal logistic regression models were used to assess the association between accelerometry activity and deterioration, improved, or unchanged KCCQ‐PLS (≥8.33 and ≤ −4.17 points) and 6MWT (≥32 vs. ≤ −32 m). KCCQ‐PLS score deteriorated in 16 patients, improved in 34, and was unchanged in 19. 6MWT deteriorated in 8 patients, improved in 21, and was unchanged in 19. Mean accelerometer wear was 21.4 (±2.1) h/day. Changes in hours active from baseline to 24 weeks were not significantly different among patients who exhibited deterioration, improvement, or no change in KCCQ‐PLS [odds ratio (OR) 0.91, 95% confidence interval (CI) 0.71–1.18; P = 0.48] or 6MWT (OR 1.21, 95% CI 0.91–1.60; P = 0.18). Similar lack of association was observed for other accelerometry metrics and change in KCCQ and 6MWT. These findings were unaffected when KCCQ and 6MWT were examined as continuous variables.

Conclusions

Accelerometer‐based activity measures did not correlate with subjective or objective standard measures of health status and functional capacity in heart failure with preserved ejection fraction. Further investigation of their relationships to clinical outcomes is required.
Tissue niches and immunopathology through the lens of spatial tissue profiling techniques
Authors: Pascual‐Reguant Anna , Kroh Sandy , Hauser Anja E.
Published: November 2023

Spatial organization plays a fundamental role in biology, influencing the function of biological structures at various levels. The immune system, in particular, relies on the orchestrated interactions of immune cells with their microenvironment to mount protective or pathogenic immune responses. The COVID‐19 pandemic has underscored the significance of studying immunity within target organs to understand disease progression and severity. To achieve this, multiplex histology and spatial transcriptomics have proven indispensable in providing a spatial context to protein and gene expression patterns. By combining these techniques, researchers gain a more comprehensive understanding of the complex interactions at the cellular and molecular level in distinct tissue niches, key functional units modulating health and disease. In this review, we discuss recent advances in spatial tissue profiling techniques, highlighting their advantages over traditional histopathology studies. The insights gained from these approaches have the potential to revolutionize the diagnosis and treatment of various diseases including cancer, autoimmune disorders, and infectious diseases. However, we also acknowledge their challenges and limitations. Despite these, spatial tissue profiling offers promising opportunities to improve our understanding of how tissue niches direct regional immunity, and their relevance in tissue immunopathology, as a basis for novel therapeutic strategies and personalized medicine.
Synthesis of the Altertoxin I Framework
Authors: Gutsche Maximilian , Pfaff Dominik , Podlech Joachim
Published: November 2023

Routes to the framework of perylenequinone‐derived mycotoxins of the biphenyl type are described. 1,2,11,12‐Tetrahydroperylenequinone is most suitably prepared in seven steps starting with 3‐hydroxyacetophenone. Key steps are an Ullmann coupling, pinacol‐type cyclization, bromination, enolate reaction, and intramolecular Friedel‐Crafts cyclization. A second approach starting with 1,5‐dihydroxynaphthalene yields the respective decarbonylated core. Key steps of this 5‐step sequence are again an Ullmann coupling and a McMurry olefination. The cleavage of the preferentially utilized hexyl protecting group could be achieved with boron bromide.
Fabrication of ZnS/g‐C3N4/Gypsum Plaster Nanocomposite Toward Refining Electromagnetic Pollution and Saving Energy
Authors: Peymanfar Reza , Mousivand Parisa , Mirkhan Ali
Published: November 2023

Global concerns have been excited by burgeoning electromagnetic pollution and climate change. Paying attention to building materials is one of the best ways to refine electromagnetic pollution and save energy. Herein, a practical nanocomposite has been introduced that not only absorbs microwaves, but also plays a significant role in energy‐saving. Interestingly, the approach related to the selection of a simple experimental procedure, cost‐effective substrates, and building matrix develops the practical applications of the eventual product. Initially, graphite‐like carbon nitride (g‐C3N4) nanosheets are tailored using a conventional sintering route, and then the prepared nanosheets are ornamented by zinc sulfide (ZnS) nanoparticles through a facile hydrothermal scenario. Remarkably, the microwave and optical features of the tailored ZnS/g‐C3N4 nanocomposite are modulated by regulating the mass fraction of ZnS into 2D structures. Interestingly, a novel defecting agent is used to boost the dielectric characteristics of g‐C3N4 through an innovative complementary hydrothermal and combustion scenario. Eventually, the architected structures are blended with gypsum plaster to evaluate energy‐saving and microwave‐absorbing performance. The nanocomposites fabricated by ZnS/defected g‐C3N4/gypsum plaster as building materials have significant microwave‐absorbing and infrared reflection capacity. The presented research opens a new vista for simultaneous development of advanced functional materials for energy‐saving and microwave absorption.
Morphology Evolution of NiFe Layered Double‐Hydroxide Nanoflower Clusters from Nanosheets: Controllable Structure–Performance Relation for Green Energy Storage
Authors: Li Yanxia , He Geping , HuangFu Huijun , Mi Yuanmei , Zhang Huimin , Zheng Donghao , Wu Minye , Yuan Hudie
Published: November 2023

NiFe‐layered double hydroxide (NiFe‐LDH) as electrode materials for supercapacitors are successfully prepared by green and one‐step hydrothermal method without template. The controllable structure–performance relation of NiFe‐LDH nanoflower clusters (NCs) for green energy storage is realized by regulating reaction time. The morphology evolution of NiFe‐LDH is elucidated. NiFe‐LDH‐24 h offers a unique NC structure and has specific capacitance of 635.8 F g−1 at 1 A g−1, which is larger than one of the reported pure NiFe‐LDHs so far. The improved electrochemical performance of NiFe‐LDH‐24 h NCs is due to its unique structure and synergistic effect between components that cause the larger specific surface area and more electroactive sites for Faradic reaction. The reaction kinetics reveals the electrochemical energy storage mechanism of the NiFe‐LDH‐24 h NCs. The energy storage is contributed by diffusion and surface capacitance. The electrochemical performance of NiFe‐LDH‐24 h NCs is further modified for the first time by doping F, and the specific capacitance of F‐doped NiFe‐LDH‐24 h NCs (1942 F g−1) is increased by 3 times higher than that of NiFe‐LDH‐24 h NCs. This work provides a more solid theoretical basis for green energy storage through morphology control and doping modification strategies.
Stress Analysis of Graphite Anode under Various Binder Conditions in a Multiparticle Model through Multiscale Simulation and Experimental Verification
Authors: Park Jae Hyun , Choi Jong Eun , Kim Sung Yeol
Published: November 2023

Quantifying and analyzing the stress of the battery system at different levels are important for ensuring battery stability and performance. Herein, a three‐dimensional multiparticle model to evaluate the stress generated within the active material particles of battery due to the particle–particle and particle–binder interactions is developed. Variations in binder conditions, such as binder distribution, thickness, and radius, as well as Young's modulus, are introduced to investigate their effects on the mechanical stress of graphite particles in the battery. Herein, it is demonstrated that larger binder distributions, lower thicknesses, and smaller Young's moduli and radii reduce the maximum particle stress of graphite. Moreover, smaller binder distributions and Young's moduli along with larger thicknesses and radii reduce the maximum and average binder stress values. The interfaces between the particle–particle and particle–current collector are the typical maximum stress locations. The average stress data obtained are applied at the electrode level for comparison with the experimental stress value. The experimental and the model average stresses are comparable, indicating the credibility of our model. These findings have considerable implications for minimizing the mechanical stress and probability of electrode fracture in the battery electrode operation and fabrication processes.
Bio‐based laminated truss structures with bolted steel connections: Experiment, modeling, and model‐updating
Authors: Shi Da , Xu Yongjia , Demartino Cristoforo , Xiao Yan , Spencer Billie F.
Published: November 2023

Bio‐based laminated structures offer a timely solution to meet the pressing demand for resource‐efficient and environmentally responsible construction practices in civil engineering. Bolted connections are commonly used in truss joints and significantly impact their global mechanical behaviors. However, existing studies on the complex behavior of joints for integrated bio‐based structures are lacking. Based on previous work by the authors about joint behavior, this study seeks to experimentally investigate the axial behavior of bolted steel to laminated timber and bamboo (glubam) connections with slotted‐in steel plates in planar truss structures. First, cyclic tests were conducted on Bio‐based laminated planar truss structures to evaluate their global and local hysteretic behavior. The test matrix encompasses eight distinct connection configurations, carefully selected to assess the connection behavior of Laminated Veneer Lumber (LVL) and Glued Laminated Bamboo (glubam). Subsequently, through the incorporation of the hysteretic model for truss joints, an advanced hybrid truss model was developed within the OpenSees framework and successfully validated using experimental data. Finally, this study proposes and demonstrates the effectiveness of an efficient model‐updating framework, which combines the power of the genetic algorithm (GA) and neural network, resulting in a significantly enhanced accuracy of the model.
When and How to Conduct Ecotoxicological Tests Using Natural Field-Collected Sediment
Authors: Grønlund Sara N. , Chan Wing S. , D'Amico Elettra , Flodgaard Mette , Lyngsie Gry , McCallum Erin S. , Palmqvist Annemette , Sandgaard Monica H. , Santobuono Martina , Thit Amalie , Selck Henriette
Published: November 2023

In recent years, the sediment compartment has gained more attention when performing toxicity tests, with a growing emphasis on gaining more ecological relevance in testing. Though many standard guidelines recommend using artificially formulated sediment, most sediment studies are using natural sediment collected in the field. Although the use of natural field-collected sediment contributes to more environmentally realistic exposure scenarios and higher well-being for sediment-dwelling organisms, it lowers comparability and reproducibility among studies as a result of, for example, differences in the base sediment depending on sampling site, background contamination, particle size distribution, or organic matter content. The aim of this methodology contribution is to present and discuss best practices related to collecting, handling, describing, and applying natural field-collected sediment in ecotoxicological testing. We propose six recommendations: (1) natural sediment should be collected at a well-studied site, historically and by laboratory analysis; (2) larger quantities of sediment should be collected and stored prior to initiation of an experiment to ensure a uniform sediment base; (3) any sediment used in ecotoxicological testing should be characterized, at the very least, for its water content, organic matter content, pH, and particle size distribution; (4) select spiking method, equilibration time, and experimental setup based on the properties of the contaminant and the research question; (5) include control-, treated similarly to the spiked sediment, and solvent control sediment when appropriate; and (6) quantify experimental exposure concentrations in the overlying water, porewater (if applicable), and bulk sediment at least at the beginning and the end of each experiment. Environ Toxicol Chem 2024;43:1757–1766. © 2023 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals LLC on behalf of SETAC.

Six key steps in conducting ecotoxicological tests with natural field-collected sediment: collecting sediment in the field, preparing the sediment, characterizing the sediment, altering the sediment, spiking the sediment, and finally, using the sediment in an experimental setup.
A comparison of Range Value at Risk (RVaR) forecasting models
Authors: Maria Müller Fernanda , Weber Gössling Thalles , Solgon Santos Samuel , Brutti Righi Marcelo
Published: November 2023

Risk forecasting is an important and helpful process for investors, fund managers, traders, and market makers. Choosing an inappropriate risk forecasting model can trigger irreversible losses. In this context, this study aims to evaluate the quality of different models to forecast the Range Value at Risk (RVaR) in univariate and multivariate analyses. The forecasts for other important measures like Value at Risk (VaR) and Expected Shortfall (ES) are also obtained. To assess the performance of both the univariate and multivariate models to RVaR forecasting, we consider an empirical exercise with different asset classes, rolling window estimations, and significance levels. We evaluated the empirical forecasts with the score functions of each risk measure. We identified that different models forecast different assets better, and the GARCH model with Student's
and skewed Generalized Error distribution overcame the other distributions. We observed the RVine and CVine copulas as better models in the multivariate study. Besides, we noted that the models with Student's
marginal distribution perform better according to realized loss (score function). We also note that RVaR forecasts follow the evolution of financial returns, showing an interesting measure to be used in industry and empirical investigations.
Consumption of dairy products and odds of ulcerative colitis: An Iranian case–control study
Authors: Amini Mohammad Reza , Khademi Zeinab , Salavatizadeh Marieh , Kalantar Zahra , Ebrahimi‐Daryani Nasser , Esmaillzadeh Ahmad , Hekmatdoost Azita
Published: November 2023

The association between dairy product consumption and the risk of ulcerative colitis (UC) is not well elucidated. This case–control study examined the association between Iranian adults' dairy consumption and UC risk. We used a valid food frequency questionnaire to analyze dietary intakes in 340 patients with pathologically confirmed cases of UC and 782 controls as part of a case–control research. Pasteurized milk, cheese, and yogurt dietary intakes were calculated along with dairy products. Other variables were acquired using questionnaires. Study participants' mean (± SD) age and body mass index were 41.5 ± 14.1 years and 27.4 ± 4.77 kg/m2, respectively. After adjusting for potential variables, individuals who consumed more total dairy products were less likely to get UC than those who consumed less (odds ratio [OR]: 0.44; 95% confidence interval (CI): 0.24, 0.79). We found a significant reverse association between milk intake (OR: 0.13; 95% CI: 0.07–0.24) and yogurt intake (OR: 0.52; 95% CI: 0.29–0.91) and UC, after controlling for potential confounders. Also, no significant association was found between cheese and UC risk (OR: 1.38; 95% CI: 0.84–2.28). Higher consumption of total dairy products may reduce UC risk. To be specific, milk and yogurt are inversely associated with this disorder. However, no link was found between cheese intake and UC. Longitudinal observational studies, especially cohorts, are needed to further assess these associations.
Serial assessment and long‐term radiographic evaluation of the maxillary sinus after inferior maxillectomy and soft tissue free flap reconstruction in patients with oral cancer
Authors: Dang Rushil Rajiv , Hu Yu‐Feng , Tsao Chung‐Kang , Young Chi‐Kuang , Liao Chun‐Ta , Chen Ching‐Han , Kang Chung‐Jan , Huang Shiang‐Fu
Published: November 2023

Purpose

This study evaluates serial radiographic changes in the maxillary sinus of patients with oral cancer after an inferior maxillectomy and a soft tissue free flap reconstruction.

Methods

Fifty‐six patients were evaluated between Oct 2005 and Mar 2017 from an institutional database. Preoperative and surveillance imaging was reviewed at set time‐points. Maxillary sinus scores were allotted based on a modification of the Lund–MacKay staging system. Patients were evaluated for change in sinus score. A univariate (UV) and multivariate (MV) analysis was performed.

Results

There were 53.5% T3/T4 category tumors and 68% received adjuvant treatment. Median follow‐up was 24.4 months. Preoperative mean sinus score was 0.27 ± 0.44 and postoperative mean sinus score at 24 months was 1.2 ± 1.3 (p = <0.001). On UV analysis advanced T‐stage at 12 months (OR 6.7, 95% CI 1.2–50.3, p = 0.01) and 24 months (OR 5.2, 95% CI 1.03–36.8, p = 0.04) was associated with significantly higher sinus score. On MV analysis, advanced T‐stage continued to be associated with increased odds for higher sinus score (OR 4.9, 95% CI 1.1–26.8, p = 0.039).

Conclusion

A mild increase in postoperative sinus score is seen in this cohort of patients. Advanced T‐stage is associated with increased odds for higher sinus scores.
Evaluation of the efficacy and safety of oral N‐acetylcysteine in patients with COVID‐19 receiving the routine antiviral and hydroxychloroquine protocol: A randomized controlled clinical trial
Authors: Atefi Najmolsadat , Goodarzi Azadeh , Riahi Taghi , Khodabandehloo Niloofar , Talebi Taher Mahshid , Najar Nobari Niloufar , Seirafianpour Farnoosh , Mahdi Zeinab , Baghestani Amir , Valizadeh Rohollah
Published: November 2023

Background

The current absence of gold‐standard or all‐aspect favorable therapies for COVID‐19 renders a focus on multipotential drugs proposed to prevent or treat this infection or ameliorate its signs and symptoms vitally important. The present well‐designed randomized controlled trial (RCT) sought to evaluate the efficacy and safety of N‐acetylcysteine (NAC) as adjuvant therapy for 60 hospitalized Iranian patients with COVID‐19.

Methods

Two 30‐person diets, comprising 15 single diets of Kaletra (lopinavir/ritonavir) + hydroxychloroquine (HCQ) with/without NAC (600 mg TDS) and atazanavir/ritonavir + HCQ with/without NAC (600 mg TDS), were administered in the study.

Results

At the end of the study, a further decrease in C‐reactive protein was observed in the NAC group (P = 0.008), and no death occurred in the atazanavir/ritonavir + HCQ + NAC group, showing that the combination of these drugs may reduce mortality. The atazanavir/ritonavir + HCQ and atazanavir/ritonavir + NAC groups exhibited the highest O2 saturation at the end of the study and a significant rise in O2 saturation following intervention commencement, including NAC (P > 0.05). Accordingly, oral or intravenous NAC, if indicated, may enhance O2 saturation, blunt the inflammation trend (by reducing C‐reactive protein), and lower mortality in hospitalized patients with COVID‐19.

Conclusion

The NAC could be more effective as prophylactic or adjuvant therapy in stable non‐severe cases of COVID‐19 with a particularly positive role in the augmentation of O2 saturation and faster reduction of the CRP level and inflammation or could be effective for better controlling of COVID‐19 or its therapy‐related side effects.
Identification of potential therapeutic drugs targeting core genes for systemic lupus erythematosus (SLE) and coexisting COVID‐19: Insights from bioinformatic analyses
Authors: Chen Chao , Zhang Hongjian , Lin Yanbin , Lu Meiqi , Liao Quan , Zhang Shichao , Chen Weibin , Zheng Xiongwei , Li Yunpeng , Ding Rui , Wan Zheng
Published: November 2023

Objective

Systemic lupus erythematosus (SLE) patients are at risk during the COVID‐19 pandemic, yet the underlying molecular mechanisms remain incompletely understood. This study sought to analyze the potential molecular connections between COVID‐19 and SLE, employing a bioinformatics approach to identify effective drugs for both conditions.

Methods

The data sets GSE100163 and GSE183071 were utilized to determine share differentially expressed genes (DEGs). These DEGs were later analyzed by various bioinformatic methods, including functional enrichment, protein–protein interaction (PPI) network analysis, regulatory network construction, and gene–drug interaction construction.

Results

A total of 50 common DEGs were found between COVID‐19 and SLE. Gene ontology (GO) functional annotation revealed that “immune response,” “innate immune response,” “plasma membrane,” and “protein binding” were most enriched in. Additionally, the pathways that were enriched include “Th1 and Th2 cell differentiation.” The study identified 48 genes/nodes enriched with 292 edges in the PPI network, of which the top 10 hub genes were CD4, IL7R, CD3E, CD5, CD247, KLRB1, CD40LG, CD7, CR2, and GZMK. Furthermore, the study found 48 transcription factors and 8 microRNAs regulating these hub genes. Finally, four drugs namely ibalizumab (targeted to CD4), blinatumomab (targeted to CD3E), muromonab‐CD3 (targeted to CD3E), and catumaxomab (targeted to CD3E) were found in gene–drug interaction.

Conclusion

Four possible drugs that targeted two specific genes, which may be beneficial for COVID‐19 patients with SLE.