bluuebunny/crossref_metadata_2025 huggingface dataset:
Orchid fruit and root movement analyzed using 2D photographs and a bioinformatics pipeline for processing sequential 3D scans
Authors: Pramanik Dewi , Vaskimo Lotta , Batenburg K. Joost , Kostenko Alexander , Droppert Kevin , Smets Erik , Gravendeel Barbara
Published: February 2024

Premise

Most studies of the movement of orchid fruits and roots during plant development have focused on morphological observations; however, further genetic analysis is required to understand the molecular mechanisms underlying this phenomenon. A precise tool is required to observe these movements and harvest tissue at the correct position and time for transcriptomics research.

Methods

We utilized three‐dimensional (3D) micro–computed tomography (CT) scans to capture the movement of fast‐growing Erycina pusilla roots, and built an integrated bioinformatics pipeline to process 3D images into 3D time‐lapse videos. To record the movement of slowly developing E. pusilla and Phalaenopsis equestris fruits, two‐dimensional (2D) photographs were used.

Results

The E. pusilla roots twisted and resupinated multiple times from early development. The first period occurred in the early developmental stage (77–84 days after germination [DAG]) and the subsequent period occurred later in development (140–154 DAG). While E. pusilla fruits twisted 45° from 56–63 days after pollination (DAP), the fruits of P. equestris only began to resupinate a week before dehiscence (133 DAP) and ended a week after dehiscence (161 DAP).

Discussion

Our methods revealed that each orchid root and fruit had an independent direction and degree of torsion from the initial to the final position. Our innovative approaches produced detailed spatial and temporal information on the resupination of roots and fruits during orchid development.
A virtual library of small molecules mimicking dipeptides
Authors: Lim Victor Jun Yu , Gerber Hans‐Dieter , Schihada Hannes , Trinh Van Tuan , Hilger Daniel , Vázquez Olalla , Kolb Peter
Published: February 2024

Virtual combinatorial libraries are prevalent in drug discovery due to improvements in the prediction of synthetic reactions that can be performed. This has gone hand in hand with the development of virtual screening capabilities to effectively screen the large chemical spaces spanned by exhaustive enumeration of reaction products. In this study, we generated a small‐molecule dipeptide mimic library to target proteins binding small peptides. The library was created based on the general idea of peptide synthesis, that is, amino acid mimics were reacted in silico to form the dipeptide mimics, yielding 2,036,819 unique compounds. After docking calculations, two compounds from the library were synthesized and tested against WD repeat‐containing protein 5 (WDR5) and histamine receptors H1–H4 to evaluate whether these molecules are viable in assays. The compounds showed the highest potency at the histamine H3 receptor, with Ki values in the two‐digit micromolar range.
Design, synthesis, and evaluation of dual‐target inhibitors for the treatment of Alzheimer's disease
Authors: Zhai Jingfang , Hao Canhua , Wang Xiaojing , Cao Yuexing , Pan Yinbo , Zhou Min , Sun Jie , Li Chuanyou
Published: February 2024

Aβ1−42 and acetylcholinesterase (AChE) are two key therapeutic targets for Alzheimer's disease (AD). The purpose of this study is to develop a dual‐target inhibitor that inhibits both of these targets by fusing the chemical structure of baicalein and donepezil. Among them, we modified the structure of baicalein to arylcoumarin, synthesized three kinds of structural compounds, and evaluated their biological activities. The results showed that compound 3b had the strongest inhibitory effect on AChE (IC50 = 0.05 ± 0.02 µM), which was better than those of donepezil and baicalein. In addition, compound 3b has a strong ability to inhibit the aggregation of Aβ1−42 and protect nerve cells, and it can also penetrate the blood–brain barrier well. Using a zebrafish behavioral analyzer test, it was found that compound 3b can alleviate the behavioral effects of AlCl3‐induced zebrafish larval movement retardation, which has a certain guiding significance for simulating the movement disorders of AD patients. In summary, compound 3b is expected to become a multifunctional agent for treating and alleviating the symptoms of AD patients.
Application of Na2CO3 as a Sacrificial Electrode Additive in Na‐ion Batteries to Compensate for the Sodium Deficiency in Na2/3[Fe1/2Mn1/2]O2
Authors: Matsuzaki Masayoshi , Tatara Ryoichi , Kubota Kei , Kuroki Kazutoshi , Hosaka Tomooki , Umetsu Kazuteru , Okada Nobuhiro , Komaba Shinichi
Published: February 2024

Owing to their high discharge capacities, P2‐type transition metal layered oxides have attracted attention for use as positive electrode materials in Na‐ion batteries. However, owing to the Na‐deficient compositions of these oxides, additional Na+ must be supplied using a Na‐metal negative electrode to attain a high capacity in a half‐cell configuration. In this study, solid Na2CO3 powder was introduced into the P2−Na2/3Fe1/2Mn1/2O2 composite positive electrode as a sacrificial salt to compensate for the Na deficiency. Na+ was supplied through the electrochemical oxidative decomposition of Na2CO3 during the initial charging process; the decomposition mechanism responsible for this process was investigated in detail. Online electrochemical mass spectrometry confirmed that Na2CO3 was oxidatively decomposed in combination with the decomposition of the ethylene carbonate electrolyte. This reaction produced CO2, wherein the carbon source was derived from both Na2CO3 and the electrolyte. Consequently, Na+ supplementation improved the reversible capacity of the Na‐ion full cell. This study offers practical insights and a mechanistic understanding of the pre‐doping technique for Na‐free negative electrodes. This approach also compensates for the irreversible reductive capacity in a process that can be easily applied to practical sodium‐ and lithium‐ion batteries and capacitors.
From structure to function: Harnessing the ionic conductivity of covalent organic frameworks
Authors: Liu Cong‐Xue , Hwang Soomin , Woo Hyerin , Lee Eunsung , Park Sarah S.
Published: February 2024

Rapid advancements in energy storage technology, driven by a growing demand for energy storage devices, underscore the crucial need to comprehend ionic conduction behavior. Consequently, intensive research on high‐performance ionic conductors becomes imperative. Covalent organic frameworks (COFs) have emerged as invaluable materials in the realm of solid‐state or quasi‐solid‐state ion‐conduction, leveraging their unique properties such as significant porosity, tunability, and robust physicochemical durability. These distinctive attributes position COFs as promising candidates for the development of electrodes, electrolytes, and separator materials characterized by high capacities, rapid ion transport, and electrochemical stability. This review provides insights into COFs as ionic conductors, discusses recent advancements in COF‐based energy storage devices, and explores the influence of structural functionalization, pore size engineering, and dimensional regulation on ionic conduction. Moreover, the review aims to deepen understanding and pave the way for future advancements in the utilization of COFs within energy storage technologies.
Dickkopf 1 is expressed in normal fibroblasts during early stages of colorectal tumorigenesis
Authors: Inomata Yushi , Kuroha Masatake , Shimoyama Yusuke , Naito Takeo , Moroi Rintaro , Shiga Hisashi , Kakuta Yoichi , Karasawa Hideaki , Onuma Shinobu , Kinouchi Yoshitaka , Masamune Atsushi
Published: February 2024

Background and Purpose

Colorectal cancer progression from adenoma to cancer is a time‐intensive process; however, the interaction between normal fibroblasts (NFs) with early colorectal tumors, such as adenomas, remains unclear. Here, we analyzed the response of the microenvironment during early tumorigenesis using co‐cultures of organoids and NFs.

Materials and Methods

Colon normal epithelium, adenoma, cancer organoid, and NFs were established and co‐cultured using Transwell inserts. Microarray analysis of NFs was performed to identify factors expressed early in tumor growth. Immunostaining of clinical specimens was performed to localize the identified factor. Functional analysis was performed using HCT116 cells. Serum DKK1 levels were measured in patients with colorectal cancer and adenoma.

Results

Colorectal organoid–NF co‐culture resulted in increased organoid diameter and cell viability in normal epithelial and adenomatous organoids but not in cancer organoids. Microarray analysis of NFs revealed 18 genes with increased expression when co‐cultured with adenoma and cancer organoids. Immunohistochemical staining revealed DKK1 expression in the tumor stroma from early tumor growth. DKK1 stimulation reduced HCT116 cell proliferation, while DKK1 silencing by siRNA transfection increased cell proliferation. Serum DKK1 level was significantly higher in patients with advanced cancer and adenoma than in controls. Serum DKK1 level revealed area‐under‐the‐curve values of 0.78 and 0.64 for cancer and adenoma, respectively.

Conclusion

These findings contribute valuable insights into the early stages of colorectal tumorigenesis and suggest DKK1 as a tumor suppressor. Additionally, serum DKK1 levels could serve as a biomarker to identify both cancer and adenoma, offering diagnostic possibilities for early‐stage colon tumors.

The present study has a few limitations. We considered using DKK1 as a candidate gene for gene transfer to organoids and NFs; however, it was difficult due to technical problems and the slow growth rate of NFs. Therefore, we used cancer cell lines instead. In addition, immunostaining and ELISA were based on the short‐term collection at a single institution, and further accumulation of such data is desirable. As described above, most previous reports were related to advanced cancers, but in this study, new findings were obtained by conducting experiments on endoscopically curable early‐stage tumors, such as adenomas.
Effect of genistein and coenzyme Q10 in oxidative damage and mitochondrial membrane potential in an attenuated type II mucopolysaccharidosis cellular model
Authors: Delgado Camila Aguilar , Poletto Edina , Vera Luisa Natalia Pimentel , Jacques Carlos Eduardo Diaz , Vianna Priscila , Reinhardt Luiza Steffens , Baldo Guilherme , Vargas Carmen Regla
Published: February 2024

Mucopolysaccharidosis type II (MPS II) is an inborn error of the metabolism resulting from several possible mutations in the gene coding for iduronate‐2‐sulfatase (IDS), which leads to a great clinical heterogeneity presented by these patients. Many studies demonstrate the involvement of oxidative stress in the pathogenesis of inborn errors of metabolism, and mitochondrial dysfunction and oxidative stress can be related since most of reactive oxygen species come from mitochondria. Cellular models have been used to study different diseases and are useful in biochemical research to investigate them in a new promising way. The aim of this study is to develop a heterozygous cellular model for MPS II and analyze parameters of oxidative stress and mitochondrial dysfunction and investigate the in vitro effect of genistein and coenzyme Q10 on these parameters for a better understanding of the pathophysiology of this disease. The HP18 cells (heterozygous c.261_266del6/c.259_261del3) showed almost null results in the activity of the IDS enzyme and presented accumulation of glycosaminoglycans (GAGs), allowing the characterization of this knockout cellular model by MPS II gene editing. An increase in the production of reactive species was demonstrated (p < .05 compared with WT vehicle group) and genistein at concentrations of 25 and 50 µm decreased in vitro its production (p < .05 compared with HP18 vehicle group), but there was no effect of coenzyme Q10 in this parameter. There was a tendency for lysosomal pH change in HP18 cells in comparison to WT group and none of the antioxidants tested demonstrated any effect on this parameter. There was no increase in the activity of the antioxidant enzymes superoxide dismutase and catalase and oxidative damage to DNA in HP18 cells in comparison to WT group and neither genistein nor coenzyme q10 had any effect on these parameters. Regarding mitochondrial membrane potential, genistein induced mitochondrial depolarization in both concentrations tested (p < .05 compared with HP18 vehicle group and compared with WT vehicle group) and incubation with coenzyme Q10 demonstrated no effect on this parameter. In conclusion, it is hypothesized that our cellular model could be compared with a milder MPS II phenotype, given that the accumulation of GAGs in lysosomes is not as expressive as another cellular model for MPS II presented in the literature. Therefore, it is reasonable to expect that there is no mitochondrial depolarization and no DNA damage, since there is less lysosomal impairment, as well as less redox imbalance.
Governing towards democracy: Challenges and opportunities of trustees at urban community colleges
Authors: Rall Raquel M.
Published: February 2024

The goal of this article is to enhance understanding and appreciation of the current and potential role of trustees in urban community colleges. In working to make sure students are successful, trustees face numerous challenges in implementing high‐impact policies and practices that center student success. This article establishes a node connecting an understudied topic (governance), and an understudied group (trustees), within an oft‐forgotten context (community colleges). The focus is on the influential role that urban community colleges play in serving educationally, economically, and ethnically marginalized populations and how the trustees must necessarily govern with these groups in mind.
Social movements and activism: Reexamining scholarship to center the urban community college
Authors: Morgan Demetri L. , Cho Katherine S. , Davis Charles H. F. , Campbell Johnnie
Published: February 2024

In this article, the authors focus on the intersection of the study of activism and the urban community college. Leveraging the Actors, Contexts, Tactics, and Strategies (ACTS) Framework, the authors (re)examine activism scholarship that illuminates similarities and differences between 2‐ and 4‐year institutions. Ultimately, the article concludes with implications for practice and future research that can deepen and sustain the position of community colleges as contributors to the rich legacy of urban activism.
Delayed Sheehan's syndrome diagnosed during the evaluation of secondary infertility: A case report
Authors: Saxena Surbhi , Verma Vishesh , Samadarshi Samir , Dorji Thinley , Muthukrishnan Jayaraman
Published: February 2024

Key Clinical Message

Sheehan's syndrome may present with postpartum lactation failure and amenorrhea or with features of isolated hypopituitarism to panhypopituitarism. A high index of suspicion is required in a relevant clinical setting of postpartum hemorrhage.
NO Reduction with CO on Low‐loaded Platinum‐group Metals (Rh, Ru, Pd, Pt, and Ir) Atomically Dispersed on Ceria
Authors: Tian Jinshu , Khivantsev Konstantin , Lu Yubing , Xue Sichuang , Zhang Zihao , Szanyi János , Wang Yong
Published: February 2024

Low‐loaded platinum‐group single‐atom catalysts on CeO2 (M1/CeO2) were synthesized via high‐temperature atom trapping (AT) and tested for the NO+CO reaction under dry and wet conditions. The activity of these catalysts for NO+CO reaction follows the order Rh>Pd≈Ru>Pt>Ir. For Rh, Ru, and Pd single‐atom catalysts, the N2O byproduct is formed but not clearly observed in Ir and Pt cases, which may result from the higher reaction temperature (>200 °C) required for Pt and Ir catalysts. The presence of water can promote the activity of these M1/CeO2 catalysts for the NO+CO reaction. Under wet conditions, significant NH3 formation occurred during the reaction, which is due to the co‐existence of water‐gas‐shift reaction on these catalysts. Compared with Pt, Pd and Ir, the Rh and Ru single‐atom catalysts show higher selectivity to NH3 species, resulting from the hydride species on the surface. Among all tested catalysts, Ru1/CeO2 shows the highest production of ammonia and highest CO conversion due to excellent water‐gas‐shift activity, whereas Pd1/CeO2 shows lowest ammonia production. Rh1/CeO2 shows the best low temperature NO reduction activity among all tested catalysts.
Mechanistic Pathways for the Dehydrogenation of Alkanes on Pt(111) and Ru(0001) Surfaces
Authors: Islam Mazharul M. , Catlow C. Richard A. , Roldan Alberto
Published: February 2024

The dehydrogenation of alkanes is a critical process to enable olefin upcycling in a circular economy. A suitable selective catalyst is required in order to avoid demanding reaction conditions and ensure the activation of the C−H bond rather than breaking the C−C bond, which is the weaker of the two. Herein, using periodic density functional theory, we have investigated the dehydrogenation of n‐pentane (as a model compound) on Pt and Ru surface catalysts. The results show that the first dehydrogenation occurs through the dissociative adsorption of the C−H bond, resulting in pentyl and H intermediates on the metal surfaces. A successive dehydrogenation creates pentene via a hydride di‐σ state, leaving the abstracted hydrogen atoms on the metal surfaces. In agreement with recent experiments, Pt and Ru catalysts show a similar reactivity trend: pentane dehydrogenation yields pent‐1‐ene and pent‐2‐ene. The simulations reveal that the 1st C−H dissociation is the rate‐determining step, whereas the double‐bonded alkenes (pent‐1‐ene and pent‐2‐ene) are formed due to fast successive dehydrogenation processes. Pt favors the formation of pent‐1‐ene, whereas Ru favors the formation of pent‐2‐ene.
Influence of Electrode Potential on Oxygen Mobility Probed by Polarized Isotopic Exchange in Solid Oxide Electrolyser Cells: Insights for Electro‐Assisted Oxidation Reactions
Authors: Manon Alexandre , Nau Alexandre , Belin Thomas , Mazurier Arnaud , Bassat Jean Marc , Bion Nicolas , Comminges Clément
Published: February 2024

Oxygen mobility was studied by oxygen isotopic exchange on three electrodes used in Solid Oxide Electrolyser Cells under polarization (La0.8Sr0.2MnO3 (LSM), La0.6Sr0.4Co0.2Fe0.8O3‐δ (LSCF) and La2NiO4+δ (LNO)). The rate of the surface and the bulk mechanisms for oxygen mobility is depending on the type of conductivity (electronic conduction or mixed ionic and electronic conductivity). It is shown that a one oxygen atom exchange is dominant for the surface path whereas a two oxygen atoms mechanism dominates for the bulk path. The rate constant for the bulk path is much higher than the one for the surface path by two orders of magnitude. Additionally, polarized oxygen isotopic exchange revealed that electrode overvoltage increases significantly the rate constant for the surface path, whereas its impact on the bulk path is negligible.
Expanding the Applicability Domain of Machine Learning Model for Advancements in Electrochemical Material Discovery
Authors: Boonpalit Kajjana , Kinchagawat Jiramet , Namuangruk Supawadee
Published: February 2024

Machine learning has gained considerable attention in the material science domain and helped discover advanced materials for electrochemical applications. Numerous studies have demonstrated its potential to reduce the resources required for material screening. However, a significant proportion of these studies have adopted a supervised learning approach, which entails the laborious task of constructing random training databases and does not always ensure the model‘s reliability while screening unseen materials. Herein, we evaluate the limitations of supervised machine learning from the perspective of the applicability domain. The applicability domain of a model is the region in chemical space where the structure‐property relationship is covered by the training set so that the model can give reliable predictions. We review methods that have been developed to overcome such limitations, such as the active learning framework and self‐supervised learning.
Glucose and Glutamate Detection by Oxidase/Hemin Peroxidase Mimic Cascades Assembled on Macro‐ and Microelectrodes
Authors: Lopes Paula , Kaewjua Kantima , Shipovskov Stepan , Ferapontova Elena E.
Published: February 2024

Enzymatic cascades are routinely used for electroanalysis of redox inactive species that can be enzymatically converted into species electroactive at moderate potentials, such as H2O2 produced by FAD‐dependent oxidases oxidising their substrates by O2. However, such cascades adaptation to micro‐biosensors is limited by enhanced mass‐transfer of produced H2O2 into solution, not to the sensing layer. Here, bi‐enzyme sensors for glucose or glutamate, produced by cross‐linking peroxidase and oxidases on carbon‐nanotube‐modified graphite macro‐electrodes (Gr), showed the from 0.1 to 10 mM glucose/glutamate linear response, while bio‐modified 5 μm carbon fibre electrodes (CFE) were mute due to fast transfer of enzymatically produced H2O2 into solution. By replacing peroxidase with peroxidase‐mimicking hemin in polyethyleneimine, the sensitivity of detection at Gr improved 3‐fold, enabling 2.8 μM glucose and 4.5 μM glutamate limits of detection, but not at CFE. Fast mass‐transfer of H2O2 from CFE to solution was restricted by the Nafion membrane facilitating glucose detection at CFE with a sensitivity of 1.67 A cm−2 M−1, at −0.6 V, escaping interference from other brain‐fluid components, redox‐inactive at this potential. Such membrane‐restricted cascade system provides the analytical access to a large group of enzymes that can be integrated in multiple enzymatic cascades for biosensing at microelectrodes.
Electropolymerization of Preferred‐Oriented Conjugated Microporous Polymer Films for Enhanced Fluorescent Sensing
Authors: Long Jie , Liu Yuxin , Huang Zefeng , Ye Zijian , He Guping , Sun Fengqiang , Xu Bingjia , Chen Xinli , Wang Yuhai , Xing Xiaobo , Ng Kar Wei , Zhang Li , Liu Cong
Published: February 2024

High‐quality conjugated microporous polymer (CMP) films with orientation and controlled structure are extremely desired for applications. Here, we report the effective construction of CMP 3D composite films (pZn/PTPCz) with a controlled porosity structure and preferred orientation using the template‐assisted electropolymerization (EP) approach for the first time. The structure of pZn/PTPCz composite thin films and nitrophenol sensing performance were thoroughly studied. When compared to the control CMP film made on flat indium tin oxide (ITO) substrates, the as‐prepared pZn/PTPCz composite films showed significantly enhanced fluorescent intensity and much better sensing performance for the model explosive. This was attributed to the metal‐enhanced fluorescence (MEF) of porous nanostructured zinc (pZn) and the additional macroporosity of the pZn/PTPCz composite films. This work provides a feasible approach for creating oriented 3D CMP‐based thin films for advanced applications.
Solid‐State Synthesis of B←N Adducts by the Amine‐Facilitated Trimerization of the Phenylboronic Acid
Authors: Pajić Mario , Juribašić Kulcsár Marina
Published: February 2024

Stable boroxine‐amine adducts comprising dative B←N bond(s) were prepared by mechanochemically‐induced reactions of phenylboronic acid (PBA) and amines (pyridine, DMAP, 1H‐pyrazole, piperidine, DABCO, hexamethylenetetramine, or 4,4’‐bipyridine). In‐situ Raman monitoring, ex‐situ PXRD and DFT calculations were used for product identification. Stoichiometry of the product (3 : 1, 3 : 2 or 6 : 1 adduct) was controlled by the amine structure and the molar ratio of the reactants. The 1 : 2 H‐bonded assembly of PBA and 4,4’‐bipyridine (bpy) was confirmed as an intermediate in the adduct formation for bpy. Competitive binding experiments indicated that the exchange of the amines in the 3 : 1 adducts follows the computed adduct stabilities that increase with the amine basicity. Following the DFT prediction, the first adduct with two different amines, DMAP and pip, bound to one boroxine moiety was isolated and structurally characterized. Results show that calculations can be used to predict possible and preferred product(s) and their spectral characteristics.
Neuroanatomical, electrophysiological, and morphological characterization of melanin‐concentrating hormone cells coexpressing cocaine‐ and amphetamine‐regulated transcript
Authors: Miller Persephone A. , Williams‐Ikhenoba Jesukhogie G. , Sankhe Aditi S. , Hoffe Brendan H. , Chee Melissa J.
Published: February 2024

Melanin‐concentrating hormone (MCH) cells in the hypothalamus regulate fundamental physiological functions like energy balance, sleep, and reproduction. This diversity may be ascribed to the neurochemical heterogeneity among MCH cells. One prominent subpopulation of MCH cells coexpresses cocaine‐ and amphetamine‐regulated transcript (CART), and as MCH and CART can have opposing actions, MCH/CART+ and MCH/CART− cells may differentially modulate behavioral outcomes. However, it is not known if there are differences in the cellular properties underlying their functional differences; thus, we compared the neuroanatomical, electrophysiological, and morphological properties of MCH cells in male and female Mch‐cre;L10‐Egfp reporter mice. Half of MCH cells expressed CART and were most prominent in the medial hypothalamus. Whole‐cell patch‐clamp recordings revealed differences in their passive and active membrane properties in a sex‐dependent manner. Female MCH/CART+ cells had lower input resistances, but male cells largely differed in their firing properties. All MCH cells increased firing when stimulated, but their firing frequency decreases with sustained stimulation. MCH/CART+ cells showed stronger spike rate adaptation than MCH/CART− cells. The kinetics of excitatory events at MCH cells also differed by cell type, as the rising rate of excitatory events was slower at MCH/CART+ cells. By reconstructing the dendritic arborization of our recorded cells, we found no sex differences, but male MCH/CART+ cells had less dendritic length and fewer branch points. Overall, distinctions in topographical division and cellular properties between MCH cells add to their heterogeneity and help elucidate their response to stimuli or effect on modulating their respective neural networks.
Interfacial Electronic States of GeC/g‐C3N4 van der Waal Heterostructure with Promising Photocatalytic Activity via Hydrogenation
Authors: Koranteng‐Mantey Eugenia , Kessie Charles , Selorm Agorku Eric , Kwaansa‐Ansah Edward Ebow , Osei‐Bonsu Oppong Samuel , Opoku Francis
Published: February 2024

The bandgap of most known two‐dimensional materials can be tuned by hydrogenation, although certain 2D materials lack a sufficient wide bandgap. Currently, it would be perfect to design non‐toxic, low‐cost, and high‐performance photocatalysts for photocatalytic water splitting via hydrogenation. We systematically examine the impact of hydrogenation on the optical and electronic characteristics of GeC/g‐C3N4 vdW heterostructures (vdWHs) with four different stacking patterns using first‐principles calculations. The phonon spectra, interlayer distance, binding energies and ab initio molecular dynamics calculations show the kinetic, mechanical, and thermal stability of GeC/g‐C3N4 vdWH after hydrogenation at 300, 500 and 800 K and possesses anisotropic Poisson's ratio, Young's and bulk modulus, suggesting that it's a promising candidate for experimental fabrication. According to an investigation of its electronic properties, GeC/g‐C3N4 vdWH has a bandgap of 1.28 eV, but hydrogenation dramatically increases it to 2.47 eV. As a result of interface‐induced electronic doping, the electronic states in g‐C3N4 might be significantly adjusted by coming into contact with hydrogenated GeC sheets. The vdWH exhibits a type‐II semiconductor, which can enhance the spatial separation of electron‐hole pairs and has a strong red‐shift of absorption coefficient than those of the constituent monolayers. The high potential drop caused by the significant valence and conduction band offsets effectively separated the charge carriers. The absorption coefficient of GeCH2/g‐C3N4 vdWH is highly influenced by a biaxial compressive strain more than the biaxial tensile strain. Our theoretical research implies that the hydrogenated GeCH2/g‐C3N4 vdWH possesses tunable optical and electronic behaviour for use as a hole‐transport material in solar energy harvesting, nanoelectronic and optoelectronic devices.
Hysteretic Room‐Temperature Magnetic Bistability of the Crystalline 4,7‐Difluoro‐1,3,2‐Benzodithiazolyl Radical
Authors: Makarov Alexander Yu. , Buravlev Alexander A. , Romanenko Galina V. , Bogomyakov Artem S. , Zakharov Boris A. , Morozov Vitaly A. , Sukhikh Alexander S. , Shundrina Inna K. , Shundrin Leonid A. , Irtegova Irina G. , Cherepanova Svetlana V. , Bagryanskaya Irina Yu. , Nikulshin Pavel V. , Zibarev Andrey V.
Published: February 2024

The title radical R⋅, synthesized by reduction of the corresponding cation R+, is thermally stable up to ~380 K in the crystalline state under anaerobic conditions. With SQUID magnetometry, single‐crystal and powder XRD, solid‐state EPR and TG‐DSC, reversible spin‐Peierls transition between diamagnetic and paramagnetic states featuring ~10 K hysteretic loop is observed for R⋅ in the temperature range ~310–325 K; ΔH=~2.03 kJ mol−1 and ΔS=~6.23 J mol−1 K−1. The transition is accompanied by mechanical movement of the crystals, i. e., by thermosalient behavior. The low‐temperature diamagnetic P‐1 polymorph of R⋅ consists of R⋅2 π‐dimers arranged in (…R⋅2…)n π‐stacks; whereas the high‐temperature paramagnetic P21/c polymorph, of uniform (…R⋅…)n π‐stacks. With the XRD geometries, CASSCF and broken‐symmetry DFT jointly suggest strong antiferromagnetic (AF) interactions within R⋅2 and weak between R⋅2 for the (…R⋅2…)n stacks; and moderate AF interactions between R⋅ for the (…R⋅…)n stacks. The fully hydrocarbon archetype of R⋅ does not reveal the aforementioned properties. Thus, the fluorinated 1,3,2‐benzodithiazolyls pave a new pathway in the design and synthesis of metal‐less magnetically‐bistable materials.
High‐Throughput Exploration of a Thioxanthone‐catalyzed Photoredox C−O Coupling
Authors: Andrews Imogen C. , Edwards Lee J. , McKay Blandine S. J. , Hudson‐Curtis Buffy , Birkbeck George , Alder Catherine M. , Cook Gemma C.
Published: February 2024

Using High‐Throughput Experimentation (HTE), a visible light‐mediated etherification method was developed, employing the organic photocatalyst thioxanthen‐9‐one (TXO) and a commercially available, air‐stable nickel source. Design of Experiments (DoE) techniques were utilized in conjunction with HTE to identify optimal reaction conditions which are mild, cost‐effective, robust and therefore suitable for use in an industrial setting. A diverse substrate scope was prepared via parallel synthesis and selected examples were demonstrated on a 4.2 mmol scale in batch. Furthermore, the reaction was successfully performed on an 83 mmol scale, utilizing a standard jacketed reactor and Kessil PR160 L lamps.
Comparison of OEDGE and EDGE2D‐EIRENE predictions of the scrape‐off layer conditions for attached plasmas
Authors: Rikala Vesa‐Pekka , Groth Mathias , Kumpulainen Henri , Rees David
Published: February 2024

Predictions of the scrape‐off layer (SOL) plasma conditions from the 2D multi‐fluid code EDGE2D‐EIRENE are compared to the OEDGE 1D fluid code for JET low‐confinement mode (L‐mode) plasmas. In the low‐recycling divertor conditions (divertor target plasma collisionality ), OEDGE and EDGE2D‐EIRENE agree on the electron temperature, the ion temperature, and the electron density within 10% in the low‐field side (LFS) divertor X‐point region (divertor SOL) and within 25% in the LFS midplane region. In high‐recycling conditions (), the predictions of both codes agree on the electron temperature within 20%, while differences in the ion temperature and electron density increase to as high as 50% in the divertor SOL.
26‐GHz Testbed performance evaluation using system EVM characterization for 5G communication
Authors: Bagayogo Mamadou , Hamouda Soumaya , Barrak Rim
Published: February 2024

The millimeter‐wave (mmW) band has been chosen to obtain multi‐gigabit per second in the fifth generation (5G) communication and beyond. The knowledge of this frequency band is still the focus of research today. After UTI announced its choice of mmW for 5G communication, massive studies were carried out on this band. Among these studies, many optimization methods were proposed to reduce the impact of degradation sources. In this paper, we propose a new method to optimize the system error vector magnitude (EVM) of complex systems with many different calibration sources. A difference of 0.1% is observed between our optimization method and old methods. This small improvement of the EVM system can push the 3GPP system EVM (EVM at the receiver) limits by a few centimeters, which is not negligible in a high‐frequency transmission. Moreover, we have also proposed a new method to compute the throughput that takes into account the TX and RX directional antenna heights. The measurement campaigns and simulation results have shown an improvement from 0% to 6% of throughput. The results depend on indoor environment study and different obstacles in NLOS (non‐line of sight) conditions.
Trans‐Dioxidomolybdenum(VI) Porphyrins and their Catalytic Activity Mimicking Oxidative Bromination
Authors: Maurya Mannar R. , Prakash Ved , Sankar Muniappan
Published: February 2024

Synthesis of trans‐dioxidomolybdenum(VI)‐meso‐tetraphenylporphyrin (trans‐[MoVIO2(TPP)], 1) and trans‐dioxidomolybdenum(VI)‐meso‐tetra(p‐chlorophenyl)porphyrin (trans‐[MoVIO2(TCPP)], 2) by reacting the corresponding free‐base porphyrins with Mo(CO)6 in 1,2,4‐trichlorobenzene at 190 °C has been reported. These are the second examples in the literature where molybdenum‐porphyrins have trans‐[MoVIO2] group, identified by single crystal X‐ray study. Both complexes have been utilized as functional model of haloperoxidases for the oxidative bromination of various phenol derivatives using KBr, H2O2 and HClO4 as green brominating reagents in aqueous medium. These complexes displayed very high TOF values (up to 16.2 s−1 for catalyst 2) representing excellent catalytic activity. To the best of our knowledge, this is the first report presenting trans‐dioxidomolybdenum(VI) based porphyrin as haloperoxidases mimicking oxidative bromination of various phenol derivatives.
Naturally occurring phytanic acid exerts anti‐inflammatory effects in a mouse model of dextran sulfate sodium‐induced colitis
Authors: Nakanishi Tomonori , Suga Keisuke , Wakitani Shoichi , Yamaguchi Kohta , Sugamoto Kazuhiro , Erickson Laurie , Kawahara Satoshi
Published: February 2024

Phytanic acid is one of the branched‐chain fatty acids in the human diet. Humans incorporate it into their bodies through the ingestion of ruminant meat and milk since these animal products contain the 3RS, 7R, 11R‐isomer, as naturally occurring phytanic acid (nPA). Although phytanic acid has been reported to have health‐promoting effects such as immunomodulatory effects, these findings were obtained mostly from in vitro cell‐based experiments. In this study, the in vivo anti‐inflammatory effects of nPA were investigated using a mouse model of dextran sulfate sodium (DSS)‐induced colitis. Mice were fed diets containing 0%, 0.05%, or 0.1% nPA for 4 weeks. During the fourth week, acute colitis was induced by administration of a 3% DSS solution. The intake of 0.05% and 0.1% nPA inhibited DSS‐induced body weight loss in mice, and showed improvement of histopathological changes in colon epithelium. nPA also inhibited the production of proinflammatory cytokines, especially macrophage‐related cytokines such as interleukin‐1β in the colon. These results suggest that nPA exerts anti‐inflammatory effects under in vivo physiological conditions.

Practical application: There is a growing demand for fatty acids possessing distinct nutritional and physical characteristics in the realms of health, nutrition, and food‐related applications. The present study demonstrated that a branched‐chain fatty acid, phytanic acid, exerts anti‐inflammatory activity under not only in vitro but also in vivo conditions, using a commonly used mouse model of human inflammatory bowel disease. Our findings encourage further studies to determine whether phytanic acid elicits beneficial properties in humans, and suggest that phytanic acid enrichment can be a novel product strategy in the food market.
Sampling design methods for making improved lake management decisions
Authors: Koski Vilja , Eidsvik Jo
Published: February 2024

The ecological status of lakes is important for understanding an ecosystem's biodiversity as well as for service water quality and policies related to land use and agricultural run‐off. If the status is weak, then decisions about management alternatives need to be made. We assess the value of information of lake monitoring in Finland, where lakes are abundant. With reasonable ecological values and restoration costs, the value of information analysis can be compared with the survey's costs. Data are worth gathering if the expected value from the data exceeds the costs. From existing data, we specify a hierarchical Bayesian spatial logistic regression model for the ecological status of lakes. We then rely on functional approximations and Laplace approximations to get closed‐form expressions for the value of information of a sampling design. The case study contains thousands of lakes. The combinatorially difficult design problem is to wisely pick the right subset of lakes for data gathering. To solve this optimization problem, we study the performance of various heuristics: greedy forward algorithms, exchange algorithms and Bayesian optimization approaches. The value of information increases quickly when adding lakes to a small design but then flattens out. Good designs are usually composed of lakes that are difficult to manage, while also balancing a variety of covariates and geographic coverage. The designs achieved by forward selection are reasonably good, but we can outperform them with the more nuanced search algorithms. Statistical designs clearly outperform other designs selected according to simpler criteria.
Study on the gas outburst control effect of goaf on the neighboring working face: Case study of Pingmei No.4 Mine
Authors: Shan Wenxuan , Chen Xuexi
Published: February 2024

As coal mining depth increases, there is a corresponding increase in both ground stress and gas pressure, leading to a higher incidence of coal and gas outburst accidents. To investigate the stress distribution law and gas release degree of the adjacent coal body within the goaf of the outburst coal seam, and to acquire an understanding of the impact range of the large mining face goaf on the stress of the coal seam, this study employed theoretical analysis and numerical simulation to analyze the impact and scope of the goaf on the adjacent coal body, and measured the gas content of the coal seam. The findings indicated that following the completion of mining on the working face, there was a redistribution of stress in the coal and rock layers within 40 m of the goaf, with the stress concentration phenomenon observed at a distance of 2.6 m from the goaf. Affected by the stress relief effect of mining, the stress, gas content, and other related factors have been studied in detail by researchers. Affected by the stress relief effect of mining, the stress, gas content, and gas pressure of the surrounding rock near the goaf in the coal seam are significantly reduced. The research results verify that tunneling along the goaf is an effective method to prevent coal and gas outbursts and improve stoping efficiency.
What have I done for the cause today? Evaluators, evaluation, and CREA
Authors: Neubauer Leah C. , Boyce Ayesha S. , Bowman Nicole R.
Published: February 2024

This article considers the volume's intentions, process, and gaps while inviting attention to the impact and influence of CREA and Dr. Hood on evaluators and evaluation. Three of the co‐editors author this conclusion by revisiting the key questions and drawing connections between the positions and statements advocated by the contributing authors. The final editor offers final thoughts in the epilogue. CRE is a community, grassroots, and international movement; readers are invited to consider how integrity, courage, and action exist in their everyday evaluation practice.
Cornea‐SELEX for aptamers targeting the surface of eyes and liposomal drug delivery
Authors: Wong Ka‐Ying , Liu Yibo , Wong Man‐Sau , Liu Juewen
Published: February 2024

Cornea is the major barrier to drug delivery to the eye, which results in low bioavailability and poor efficacy of topical eye treatment. In this work, we first select cornea‐binding aptamers using tissue‐SELEX on pig cornea. The top two abundant aptamers, Cornea‐S1 and Cornea‐S2, could bind to pig cornea, and their Kd values to human corneal epithelial cells (HCECs) were 361 and 174 nм, respectively. Aptamer‐functionalized liposomes loaded with cyclosporine A (CsA) were developed as a treatment for dry eye diseases. The Kd of Cornea‐S1‐ or Cornea‐S2‐functionalized liposomes reduces to 1.2 and 15.1 nм, respectively, due to polyvalent binding. In HCECs, Cornea‐S1 or Cornea‐S2 enhanced liposome uptake within 15 min and extended retention to 24 h. Aptamer CsA liposomes achieved similar anti‐inflammatory and tight junction modulation effects with ten times less CsA than a free drug. In a rabbit dry eye disease model, Cornea‐S1 CsA liposomes demonstrated equivalence in sustaining corneal integrity and tear break‐up time when compared to commercial CsA eye drops while utilizing a lower dosage of CsA. The aptamers obtained from cornea‐SELEX can serve as a general ligand for ocular drug delivery, suggesting a promising avenue for the treatment of various eye diseases and even other diseases.
Endoperoxide‐enhanced self‐assembled ROS producer as intracellular prodrugs for tumor chemotherapy and chemodynamic therapy
Authors: Tang JunJie , Liu Yadong , Xue Yifan , Jiang Zhaozhong , Chen Baizhu , Liu Jie
Published: February 2024

Prodrug‐based self‐assembled nanoparticles (PSNs) with tailored responses to tumor microenvironments show a significant promise for chemodynamic therapy (CDT) by generating highly toxic reactive oxygen species (ROS). However, the insufficient level of intracellular ROS and the limited drug accumulation remain major challenges for further clinical transformation. In this study, the PSNs for the delivery of artesunate (ARS) are demonstrated by designing the pH‐responsive ARS‐4‐hydroxybenzoyl hydrazide (HBZ)‐5‐amino levulinic acid (ALA) nanoparticles (AHA NPs) with self‐supplied ROS for excellent chemotherapy and CDT. The PSNs greatly improved the loading capacity of artesunate and the ROS generation from endoperoxide bridge using the electron withdrawing group attached directly to C10 site of artesunate. The ALA and ARS‐HBZ could be released from AHA NPs under the cleavage of hydrazone bonds triggered by the acidic surroundings. Besides, the ALA increased the intracellular level of heme in mitochondria, further promoting the ROS generation and lipid peroxidation with ARS‐HBZ for excellent anti‐tumor effects. Our study improved the chemotherapy of ARS through the chemical modification, pointing out the potential applications in the clinical fields.
A sharp immersed method for electrohydrodynamic flows accompanied by charge evaporation
Authors: Chen Chong , Lu Chang , Xia Guangqing , Chen Maolin , Sun Bin
Published: February 2024

This article presents a sharp immersed method for simulating electrohydrodynamic (EHD) flows that involve charge evaporation. This well‐known multi‐scale, multi‐physics problem is widely used in various fields, including industry and medicine. The method adopts a fully sharp model, where surface tension and Maxwell stress are treated as surface forces and free charges are concentrated on the zero thickness liquid‐vacuum interface. Incorporating charge evaporation imposes strict restrictions on the time‐step, as the rate of evaporation sharply increases with surface evolution. To overcome this challenge, an iterative algorithm that couples the electric field and surface charge density is proposed to obtain accurate results, even with significantly large time‐steps. To mitigate the numerical residuals near the interface, which may introduce parasitic flows and cause numerical instability, an immersed interface method‐based iterative projection method for the Navier–Stokes equations is proposed, in which a traction boundary condition involving multiple surface forces is imposed on the sharp interface. Numerical experiments were carried out, and the results show that the method is splitting‐error‐free and stable. The sharp immersed method is applied to simulate the electric‐induced deformation of an ionic liquid drop with charge evaporation. The results indicate that charge evaporation can suppress the sharp development of Taylor cones at the ends of the drops. These findings have significant implications for the design and optimization of EHD systems in various applications.
Making sense of breast cancer risk estimates
Authors: O'Quigley John
Published: February 2024

Individual probabilistic assessments on the risk of cancer, primary or secondary, will not be understood by most patients. That is the essence of our arguments in this paper. Greater understanding can be achieved by extensive, intensive, and detailed counseling. But since probability itself is a concept that easily escapes our everyday intuition—consider the famous Monte Hall paradox—then it would also be wise to advise patients and potential patients, to not put undue weight on any probabilistic assessment. Such assessments can be of value to the epidemiologist in the investigation of different potential etiologies describing cancer evolution or to the clinical trialist as a way to maximize design efficiency. But to an ordinary individual we cannot anticipate that these assessments will be correctly interpreted.
Age‐related changes in root dynamics of a novel perennial grain crop
Authors: Woeltjen Stella , Gutknecht Jessica , Jungers Jacob
Published: February 2024

Background

Standing root biomass stocks are larger in the perennial grain intermediate wheatgrass (IWG; Thinopyrum intermedium [Host] Barkworth and Dewey) than annual spring wheat (Triticum aestivum L.). However, previous studies have not separated root growth from root decomposition, which presents a significant gap in our understanding of how roots can contribute to soil organic carbon (C) accrual or other soil properties through time.

Methods

We used paired sequential coring and root ingrowth cores to measure standing root stock, new root production, root decomposition, and decomposed root C and N from 0 to 15 cm soil depth of 1‐year‐old IWG (IWG‐1), 2‐year‐old IWG (IWG‐2), and annual spring wheat.

Results

Standing root stock was 3.2–6.5 and 6.3–9.9 times higher in IWG‐1 and IWG‐2 than wheat. Total root production was 1.7 times greater in IWG‐1 than IWG‐2. Conversely, root decomposition almost doubled from 1.39 to 2.43 kg m−3 between IWG‐1 and IWG‐2.

Conclusions

In IWG, decreased root production and increased root decomposition with stand age suggest a change in growth strategy that could reduce the contribution of root‐derived C to stabilized soil C pools as IWG stands age.