bluuebunny/crossref_metadata_2025 huggingface dataset:
Dimethyl 2‐Methylglutarate (Iris): A Green Platform for Efficient Liquid‐Phase Exfoliation of 2D Materials
Authors: D'Olimpio Gianluca , Occhiuzzi Jessica , Lozzi Luca , Ottaviano Luca , Politano Antonio
Published: August 2022

Liquid‐phase exfoliation of bulk crystals of layered materials, held together by weak interlayer van der Waals forces, is an ideal platform for scalable synthesis of nanosheets. However, it is mandatory to substitute existing solvents, regrettably displaying severe limitations due to toxicity. Here, dimethyl 2‐methylglutarate (Rhodiasolv Iris) is validated for efficient liquid‐phase exfoliation of selected van der Waals materials, namely, MoS2, WS2, GeSe, and graphite. Here, we show that Iris‐assisted liquid phase exfoliation provides high yield (up to 52%) of flakes of 2D materials with aspect ratio as high as 500. Considering the various advantages of Iris over the state‐of‐the‐art solvents, including the absence of toxicity and its biodegradability, this work opens new possibilities for the ecofriendly production of 2D materials and for their extensive usage in industrial processes hitherto semi‐unexplored, owing to the toxicity of state‐of‐the‐art solvents (including the production of drinkable water or fruit juice concentration). Accordingly, the validation of Iris for sustainable liquid‐phase exfoliation of van der Waals crystals has intrinsic outstanding potential commercial impact. Moreover, here the values of the surface tension, Hansen solubility parameter, and viscosity of Rhodiasolv Iris are reported for the first time, which will be relevant also for any other sustainable process based on this new green solvent.
Oxygen‐Generated Hierarchical‐Structured AuNRs@MnO2@SiO2 Nanocarrier for Enhanced NIR‐ and H2O2‐Responsive Mild‐Hyperthermia Photodynamic/Photothermal Combined Tumor Therapy
Authors: Zheng Wen‐Jie , Zhou Ze‐Lei , Lv Qi‐Yan , Song Xiaojie , Zhang Wen‐Xing , Cui Hui‐Fang
Published: August 2022

Tumor hypoxia greatly restricts photodynamic therapy (PDT) efficiency. Photothermal therapy (PTT) implemented at high temperatures induces local skin burning and surrounding tissue damage. Herein, an near‐infrared (NIR)‐ and H2O2‐double responsive heat‐ and O2‐generating core–shell–shell AuNRs@MnO2@SiO2 nanocarrier with Au nanorods (AuNRs) as core and MnO2 as sandwiched nanolayer is developed to realize enhanced photodynamic/photothermal combined tumor therapy at mild‐hyperthermia temperatures. Coating poly‐l‐lysine on AuNRs is capable of preventing AuNRs from aggregation and facilitating the on‐site growth of MnO2. The mesoporous SiO2 nanoshell provides large loading sites for payload indocyanine green (ICG). The MnO2 nanolayer greatly enhances the singlet oxygen (1O2) generation efficiency of ICG both in testing tubes and in cancer cells. Consequently, the O2‐enhanced PDT endows the AuNRs@MnO2@SiO2‐ICG nanoparticles (NPs) dramatically stronger antitumor effect both in vitro and in vivo. Their tumor growth inhibition ratio (67.6%) is significantly higher than that of AuNRs@SiO2‐ICG (28.5%) after one dose intratumor injection and NIR irradiation. Together with their good biosafety, the AuNRs@MnO2@SiO2‐ICG is promisingly translational. The multifunctionality should provide the AuNRs@MnO2@SiO2 NPs a nanocarrier platform for various therapeutic agents to modulate the tumor microenvironment and enhance tumor therapy efficiency.
D2 Plot, a Matrix of DNA Density and Distance to Periphery, Reveals Functional Genome Regions
Authors: Che Yizhuo , Yang Xiaofei , Jia Peng , Wang Tingjie , Xu Dan , Guo Tianxue , Ye Kai
Published: August 2022

The execution of biological activities inside space‐limited cell nuclei requires sophisticated organization. Current studies on the 3D genome focus on chromatin interactions and local structures, e.g., topologically associating domains (TADs). In this study, two global physical properties: DNA density and distance to nuclear periphery (DisTP), are introduced and a 2D matrix, D2 plot, is constructed for mapping genetic and epigenetic markers. Distinct patterns of functional markers on the D2 plot, indicating its ability to compartmentalize functional genome regions, are observed. Furthermore, enrichments of transcription‐related markers are concatenated into a cross‐species transcriptional activation model, where the nucleus is divided into four areas: active, intermediate, repress and histone, and repress and repeat. Based on the trajectories of the genomic regions on D2 plot, the constantly active and newly activated genes are successfully identified during olfactory sensory neuron maturation. The analysis reveals that the D2 plot effectively categorizes functional regions and provides a universal and transcription‐related measurement for the 3D genome.
S100A9 Derived from Chemoembolization‐Induced Hypoxia Governs Mitochondrial Function in Hepatocellular Carcinoma Progression
Authors: Zhong Chengrui , Niu Yi , Liu Wenwu , Yuan Yichuan , Li Kai , Shi Yunxing , Qiu Zhiyu , Li Keren , Lin Zhu , Huang Zhenkun , Zuo Dinglan , Yang Zhiwen , Liao Yadi , Zhang Yuanping , Wang Chenwei , Qiu Jiliang , He Wei , Yuan Yunfei , Li Binkui
Published: August 2022

Transarterial chemoembolization (TACE) is the major treatment for advanced hepatocellular carcinoma (HCC), but it may cause hypoxic environment, leading to rapid progression after treatment. Here, using high‐throughput sequencing on different models, S100 calcium binding protein A9 (S100A9) is identified as a key oncogene involved in post‐TACE progression. Depletion or pharmacologic inhibition of S100A9 significantly dampens the growth and metastatic ability of HCC. Mechanistically, TACE induces S100A9 via hypoxia‐inducible factor 1α (HIF1A)‐mediated pathway. S100A9 acts as a scaffold recruiting ubiquitin specific peptidase 10 and phosphoglycerate mutase family member 5 (PGAM5) to form a tripolymer, causing the deubiquitination and stabilization of PGAM5, leading to mitochondrial fission and reactive oxygen species production, thereby promoting the growth and metastasis of HCC. Higher S100A9 level in HCC tissue or in serum predicts a worse outcome for HCC patients. Collectively, this study identifies S100A9 as a key driver for post‐TACE HCC progression. Targeting S100A9 may be a promising therapeutic strategy for HCC patients.
Abalone‐Inspired Adhesive and Photo‐Responsive Microparticle Delivery Systems for Periodontal Drug Therapy
Authors: Song Chuanhui , Huang Danqing , Zhao Cheng , Zhao Yuanjin
Published: August 2022

Antibiotics provide promising strategies for treating periodontitis, while their delivery and controllable release with desired oral retention remain challenging. Here, inspired by the unique suction‐cup structures of abalones, a novel adhesive and photo‐responsive microparticle (MP) delivery system is developed to treat periodontitis through microfluidic electrospray technology. Such MPs are generated by quickly ionic cross‐linking of sodium alginate together with photo‐curing of poly(ethylene glycol) diacrylate of the distorted microfluidic droplets during their high‐speed dropping into calcium chloride solution. Attributing to their unique concave structures, the abalone‐inspired MPs exhibit desired underwater adhesion ability and stability under running water. In addition, due to the loading of antibiotics minocycline hydrochloride and near‐infrared (NIR)‐responsive black phosphorus during their fabrication, the resultant MPs can not only eradicate bacteria directly, but also realize a controllable and effective drug release upon NIR irradiation. Based on these features, it is demonstrated from in vivo periodontitis that the abalone‐inspired MPs are firmly adhesive and can controlled‐release drugs on the tooth, and thus have outstanding antibacterial efficacy against Porphyromonas gingivalis. These results indicate the particular values of the abalone‐inspired MPs for oral‐related disease treatment.
Equilibrium, DNA binding, docking, and antimicrobial studies of Ni(II) and Cu(II) chelates with 1‐(4′‐nitrobenzoyl)‐3‐thiosemicarbazide
Authors: Sandhepogu Thomas Leena Carlin , Sivan Sree Kanth , Devarakonda Annapurna Padmavathi , Berley Sireesha
Published: August 2022

Ni(II) and Cu(II) chelates of 1‐(4′‐nitrobenzoyl)‐3‐thiosemicarbazide (PNBTSC, HL) were synthesized and characterized by liquid chromatography‐mass spectrometry (LC–MS), thermogravimetric analysis (TGA), infra‐red (IR), UV–visible, and electron spin resonance (ESR) spectral techniques, which revealed the tetragonally distorted octahedral geometry around the central metal ion in both the chelates. The kinetic and thermodynamic properties were calculated using the Coats–Redfern relation. Thermal decomposition processes of chelates indicate the thermally stability of the chelates. The optimized molecular geometry, atomic charges, energies of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), and energy gap 0.11203 eV of HL have been studied by density functional theory (DFT) calculations, which revealed the soft nature and high reactivity of the compound. Equilibrium studies of the 1‐(4‐nitrobenzoyl)‐3‐thiosemicarbazide with Ni(II) ion in 70% v/v DMF‐water medium have been evaluated. The pKa value of HL was found to be 7.1, and the
values indicated the formation of 1:1 and 1:2 chelates in solution. DNA binding affinities of synthesized metal chelates with calf thymus DNA using UV absorption spectroscopy, spectro‐fluorimetry, and viscosity measurements revealed hypochromism and intercalative mode of binding. The Kb values from the absorption studies are 5.00 × 106 and 3.33 × 106 M−1, and Ksv values from fluorescence studies are 0.108 and 0.395 M−1 for chelates 1 and 2, respectively. The cleavage of supercoiled pBR33 DNA without any additives was studied using gel electrophoresis method which exhibited hydrolytic cleavage of plasmid DNA. Molecular docking studies carried out for the complexes also inferred intercalative mode of binding with DNA. The inhibition constants for HL, 1, and 2 are 107.09, 21.66, and 184.45 μM, respectively. Ligand and its metal chelates screened for antimicrobial activity against Gram positive and Gram negative bacteria revealed higher activity in chelates.
Neoantigen vaccine and neoantigen‐specific cell adoptive transfer therapy in solid tumors: Challenges and future directions
Authors: Shen Yanwei , Yu Lu , Xu Xiaoli , Yu Shaojun , Yu Zhuo
Published: August 2022

The phenomenon of tumor hierarchy and genetic instability can be explained by the “two‐hits theory” and results in the occurrence of many somatic mutations. The expression of nonsynonymous mutations results in the production of mutant proteins from tumor cells, namely tumor‐specific antigens called neoantigens. Because neoantigens do not exist in healthy cells, they have the potential to stimulate antitumor immune responses by CD4+ and CD8+ T‐cell activation without jeopardizing normal tissues. Immunotherapy has reshaped the cancer treatment paradigm in recent decades with the introduction of immune‐checkpoint blockade therapy and transgenic T‐cell receptor/chimeric antigen receptor T cells. However, these strategies performed poorly in solid tumors because of the obstacles of the immunosuppressive microenvironment caused by regulatory T cells and other suppressor cells. Therefore, other immunotherapeutic strategies are under development, such as personalized vaccines, to trigger de novo T‐cell responses against neoantigens and lead to the amplification of tumor‐specific T‐cell subclones. Neoantigen epitope prediction algorithms have enabled the detection of neoantigens and the creation of tailored neoantigen vaccines as a result of the fast development of next‐generation sequencing and cancer bioinformatics. Here we provide an overview of the current neoantigen cancer vaccines and adoptive T‐cell transfer therapy with neoantigen‐specific lymphocytes. We also discuss the challenges in developing neoantigen‐targeted immunotherapeutic strategies for cancer.
COL3A1: Potential prognostic predictor for head and neck cancer based on immune‐microenvironment alternative splicing
Authors: Shen Yuchen , Li Xinyu , Wang Deming , Zhang Liming , Li Xiao , Su Lixin , Fan Xindong , Yang Xitao
Published: August 2022

We aimed to identify a novel prognostic biomarker for head and neck squamous cell carcinoma (HNSCC) based on tumor immunology‐related alternative splicing (AS). Data for 502 HNSCC and 44 normal samples were obtained from the TCGA database and used to establish an AS‐related risk model through univariate, least absolute shrinkage, and selection operator Cox regression analyses. Fresh HNSCC and normal oral tissues were surgically obtained from 44 HNSCC patients. Western blotting and quantitative reverse transcription‐PCR were used to assess gene expression levels. Kaplan–Meier was performed to evaluate patients' overall survival (OS) rate. The CIBERSORT algorithm, single‐sample gene set enrichment analysis, and immune checkpoint analyses were performed to compare immune activities between subgroups. The risk model was established using 10 pivotal AS events first. Collagen Type III Alpha 1 Chain (COL3A1) were screened based on |log2FC| ≥ 1 and FDR < 0.05 criteria. COL3A1 expression levels in HNSCC tissues were elevated relative to normal tissues (p < 0.001). Moreover, COL3A1 was a reliable biomarker for HNSCC patients' prognostic prediction in both cohorts (p < 0.001, p = 0.0085, respectively). COL3A1 protein (p = 0.0054) and mRNA (p < 0.0001) levels were correlated with HNSCC differentiation. Furthermore, the T stage was correlated with COL3A1 expression (p = 0.043), and COL3A1 expression was an independent prognostic predictor for HNSCC patients (p = 0.006). Compared with the risk model, COL3A1 was better at evaluating immune cell infiltrations, immune activities, and immune checkpoint gene expressions of HNSCC lesions.
The GAL/GALR2 axis promotes the perineural invasion of salivary adenoid cystic carcinoma via epithelial‐to‐mesenchymal transition
Authors: Wang Jun , Yang Zihui , Liu Yuanyang , Li Huan , Yang Xiangming , Gao Wanpeng , Zhao Qi , Yang Xinjie , Wei Jianhua
Published: August 2022

Background

Perineural invasion (PNI) is a typical pathological characteristic of salivary adenoid cystic carcinoma (SACC) and other neurotrophic cancers. The mechanism of the neural microenvironment controlling tumor progression during the PNI process is unclear. In the present study, we investigated the role and molecular mechanisms of nerve‐derived neuropeptide galanin (GAL) and its receptor (GALR2) in the regulation of PNI in SACC.

Methods

Immunohistochemistry staining and clinical association studies were performed to analyze the expression of GAL and GALR2 in SACC tissues and their clinical value. Dorsal root ganglion or SH‐SY5Y cells were co‐cultured with SACC cells in vitro to simulate the interactions between the neural microenvironment and tumor cells, and a series of assays including transcriptome sequencing, Western blot, and Transwell were performed to investigate the role and molecular mechanism of GAL and GALR2 in the regulation of SACC cells. Moreover, both the in vitro and in vivo PNI models were established to assess the potential PNI‐specific therapeutic effects by blocking the GAL/GALR2 axis.

Results

GAL and GALR2 were highly expressed in SACC tissues, and were associated with PNI and poor prognosis in SACC patients (p < 0.05). Nerve‐derived GAL activated GALR2 expression in SACC cells and induced epithelial‐to‐mesenchymal transition (EMT) in SACC cells. Adding human recombinant GAL to the co‐culture system promoted the proliferation, migration, and invasion of SACC cells significantly, but inhibited the apoptosis of SACC cells. Adding M871, a specific antagonist of GALR2, significantly blocked the above effects (p < 0.05) and inhibited the PNI of SACC cells in vitro and in vivo (p < 0.05).

Conclusions

This study demonstrated that nerve‐derived GAL activated GALR2 expression, and promoted EMT in SACC cells, thereby enhancing the PNI process. Interruption of the GAL/GALR2 axis might be a novel strategy for anti‐PNI therapy for SACC.
Physicochemical Characterization of a Fern Polysaccharide from Alsophila spinulosa Leaf and Its Anti‐Aging Activity in Caenorhabditis elegans
Authors: Pei Ying‐Hong , Yan Ning‐Ning , Zhang Hui‐Fang , Zhang Shu‐Ting , Tang Zi‐Zhong , Huang Yan , Chen Tao , Feng Shi‐Ling , Ding Chun‐Bang , Yuan Shu , Yuan Ming
Published: August 2022

Alsophila spinulosa, as a rare tree fern with potential medicinal value, has attracted extensive attention. Herein, the physicochemical properties, antioxidant and anti‐aging activities of polysaccharide from A. spinulosa leaf (ALP) were investigated. ALP was composed of galactose, arabinose, glucose, rhamnose, galacturonic acid, mannose, and fucose. (1→), (1→6), and (1→2) bond types were the primary glycosidic bond in ALP. Surprisingly, ALP displayed the wonderful activity of antioxidant and anti‐aging, including excellent scavenging ability against DPPH and ABTS radicals in vitro; prolonging the life span, improving activity of antioxidative enzymes (SOD and CAT), and decreasing the level of ROS, MDA in Caenorhabditis elegans. Meanwhile, ALP promoted DAF‐16 to move into the nuclear. Overall, our results illustrated that ALP could be further developed as a functional food ingredient.
An Updated Review on Biologically Promising Natural Oxepines
Authors: Mandal Bhagirath , Karmakar Indrajit , Brahmachari Goutam
Published: August 2022

Benzo‐oxepines and dibenzo‐oxepines, a unique class of naturally occurring secondary metabolites, are distributed mainly in plants and fungi and have received much attention from phytochemists and biologists based on their fascinating structural features and health‐promoting functions. This review summarizes 100 oxepine derivatives comprising three categories: benzo‐oxepine, dibenzo‐oxepine, and pyrano‐oxepine. Studies on various structural features and pharmacological activities of oxepine derivatives promote further in‐depth research on these potent natural products. This review portrays the natural occurrence, bioactivity and biosynthesis of oxepines reported from 1984 to 2021.
Overexpression of TRIM32 promotes pancreatic β‐cell autophagic cell death through Akt/mTOR pathway under high glucose conditions
Authors: Wan Tingting , Wang Yidan , Wang Chunxu , Wang Hongjie , Li Xiudan , Li Yanbo
Published: August 2022

Type 2 diabetes mellitus (T2DM) is a growing worldwide epidemic and is characterized by progressive pancreatic β‐cell dysfunction and insulin resistance. Tripartite motif protein 32 (TRIM32) belongs to the TRIM family protein and has been shown to be involve in insulin resistance in skeletal muscle and the liver. However, the effect of TRIM32 on pancreatic β‐cell dysfunction and its mechanism remains unknown. In the current study, we found that serum TRIM32 concentrations of T2DM in patients were significantly elevated compared to those in healthy controls, which indicated that TRIM32 might be used as a diagnostic biomarker in T2DM patients. In INS‐1 cells, exposure to high glucose (HG) conditions caused a significant elevation in TRIM32 expression and TRIM32 was located in the nucleus. Overexpression of TRIM32 in INS‐1 cells exacerbated the effects of HG‐induced autophagy and impaired insulin secretion. In contrast, the silencing of TRIM32 produced the opposite effect. Furthermore, TRIM32 overexpression decreased the phosphorylation levels of Akt and mTOR under HG conditions. However, the activation of Akt/mTOR by MHY1485 reversed the effects of TRIM32 on HG‐treated INS‐1 cells. Collectively, the present results suggested that TRIM32 participates in the development of T2DM by modulating autophagic cell death and insulin secretion, which might occur through the Akt/mTOR pathway. Thus, TRIM32 might be a promising target in T2DM therapy.
RPRM deletion preserves hematopoietic regeneration by promoting EGFR‐dependent DNA repair and hematopoietic stem cell proliferation post ionizing radiation
Authors: Li Zixuan , Zhou Zhou , Tian Shuaiyu , Zhang Kailu , An Gangli , Zhang Yarui , Ma Renyuxue , Sheng Binjie , Wang Tian , Yang Hongying , Yang Lin
Published: August 2022

Reprimo (RPRM), a target gene of p53, is a known tumor suppressor. DNA damage induces RPRM, which triggers p53‐dependent G2 arrest by inhibiting cyclin B1/Cdc2 complex activation and promotes DNA damage‐induced apoptosis. RPRM negatively regulates ataxia‐telangiectasia mutated by promoting its nuclear‐cytoplasmic translocation and degradation, thus inhibiting DNA damage. Therefore, RPRM plays a crucial role in DNA damage response. Moreover, the loss of RPRM confers radioresistance in mice, which enables longer survival and less severe intestinal injury after radiation exposure. However, the role of RPRM in radiation‐induced hematopoietic system injury remains unknown. Herein, utilizing a RPRM‐knockout mouse model, we found that RPRM deletion did not affect steady‐state hematopoiesis in mice. However, RPRM knockout significantly alleviated radiation‐induced hematopoietic system injury and preserved mouse hematopoietic regeneration in hematopoietic stem cells (HSCs) against radiation‐induced DNA damage. Further mechanistic studies showed that RPRM loss significantly increased EGFR expression and phosphorylation in HSCs to activate STAT3 and DNA‐PKcs, thus promoting HSC DNA repair and proliferation. These findings reveal the critical role of RPRM in radiation‐induced hematopoietic system injury, confirming our hypothesis that RPRM may serve as a novel target for radiation protection.
Association of N‐terminal pro‐B‐type natriuretic peptide with mortality in elderly (≥80 years) patients undergoing percutaneous coronary intervention
Authors: Sager Raphael , Keller Lukas S. , Stehli Julia , Jakob Philipp , Michel Jonathan , Kasel Markus , Templin Christian , Stähli Barbara E.
Published: August 2022

Objectives

The aim of this study was to determine the role of N‐terminal pro‐B‐type natriuretic peptide (NT‐proBNP) in the prognostication of patients ≥80 years of age undergoing percutaneous coronary intervention (PCI).

Background

Elderly patients with coronary artery disease in need of PCI represent a growing patient population. Advanced risk prediction in this frail and comorbid patient population is important.

Methods

A total of 460 consecutive patients ≥80 years of age undergoing PCI for acute (ACS) or chronic coronary syndromes (CCS) at the University Hospital Zurich, Switzerland, between January 2016 and December 2018 and with available baseline NT‐proBNP levels were included in the analysis. Patients were stratified according to baseline NT‐proBNP levels. The primary endpoint was all‐cause mortality at a median follow‐up of 33 (interquartile range: 3–392) days.

Results

Median baseline NT‐proBNP levels were 1411 (457–3984) ng/L. All‐cause mortality was 7.8% in the lowest and 27.8% in the highest NT‐proBNP quartile group (p < 0.001). In patients with ACS, all‐cause mortality was 4.8% and 30.4% in the lowest and the highest NT‐proBNP quartile (p < 0.001), and corresponding rates in patients with CCS were 11.1% and 22.2% (p = 0.38). In multivariable Cox regression analysis, baseline NT‐proBNP levels were independently associated with an increased risk of all‐cause mortality (adjusted hazard ratio: 1.00, 95% confidence interval: 1.00–1.00,p = 0.04).

Conclusions

Baseline NT‐proBNP levels were identified as independent predictor of mortality in elderly (≥80 years) patients undergoing PCI. Hence, baseline NT‐proBNP allows for the identification of a high‐risk elderly patient subset.
Mechanism of BPh3‐Catalyzed N‐Methylation of Amines with CO2 and Phenylsilane: Cooperative Activation of Hydrosilane
Authors: Ratanasak Manussada , Murata Takumi , Adachi Taishin , Hasegawa Jun‐ya , Ema Tadashi
Published: August 2022

BPh3 catalyzes the N‐methylation of secondary amines and the C‐methylenation (methylene‐bridge formation between aromatic rings) of N,N‐dimethylanilines or 1‐methylindoles in the presence of CO2 and PhSiH3; these reactions proceed at 30–40 °C under solvent‐free conditions. In contrast, B(C6F5)3 shows little or no activity. 11B NMR spectra suggested the generation of [HBPh3]−. The detailed mechanism of the BPh3‐catalyzed N‐methylation of N‐methylaniline (1) with CO2 and PhSiH3 was studied by using DFT calculations. BPh3 promotes the conversion of two substrates (N‐methylaniline and CO2) into a zwitterionic carbamate to give three‐component species [Ph(Me)(H)N+CO2−⋅⋅⋅BPh3]. The carbamate and BPh3 act as the nucleophile and Lewis acid, respectively, for the activation of PhSiH3 to generate [HBPh3]−, which is used to produce key CO2‐derived species, such as silyl formate and bis(silyl)acetal, essential for the N‐methylation of 1. DFT calculations also suggested other mechanisms involving water for the generation of [HBPh3]− species.
A Web Tool for Calculating Substituent Descriptors Compatible with Hammett Sigma Constants**
Authors: Ertl Peter
Published: August 2022

The electron‐donating and ‐accepting power of organic substituents is an important parameter affecting many properties of parent molecules, most notably their reactivity and pKa of ionisable groups. These substituent properties are described by Hammett σ constants obtained by measuring ionization constants of substituted benzoic acids. Although values of the Hammett σ constants have been measured for the most common functional groups, data for many important substituents are not available. In the present study, a method to calculate substituent descriptors compatible with the Hammett σ constants using quantum‐chemically derived parameters is described. On this basis, a free web tool allowing to calculate electronic and hydrophobic substituent descriptors is made available at https://bitly.com/getsigmas.
Corporate social responsibility (CSR) performance and stakeholder engagement: Evidence from the quantity and quality of CSR disclosures
Authors: Koh Kevin , Li Heather , Tong Yen H.
Published: August 2022

With increasing stakeholders' demand for information on corporate social responsibility (CSR) performance and a growing number of firms issuing standalone CSR reports, this study examines the relation between CSR performance and the quantity and quality of CSR disclosures. Drawing on signaling and political legitimacy theories of information disclosure and using a US sample of 2774 standalone CSR reports from 2003 to 2015, we find better CSR performing firms issue longer CSR reports and provide incremental information in their CSR reports relative to their annual financial reports. Furthermore, the textual content in their CSR reports is less focused on short‐term issues, reflecting higher disclosure quality. In contrast, poor CSR performing firms tend exhibit lower disclosure quality as their CSR reports use more uncertain words. Our study contributes to the understanding of how CSR performance affect stakeholder engagement through the characteristics of textual content in standalone CSR reports.
Design of an automatic gain control loop for high speed communication
Authors: Chowdhury Sujan , Hasan Mehedi
Published: August 2022

This paper presents the design of an automatic gain control (AGC) loop for high‐speed communication systems, which can be used in wired, wireless, or optical receiver. The design is performed in 130 nm SiGe BiCMOS technology. A Gilbert cell‐based variable gain amplifier is designed, which shows approximately linear gain control with respect to the gain control voltage. The variable gain amplifier is followed by two fixed gain cascode amplifiers. Then, a full wave rectifier‐based peak detector is designed and analyzed. To reduce the peak detector error, a compensation technique is applied. Finally, an operational amplifier is designed, which is used as voltage adder and comparator. The designed AGC loop is simulated with sinusoidal and pseudorandom binary sequence (prbs) input signal with high frequency signal of 1 to 30 GHz. The simulation results of the AGC loop show that a gain tuning range of 47 dB (−7 to 40 dB) is obtained in this design. It is also seen that the reference signal can be varied from 50 to 200 mV. This AGC works in the input voltage signal range between 3 mV peak and 230 mV peak, and the power dissipation of is 79 mW.
Generalized network psychometrics of eating‐disorder psychopathology
Authors: Forbush Kelsie T. , Swanson Trevor J. , Chen Yiyang , Siew Cynthia S. Q. , Hagan Kelsey E. , Chapa Danielle A. N. , Tregarthen Jenna , Wildes Jennifer E. , Christensen Kara A.
Published: August 2022

Objective

As network models of eating disorder (ED) psychopathology become increasingly popular in modeling symptom interconnectedness and identifying potential treatment targets, it is necessary to contextualize their performance against other methods of modeling ED psychopathology and to evaluate potential ways to optimize and capitalize on their use. To accomplish these goals, we used generalized network psychometrics to estimate and compare latent variable models and network models, as well as hybrid models.

Method

We tested the structure of the Eating Pathology Symptoms Inventory (EPSI) and Eating Disorder Examination‐Questionnaire (EDE‐Q) in Recovery Record, Inc. mobile phone application users (N = 6856).

Results

Although all models fit well, results favored a hybrid latent variable and network framework, which showed that ED symptoms fit best when modeled as higher‐order constructs, rather than direct symptom‐to‐symptom connections, and when the relationships between those constructs are described as a network. Hybrid models in which latent factors were modeled as nodes within a network showed that EPSI Purging, Binge Eating, Cognitive Restraint, Body Dissatisfaction, and Excessive Exercise had high importance in the network. EDE‐Q Eating Concern and Shape Concern were also important nodes. Results showed that the EPSI network was highly stable and replicable, whereas the EDE‐Q network was not.

Discussion

Integrating latent variable and network model frameworks enables tests of centrality to identify important latent variables, such as purging, that may promote the spread of ED psychopathology throughout a network, allowing for the identification of future treatment targets.
Habitat selection in a fluctuating ground squirrel population: Density‐dependence and fitness consequences
Authors: Aliperti Jaclyn R. , Jenderseck Kimberly , Van Vuren Dirk H.
Published: August 2022

Investigating individual‐based habitat settlement decisions is a central theme in ecology, yet studies that quantify density‐dependent habitat selection or tie fitness to resource selection decisions remain rare. We quantified habitat selection in golden‐mantled ground squirrels (Callospermophilus lateralis) across two spatial scales (home‐range placement, and occurrence within the home range) by using 11 consecutive years of data on individual space use, and we used resource selection functions and multilevel modeling to address how habitat preferences may be influenced by density or linked to fitness outcomes. Squirrels preferred dry meadow over other habitat types (wet meadow, aspen, spruce, and willow) at both spatial scales. Squirrels were more likely to use dry meadow that contained shorter vegetation and vision‐enhancing prominences such as rocks (“perches”). The use of dry meadow at each scale was not influenced by changes in density. The use of dry meadow did not lead to increased litter size, pre‐hibernation mass, or survival. However, squirrels that experienced a greater number of perches or lower local densities had higher survival rates. Our results suggest that a lack of visual obstruction, probably facilitating detection of predators, drives habitat selection in this system. Surprisingly, squirrels maintained their preference for dry meadow as density increased, and they experienced reduced survival as a result. This work furthers our understanding about the causes and consequences of changes in habitat use, informing wildlife management and conservation.
Practical management of frailty in older patients with heart failure
Authors: Boureau Anne‐Sophie , Annweiler Cédric , Belmin Joël , Bouleti Claire , Chacornac Mathieu , Chuzeville Michel , David Jean‐Philippe , Jourdain Patrick , Krolak‐Salmon Pierre , Lamblin Nicolas , Paccalin Marc , Sebbag Laurent , Hanon Olivier
Published: August 2022

Aims

The heart failure (HF) prognosis in older patients remains poor with a high 5‐years mortality rate more frequently attributed to noncardiovascular causes. The complex interplay between frailty and heart failure contribute to poor health outcomes of older adults with HF independently of ejection fraction. The aim of this position paper is to propose a practical management of frailty in older patients with heart failure.

Methods

A panel of multidisciplinary experts on behalf the Heart Failure Working Group of the French Society of Cardiology and on behalf French Society of Geriatrics and Gerontology conducted a systematic literature search on the interlink between frailty and HF, met to propose an early frailty screening by non‐geriatricians and to propose ways to implement management plan of frailty. Statements were agreed by expert consensus.

Results

Clinically relevant aspects of interlink between frailty and HF have been reported to identify the population eligible for screening and the most suitable screening test(s). The frailty screening program proposed focuses on frailty model defined by an accumulation of deficits including geriatric syndromes, comorbidities, for older patients with HF in different settings of care. The management plan of frailty includes optimization of HF pharmacological treatments and non‐surgical device treatment as well as optimization of a global patient‐centred biopsychosocial blended collaborative care pathway.

Conclusion

The current manuscript provides practical recommendations on how to screen and optimize frailty management in older patients with heart failure.
Heart failure and the risk of left atrial thrombus formation in patients with atrial fibrillation or atrial flutter
Authors: Wybraniec Maciej T. , Mizia‐Szubryt Magdalena , Cichoń Małgorzata , Wrona‐Kolasa Karolina , Kapłon‐Cieślicka Agnieszka , Gawałko Monika , Budnik Monika , Uziębło‐Życzkowska Beata , Krzesiński Paweł , Starzyk Katarzyna , Gorczyca‐Głowacka Iwona , Daniłowicz‐Szymanowicz Ludmiła , Kaufmann Damian , Wójcik Maciej , Błaszczyk Robert , Hiczkiewicz Jarosław , Łojewska Katarzyna , Kosmalska Katarzyna , Fijałkowski Marcin , Szymańska Anna , Wiktorska Anna , Haberka Maciej , Kucio Michał , Michalski Błażej , Kupczyńska Karolina , Tomaszuk‐Kazberuk Anna , Wilk‐Śledziewska Katarzyna , Wachnicka‐Truty Renata , Koziński Marek , Burchardt Paweł , Mizia‐Stec Katarzyna
Published: August 2022

Aims

The aim of the study was to evaluate the prevalence of left atrial thrombus (LAT) on transoesophageal echocardiography (TOE) in patients with atrial fibrillation or atrial flutter (AF/AFl) with reference to the presence of heart failure (HF) and its subtypes.

Methods and results

The research is a sub‐study of the multicentre, prospective, observational Left Atrial Thrombus on Transoesophageal Echocardiography (LATTEE) registry, which comprised 3109 consecutive patients with AF/AFl undergoing TOE prior to direct current cardioversion or catheter ablation. TOE parameters, including presence of LAT, were compared between patients with and without HF and across different subtypes of HF, including HF with preserved (HFpEF), mid‐range (HFmrEF), and reduced ejection fraction (HFrEF). HF was diagnosed in 1336 patients (43%). HF patients had higher prevalence of LAT than non‐HF patients (12.8% vs. 4.4%; P < 0.001). LAT presence increased with more advanced type of systolic dysfunction (HFpEF vs. HFmrEF vs. HFrEF: 7.4% vs. 10.5% vs. 20.3%; P < 0.001). Univariate analysis revealed that HFrEF (odds ratio [OR] 4.13; 95% confidence interval [95% CI]: 3.13–5.46), but not HFmrEF or HFpEF, was associated with the presence of LAT. Multivariable logistic regression indicated that lower left ventricular ejection fraction (OR per 1%: 0.94; 95% CI 0.93–0.95) was an independent predictor of LAT formation. Receiver operator characteristic analysis showed LVEF ≤48% adequately predicted increased risk of LAT presence (area under the curve [AUC] 0.74; P < 0.0001).

Conclusion

The diagnosis of HFrEF, but neither HFmrEF nor HFpEF, confers a considerable risk of LAT presence despite widespread utilization of adequate anticoagulation.
Congestion in heart failure: a circulating biomarker‐based perspective. A review from the Biomarkers Working Group of the Heart Failure Association, European Society of Cardiology
Authors: Núñez Julio , de la Espriella Rafael , Rossignol Patrick , Voors Adriaan A. , Mullens Wilfried , Metra Marco , Chioncel Ovidiu , Januzzi James L. , Mueller Christian , Richards A. Mark , de Boer Rudolf A. , Thum Thomas , Arfsten Henrike , González Arantxa , Abdelhamid Magdy , Adamopoulos Stamatis , Anker Stefan D. , Gal Tuvia Ben , Biegus Jan , Cohen‐Solal Alain , Böhm Michael , Emdin Michele , Jankowska Ewa A. , Gustafsson Finn , Hill Loreena , Jaarsma Tiny , Jhund Pardeep S. , Lopatin Yuri , Lund Lars H. , Milicic Davor , Moura Brenda , Piepoli Massimo F. , Ponikowski Piotr , Rakisheva Amina , Ristic Arsen , Savarese Gianluigi , Tocchetti Carlo G. , Van Linthout Sophie , Volterrani Maurizio , Seferovic Petar , Rosano Giuseppe , Coats Andrew J.S. , Bayes‐Genis Antoni
Published: August 2022

Congestion is a cardinal sign of heart failure (HF). In the past, it was seen as a homogeneous epiphenomenon that identified patients with advanced HF. However, current evidence shows that congestion in HF varies in quantity and distribution. This updated view advocates for a congestive‐driven classification of HF according to onset (acute vs. chronic), regional distribution (systemic vs. pulmonary), compartment of distribution (intravascular vs. extravascular), and clinical vs. subclinical. Thus, this review will focus on the utility of circulating biomarkers for assessing and managing the different fluid overload phenotypes. This discussion focused on the clinical utility of the natriuretic peptides, carbohydrate antigen 125 (also called mucin 16), bio‐adrenomedullin and mid‐regional pro‐adrenomedullin, ST2 (also known as interleukin‐1 receptor‐like 1), cluster of differentiation 146, troponin, C‐terminal pro‐endothelin‐1, and parameters of haemoconcentration. The utility of circulation biomarkers on top of clinical evaluation, haemodynamics, and imaging needs to be better determined by dedicated studies. Some multiparametric frameworks in which these tools contribute to management are proposed.
Approach Toward Reversal of Chemoselectivity in Catalytic Silylation of Pyranosides
Authors: Hashimoto Hisashi , Ueda Yoshihiro , Fujimura Koki , Takasu Kiyosei , Kawabata Takeo
Published: August 2022

It is widely recognized that primary hydroxy groups show much higher reactivity than the secondary ones, especially in trialkylsilylation. Actually, DMAP‐catalyzed silylation of unprotected pyranosides gave the 6‐O‐silylate exclusively by silylation of the primary C(6)−OH. On the other hand, catalystent‐C1overcame the general tendency of silylation, and enabled the selective silylation of the secondary C(3)−OH of two β‐glucopyranosides and a β‐galactopyranoside. Although the yields of the silylation are poor at this stage, this is the first example of selective silylation of the secondary hydroxy group in the presence of the free primary C(6)−OH of pyranosides under the catalyst‐controlled conditions.
Effect of metals on the regulation of acidogenic metabolism enhancing biohydrogen and carboxylic acids production from brewery spent grains: Microbial dynamics and biochemical analysis
Authors: Sarkar Omprakash , Rova Ulrika , Christakopoulos Paul , Matsakas Leonidas
Published: August 2022

The present study reports the mixed culture acidogenic production of biohydrogen and carboxylic acids (CA) from brewery spent grains (BSG) in the presence of high concentrations of cobalt, iron, nickel, and zinc. The metals enhanced biohydrogen output by 2.39 times along with CA biosynthesis by 1.73 times. Cobalt and iron promoted the acetate and butyrate pathways, leading to the accumulation of 5.14 gCOD/L of acetic and 11.36 gCOD/L of butyric acid. The production of solvents (ethanol + butanol) was higher with zinc (4.68 gCOD/L) and cobalt (4.45 gCOD/L). A combination of all four metals further enhanced CA accumulation to 42.98 gCOD/L, thus surpassing the benefits accrued from supplementation with individual metals. Additionally, 0.36 and 0.31 mol green ammonium were obtained from protein‐rich brewery spent grain upon supplementation with iron and cobalt, respectively. Metagenomic analysis revealed the high relative abundance of Firmicutes (>90%), of which 85.02% were Clostridium, in mixed metal‐containing reactors. Finally, a significant correlation of dehydrogenase activity with CA and biohydrogen evolution was observed upon metal addition.
Simulation of the Calendering Process of NMC‐622 Cathodes for Lithium‐Ion Batteries
Authors: Schreiner David , Lindenblatt Johannes , Daub Rüdiger , Reinhart Gunther
Published: August 2022

Calendering is the final step in electrode production during the manufacturing of lithium‐ion batteries. It is a crucial process that significantly influences the electrodes’ mechanical and electrochemical properties and is decisive in defining their volumetric energy density and performance. Herein, a discrete element method modeling approach is proposed to predict the process parameters of the calendering process. In particular, the roll gap width is required for a given target porosity. For this purpose, a particle bed of 9 mm in length is compacted using a roll section enabling a deeper look into the compaction behavior of the microstructure. Six NMC‐622 electrodes with different thicknesses are produced and compacted to different porosities. In the experimental investigation, the roll gap width is set and measured allowing a simulative replica of the process. With the process simulation, the force propagation within the electrode can be observed on a particle level. Furthermore, nanoindentation measurements with NMC‐622 cathodes provide information on the densification behavior of cathodes and support the parameterization of the particle bed. The particle‐based simulation of the compaction process is experimentally validated using nanoindentation measurements on NMC‐622 cathodes.
Survey of 53 Fifth‐Generation District Heating and Cooling (5GDHC) Networks in Germany
Authors: Wirtz Marco , Schreiber Thomas , Müller Dirk
Published: August 2022

Fifth‐generation district heating and cooling (5GDHC) networks are a promising technology to decarbonize the heating and cooling supply of buildings and districts. Up to today, only a small number of 5GDHC networks have been built, mostly in Switzerland and Germany. As a result, there are substantial uncertainties and knowledge gaps in the planning and operation of 5GDHC networks. Herein, a survey is conducted among utility companies and engineering offices to collect data on 53 5GDHC systems in Germany, including technical, economic, and political key figures and design decisions. Results show that 5GDHC networks are mostly planned for small new build districts (less than 100 buildings). The most frequent heat sources are horizontal geothermal collectors (used in 23 networks) and geothermal probes (17 networks). 74% of the surveyed networks provide not only heat but also cold. Typical network temperatures are in the range of −5–20 °C. The survey results show that the price models as well as political design decisions, such as the obligation to connect to the network, vary strongly among the districts.
The BEEHAVEecotox Model—Integrating a Mechanistic Effect Module into the Honeybee Colony Model
Authors: Preuss Thomas G. , Agatz Annika , Goussen Benoit , Roeben Vanessa , Rumkee Jack , Zakharova Liubov , Thorbek Pernille
Published: August 2022

Mechanistic effect models are powerful tools for extrapolating from laboratory studies to field conditions. For bees, several good models are available that can simulate colony dynamics. Controlled and reliable experimental systems are also available to estimate the inherent toxicity of pesticides to individuals. However, there is currently no systematic and mechanistic way of linking the output of experimental ecotoxicological testing to bee models for bee risk assessment. We introduce an ecotoxicological module that mechanistically links exposure with the hazard profile of a pesticide for individual honeybees so that colony effects emerge. This mechanistic link allows the translation of results from standard laboratory studies to relevant parameters and processes for simulating bee colony dynamics. The module was integrated into the state-of-the-art honeybee model BEEHAVE. For the integration, BEEHAVE was adapted to mechanistically link the exposure and effects on different cohorts to colony dynamics. The BEEHAVEecotox model was tested against semifield (tunnel) studies, which were deemed the best study type to test whether BEEHAVEecotox predicted realistic effect sizes under controlled conditions. Two pesticides used as toxic standards were chosen for this validation to represent two different modes of action: acute mortality of foragers and chronic brood effects. The ecotoxicological module was able to predict effect sizes in the tunnel studies based on information from standard laboratory tests. In conclusion, the BEEHAVEecotox model is an excellent tool to be used for honeybee risk assessment, interpretation of field and semifield studies, and exploring the efficiency of different mitigation measures. The principles for exposure and effect modules are portable and could be used for any well-constructed honeybee model. Environ Toxicol Chem 2022;41:2870–2882. © 2022 Bayer AG & Sygenta, et al. Environmental Toxicology and Chemistry published by Wiley Periodicals LLC on behalf of SETAC.
Development of a Site-Specific Guideline Value for Copper and Aquatic Life in Tropical Freshwaters of Low Hardness
Authors: Trenfield Melanie A. , Walker Samantha L. , Tanneberger Claudia , Kleinhenz Linda S. , Harford Andrew J.
Published: August 2022

Copper (Cu) is a contaminant of potential concern for a uranium mine whose receiving waters are in the World Heritage–listed Kakadu National Park in northern Australia. The physicochemical characteristics of the freshwaters in this region enhance metal bioavailability and toxicity. Seven tropical species were used to assess the chronic toxicity of Cu in extremely soft freshwater from a creek upstream of the mine. Sensitivity to Cu was as follows: Moinodaphnia macleayi > Chlorella sp. > Velesunio sp. > Hydra viridissima > Amerianna cumingi > Lemna aequinoctialis > Mogurnda mogurnda. The 10% effect concentrations (EC10s) ranged from 1.0 µg/L Cu for the cladoceran Moinodaphnia macleayi to 9.6 µg/L for the fish M. mogurnda. The EC50s ranged from 6.6 µg/L Cu for the mussel Velesunio sp. to 22.5 µg/L Cu for M. mogurnda. Geochemical modeling predicted Cu to be strongly bound to fulvic acid (80%–99%) and of low bioavailability (0.02%–11.5%) under these conditions. Protective concentrations (PCs) were derived from a species sensitivity distribution for the local biota. The 99% PC (PC99), PC95, PC90, and PC80 values were 0.5, 0.8, 1.0, and 1.5 µg/L Cu, respectively. These threshold values suggest that the current Australian and New Zealand default national 99% protection guideline value for Cu (1.0 µg/L) would not provide adequate protection in freshwaters of low hardness, particularly for this area of high conservation value. The continuous criterion concentration predicted by the Cu biotic ligand model for conditions of low pH (6.1), low dissolved organic carbon (2.5 mg/L), low hardness (3.3 mg/L), and 27 °C was 0.48 µg/L Cu, comparable with the PC99. Consideration of the natural water quality conditions of a site is paramount for protective water quality guidelines. Environ Toxicol Chem 2022;41:2808–2821. © 2022 Commonwealth of Australia. Environmental Toxicology and Chemistry © 2022 SETAC.