bluuebunny/crossref_metadata_2025 huggingface dataset:
The Pseudo‐Natural Product Tafbromin Selectively Targets the TAF1 Bromodomain 2
Authors: Patil Sohan , Cremosnik Gregor , Dötsch Lara , Flegel Jana , Schulte Britta , Maier Kerstin C. , Žumer Kristina , Cramer Patrick , Janning Petra , Sievers Sonja , Ziegler Slava , Waldmann Herbert
Published: May 2024

Phenotypic assays detect small‐molecule bioactivity at functionally relevant cellular sites, and inherently cover a variety of targets and mechanisms of action. They can uncover new small molecule‐target pairs and may give rise to novel biological insights. By means of an osteoblast differentiation assay which employs a Hedgehog (Hh) signaling agonist as stimulus and which monitors an endogenous marker for osteoblasts, we identified a pyrrolo[3,4‐g]quinoline (PQ) pseudo‐natural product (PNP) class of osteogenesis inhibitors. The most potent PQ, termed Tafbromin, impairs canonical Hh signaling and modulates osteoblast differentiation through binding to the bromodomain 2 of the TATA‐box binding protein‐associated factor 1 (TAF1). Tafbromin is the most selective TAF1 bromodomain 2 ligand and promises to be an invaluable tool for the study of biological processes mediated by TAF1(2) bromodomains.
High‐performance thermoplastic toughener for bismaleimide resin: Feature application of reactive polyarylether ketone bearing propenyl group
Authors: Wang ChuanHao , Huang XiaoHua , Wang HongHua , Zhou GuangYuan
Published: May 2024

The introduction of reactive groups into thermoplastic tougheners can overcome the phase separation problem between conventional thermoplastic resins and thermosetting resins, thereby improving the compatibility between the two phases and significantly enhancing the materials' toughness. In this study, a series of polyaryletherketone (RPEK‐C) copolymers with a molecular backbone containing reactive propenyl and controllable groups are prepared. Through blending different amounts and different reaction group contents of thermoplastic resins into the N,N'‐（4,4'‐methylenediphenyl) dimaleimide(BDM)/2,2′‐diallylbisphenol A (DABPA) system, all of them show a homogeneous phase instead of separation phase after curing, and the impact toughness is improved to different degrees. When RPEK‐C‐10 with 7.5 phr is added, the impact strength of the toughened BDM/DABPA can be increased up to 172.5%. Compared with the nonactive PEK‐C, active groups of RPEK‐C can react with BDM, playing a role in “anchoring” the thermoplastic molecular chains. The toughening mechanism of BDM/DABPA with RPEK‐C participating is discussed. This study shows that polyaryletherketones with functional active group have great potential application in high‐end toughening fields.
The inhibitory impact of Schisandrin on inflammation and oxidative stress alleviates LPS‐induced acute kidney injury
Authors: Liu Xinyao , Huang Qiuxia , Li Wenqi , Yu Jinjin , Yu Jiabao , Yang Yajie , Song Huixin , Liu Yang , Niu Xiaofeng , Li Weifeng
Published: May 2024

Inflammation and oxidative stress (OS) are the major pathogenic characteristics of acute kidney injury (AKI). Studies have shown that Schisandrin (Sch) could regulate inflammatory disease. However, the function and mechanism of Sch in AKI progression are still unknown. Here, we investigated Sch's potential effects and mechanism on mice's renal damage and macrophages induced by lipopolysaccharide (LPS). Sch decreased LPS‐induced inflammatory factor production while increasing the activity of related antioxidant enzymes in macrophages and mouse kidney tissues. Hematoxylin and eosin staining revealed that Sch may have the ability to profoundly inhibit inflammatory cell invasion and tissue damage caused by LPS in renal tissue. Furthermore, Western blot and immunohistochemical studies showed that Sch exerted its effects mainly through up‐regulation of nuclear factor erythroid 2‐related factor 2/heme oxygenase‐1 and inhibition of Toll‐like receptor 4‒mitogen‐activated protein kinases/nuclear factor‐kappa B pathways. Collectively, this study illustrates that Sch suppresses LPS‐stimulated AKI by descending inflammation and OS, illuminating prospective AKI treatment options.
Catechol‐induced covalent modifications modulate the aggregation tendency of α‐synuclein: An in‐solution and in‐silico study
Authors: Inciardi Ilenia , Rizzotto Elena , Gregoris Francesco , Fongaro Benedetta , Sosic Alice , Minervini Giovanni , Polverino de Laureto Patrizia
Published: May 2024

Parkinson's disease (PD) stands as a challenging neurodegenerative condition characterized by the emergence of Lewy Bodies (LBs), intracellular inclusions within dopaminergic neurons. These LBs harbor various proteins, prominently including α‐Synuclein (Syn) aggregates, implicated in disease pathology. A promising avenue in PD treatment involves targeting Syn aggregation. Recent findings from our research have shown that 3,4‐dihydroxyphenylacetic acid (DOPAC) and 3,4‐dihydroxyphenylethanol (DOPET) possess the ability to impede the formation of Syn fibrils by disrupting the aggregation process. Notably, these compounds primarily engage in noncovalent interactions with the protein, leading to the formation of off‐pathway oligomers that deter fibril growth. Through proteolysis studies and mass spectrometry (MS) analysis, we have identified potential covalent modifications of Syn in the presence of DOPAC, although the exact site remains elusive. Employing molecular dynamics simulations, we delved into how DOPAC‐induced covalent alterations might affect the mechanism of Syn aggregation. Our findings indicate that the addition of a covalent adduct on certain residues enhances fibril flexibility without compromising its secondary structure stability. Furthermore, in the monomeric state, the modified residue fosters novel bonding interactions, thereby influencing long‐range interactions between the N‐ and C‐termini of the protein.
Exploring Potential Targets and Pathways of Toxicity Attenuation Through Serum Pharmacochemistry and Network Pharmacology in the Processing of Aconiti Lateralis Radix Praeparata
Authors: Lei Huibo , Zhang Hongli , Yu Yating , Yu Xiaoyan , Guo Meili , Yuan Yongfang
Published: May 2024

Aconiti Lateralis Radix Praeparata (Fuzi, FZ) is a frequently utilized traditional Chinese medicine (TCM) in clinical settings. However, its toxic and side effects, particularly cardiac injury, are apparent, necessitating processing before use. To investigate the mechanism of toxicity induced by absorbed components and the mitigating effect of processed FZ, we established a comprehensive method combining serum pharmacochemistry and a network pharmacology approach. In total, 31 chemical components were identified in the plasma, with a general decrease in response intensity observed for these components in processed FZ. Subsequently, four components were selected for network pharmacology analysis. This analysis revealed 150 drug action targets and identified 1162 cardiac toxicity targets. Through intersection analysis, 41 key targets related to cardiac toxicity were identified, along with 9 significant Kyoto Encyclopedia of Genes and Genomes (KEGG) pathways. The most critical targets identified were AKT1, MTOR, and PARP1. The key biological pathways implicated were adrenergic signaling in cardiomyocytes, proteoglycans in cancer, and the calcium signaling pathway. Significant differences were observed in histological staining and biochemical indicators in the cardiac tissue of rats treated with FZ, indicating that processing could indeed reduce its cardiotoxicity. Indeed, this article presents a valuable strategy for elucidating the toxification mechanism of toxic TCM.
Adverse childhood experiences and smoking status in children: A systematic review and meta‐analysis
Authors: Amiri Sohrab , Taridashti Sarvenaz , Khan Moien A. B.
Published: May 2024

Adverse childhood experiences are a factor that can have a broad impact on different dimensions of health in different eras. This research aimed to investigate the relationship between adverse childhood experiences and smoking in children through a systematic review and meta‐analysis. Three databases, including PubMed, Web of Science and Scopus, were selected for manuscript searches. These three databases were searched until July 2022. This search was limited to English. For this study, the odds ratio or risk ratio and 95% confidence interval were extracted. The odds ratio pool was performed using the random‐effects method reported. An analysis was done based on the types of adverse childhood experiences and an analysis based on sex. The year of publication of the earliest and last publication included in this analysis was, respectively, 2003 and 2022. After screening the manuscripts, finally, 39 studies remained for this study. Adverse childhood experiences are associated with an increased risk of smoking in children [odds ratio 1.69; CI = 1.55–1.85; z = 11.80; p < 0.001; I2 = 92.6%]. Components of adverse childhood experiences, including emotional abuse, emotional neglect, physical abuse, physical maltreatment and physical neglect, were associated with increased smoking. The present study showed that adverse childhood experiences provide a context that increases the possibility of smoking in children. It is necessary to pay attention to the dimensions of health and behaviour in this group.
What factors influence termination behaviour on freemium platforms? An empirical analysis of the termination probability among paying users
Authors: Lehmann‐Zschunke Nina
Published: May 2024

Because of growing digitalization, consumers are confronted with more and more new technologies. Digital ecosystems and digital platforms are of great importance in this context. One possibility for monetizing the services offered on digital platforms is the freemium pricing model. In light of increasing competition, it is important for platform operators to know as much as possible about the usage behaviour of their consumers. In particular, they need to know what factors influence the termination behaviour of paying users. The empirical study is based on data from 20,319 paying users of a freemium platform that offers information on equestrian sports. Using a logistic regression, several possible influencing factors on the probability of termination are examined. Among other things, the study shows that the termination probability is greater if the paying user has chosen a shorter subscription. Users who have already terminated their subscription before their current one are also at greater risk of churn. Premium users with high levels of involvement and members who receive notifications about new content on the platform are less likely to quit. The number of video views is also negatively related to the termination probability. Freemium providers can use this information to predict terminations and take appropriate action, such as special offers for users at risk of termination.
Giant pedunculated hepatic hemangioma accompanied by a 10‐year history of taking oral contraceptive: A case report and literature review
Authors: Samidoust Pirouz , Moayerifar Maziar , Mohammadian Maede , Zamani Athar , Jafari Maryam , Moayerifar Mani , Kalavari Fakhrieh , Foroughifar Mahta
Published: May 2024

Key Clinical Message

Giant pedunculated hepatic hemangiomas, mostly seen in women, are considered a rare type of giant hepatic hemangioma, with challenging diagnosis. Unlike other types of liver hemangiomas, they can manifest different kinds of symptoms, and are prone to life‐threatening manifestations like rupture or torsion.

Hemangioma is the most common benign liver primary tumor. Hepatic hemangioma >4 cm (some studies suggest >10 cm) is referred to as a giant hemangioma. Although hepatic hemangioma does not manifest symptoms in most cases, a giant hepatic hemangioma can manifest different kinds of symptoms. Giant pedunculated hepatic hemangiomas are considered a rare type of giant hepatic hemangioma, with challenging diagnosis, as the thin pedicle could be hard to be detected on imaging. A 41‐year‐old woman was admitted to our hospital, with dull discomfort of the right upper quadrant and epigastric region and early satiety for the past 7 months, with the history of taking oral contraceptive (OCP) for 10 years. Ultrasound and computed tomography revealed a 130 × 124 × 76 mm solid mass, with central cystic lesion, located in the midline of the epigastric region, attaching to the inferior surface of the third segment of the left lobe of the liver. Due to the potential risk for torsion, and rupture of the hemangioma, the management of the patient proceeded to surgical excision. Pathological examination of the specimen confirmed the diagnosis of hepatic hemangioma. Giant pedunculated hepatic hemangioma is a rare benign tumor. It demonstrates higher incidence rate in women, as some hemangiomas have estrogen receptors, and estrogen can lead to endothelial cell proliferation and organization in vascular structure. Most hemangiomas do not express any symptoms; therefore, no treatment is needed except for the patients who manifest symptoms, or in giant pedunculated hemangiomas, as they are prone to rupture or torsion. In this review most cases were female, and most of them presented with abdominal pain, in most cases the tumor located in the left lobe of the liver. Almost all the reviewed cases underwent surgery. Giant hepatic hemangioma is a differential diagnosis of palpable mass, or other symptoms of the right upper quadrant, and epigastric region specially in women taking OCP. Imaging is needed to rule out these tumors, and most often, pedunculated hemangioma is harder to be defined on imaging. It requires surgery because of the risk of acute problems, such as torsion and rupture.
Significant Promotional Effect of Nb Doping in Bifunctional Pd/WOx Nanocatalysts on One‐Step Benzene Hydroalkylation
Authors: Zhang Ming , Fan Guoli , Li Feng
Published: May 2024

The development of high‐efficiency heterogeneous bifunctional metal‐acid catalysts with an appropriate metal‐acid balance for the production of cyclohexylbenzene (CHB) via the one‐step tandem benzene hydroalkylation still faces a dilemma because of the difficulty in inhibiting the over hydrogenation of benzene substrate and cyclohexene intermediate and controlling target product selectivity. In this study, Nb‐doped WOx supported Pd nanocatalysts were developed. It has been shown that doping Nb into WOx supports altered surface properties and microstructures of catalysts, resulting in the generation of more surface acidic sites and defective W−Ov−Nb structures (Ov: oxygen vacancies). As‐constructed Pd‐based nanocatalyst with only 0.1 wt % Pd loading and a Nb/(Nb+W) molar ratio of 0.25 exhibited superior catalytic benzene hydroalkylation performance to undoped supported Pd catalyst, with a much higher yield of CHB (35.6 %) at 220 °C. It was authenticated that highly dispersed Pd sites facilitated the dissociation of hydrogen molecules, defective W−Ov−Nb structures were conductive to the surface transfer of active hydrogen species, a large number of acidic sites favored benzene/cyclohexene intermediate adsorption, and abundant Brønsted acidic sites promoted the alkylation between cyclohexene intermediate formed and benzene. Accordingly, excellent cooperative catalysis between Pd sites, acidic sites, and oxygen vacancies contributed to improved catalytic performance of Nb‐doped WOx supported Pd catalysts in benzene hydroalkylation. This research presents an alternative for the creation of low‐cost practical bifunctional metal‐acid catalysts for highly efficient benzene hydroalkylation.
Efficient Desulfonylation of Alkenyl Sulfones Enabled by Cu‐Catalysis
Authors: Park Dohyun , Lim Minsoo , Yun Jaesook
Published: May 2024

This study reported an efficient and operationally simple desulfonylation method. A one‐pot protoboration‐desulfonylation of alkenyl sulfones with various sulfone heads under copper catalysis using diboron, and an alkoxide base in DMF afforded high yields of the corresponding alkenes. This reaction operates well in the presence of water and air for unsaturated sulfones with an aryl or alkyl substituent and for widely used phenyl and other sulfonyl families. Use of ligand is not necessary and byproducts from the reaction are relatively benign.
Graphene Nanoplatelets/Polylactic Acid Conductive Polymer Composites: Tensile, Thermal and Electrical Properties
Authors: Cheong Kim Ling , Pang Ming Meng , Low Jiun Hor , Tshai Kim Yeow , Koay Seong Chun , Wong Wai Yin , Ch'ng Shiau Ying , Buys Yose Fachmi
Published: May 2024

Conductive polymer composites (CPC) are gaining increasing popularity due to their unique characteristics, which include light weight and the ability to conduct electricity. In this work, CPC were prepared by blending the polylactic acid (PLA) with a conductive filler, graphene nanoplatelets (GNP), at dosages ranging from 1 to 12 wt % using an internal mixer. The hot press machine was used to compress the CPC into thin sheet, and subsequently characterized for tensile, thermal, and electrical properties. The results showed that the addition of GNP at 7 wt % (percolation threshold) successfully transformed the PLA into an electrically conductive material. The tensile modulus increased with added GNP, but elongation at break and tensile strength exhibited an opposite trend. The incorporation of GNP also enhanced the composite's thermal stability.
PdNiONF−Borophene Nanocomposite as a Promising Catalyst for Ethanol Electro‐Oxidation Reaction
Authors: Mabhulusa Wendy , Sekhosana Kutloano Edward , Fuku Xolile
Published: May 2024

An electrocatalyst decorated with nickel oxide nanoflower and borophene (PdNiONF/B) has been presented as a possible catalyst for the ethanol oxidation reaction (EOR) in alkaline media. The crystal microstructure, composition, and morphology of the product were analyzed by using X‐ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), Transmission electron microscopy (TEM) and Energy‐dispersive X‐ray spectroscopy (EDS). The catalytic activity of the PdNiONF/B for ethanol electrooxidation was assessed by using electrochemical impedance spectroscopy, cyclic voltammetry, and chronoamperometry. PdNiONF/B shows a high current at 0.12 mA as compared to palladium on carbon (Pd/C) and palladium on borophene (Pd/B) in 2 M of NaOH+ 2 M of EtOH. In addition, PdNiONF/B is stable and more tolerant of impurities. This observation suggests that PdNiONF/B possesses a better catalytic behavior. The ratio of the backward peak current (Ibwd) to the forward peak current (Ifwd) (Ibwd/Ifwd) in a 2 M of NaOH+2 M of EtOH is equal to (Ibwd/Ifwd) 1.0 V vs. Ag|AgCl for PdNiONF/B catalyst. This ratio indicates that PdNiONF/B has an excellent tolerance to ethanol intermediate species poisoning.
Photothermal‐boosted flexible rechargeable zinc‐air battery based on Ni‐doped Mn3O4 with excellent low‐temperature adaptability
Authors: Guo Wengai , Gu Fan , Chen Qilin , Fu Kexuan , Zhong Yuqing , Lv Jing‐Jing , Pan Shuang , Chen Yihuang
Published: May 2024

As a promising flexible energy source for next‐generation emerging electronic devices, the temperature adaptability and low‐temperature performance retention of flexible zinc‐air batteries (ZABs) remain a great challenge for their practical application. Herein, we report photothermal‐promoted aqueous and flexible ZABs with enhanced performance under a wide temperature range via using Ni‐doped Mn3O4/N‐doped reduced graphene oxide (denoted as Ni‐Mn3O4/N‐rGO) nanohybrids as bifunctional electrocatalysts. Upon being exposed to near‐infrared light, the Ni‐Mn3O4/N‐rGO exhibited a powerful photothermal effect, resulting in localized and immediate heating of the electrode. Such effects led to increased active sites, improved electrical conductivity, enhanced release of bubbles, and promoted surface reconstruction of the electrode catalyst as corroborated by simulation and operando Raman. Consequently, the catalytic performance was boosted, manifesting a superior activity indicator ΔE of 0.685 V with excellent durability. As expected, the corresponding photothermal‐assisted rechargeable ZABs possessed an excellent maximum power density (e.g., 78.76 mW cm−2 at −10°C), superb cycling stability (e.g., over 430 cycles at −10°C), and excellent flexibility from 25°C to subzero temperature. Our work opens up new possibilities for the development of all‐climate flexible electronic devices.
Applications of Metals and Metal Compounds in Improving the Sensitivity of Microfluidic Biosensors – A Review
Authors: Zhang Taiyi , Dong Xuezhen , Gao Xing , Yang Yujing , Song Weidu , Song Jike , Bi Hongsheng , Guo Yurong , Song Jibin
Published: May 2024

The enhancement of detection sensitivity in microfluidic sensors has been a continuously explored field. Initially, many strategies for sensitivity improvement involved introducing enzyme cascade reactions, but enzyme‐based reactions posed challenges in terms of cost, stability, and storage. Therefore, there is an urgent need to explore enzyme‐free cascade amplification methods, which are crucial for expanding the application range and improving detection stability. Metal or metal compound nanomaterials have gained great attention in the exploitation of microfluidic sensors due to their ease of preparation, storage, and lower cost. The unique physical properties of metallic nanomaterials, including surface plasmon resonance, surface‐enhanced Raman scattering, metal‐enhanced fluorescence, and surface‐enhanced infrared absorption, contribute significantly to enhancing detection capabilities. The metal‐based catalytic nanomaterials, exemplified by Fe3O4 nanoparticles and metal‐organic frameworks, are considered viable alternatives to biological enzymes due to their excellent performance. Herein, we provide a detailed overview of the applications of metals and metal compounds in improving the sensitivity of microfluidic biosensors. This review not only highlights the current developments but also critically analyzes the challenges encountered in this field. Furthermore, it outlines potential directions for future research, contributing to the ongoing development of microfluidic biosensors with improved detection sensitivity.
Customizing Cerium Oxide Particle Synthesis with Hybrid Polyion Complex Templates for Enhanced Oxidation Performance in Photo‐Fenton Processes
Authors: Peng Liming , Benoît‐Marquié Florence , Marty Jean‐Daniel
Published: May 2024

Hybrid poly‐ion complexes were synthesized through the complexation of a double hydrophilic copolymer with Ce(III) ions. These colloids act as reservoirs for cerium ions, enabling the synthesis of cerium‐based Prussian blue nanoparticles with a cubic structure, a narrow size distribution around 100 nm, and good colloidal stability in water. Upon high‐temperature calcination, these nanoparticles are transformed into a cerium/iron‐based metal oxide catalyst (CeO2/Fe2O3). The resultant composite catalyst demonstrates superior performance in the photo‐Fenton oxidation of methylene blue pollutants, achieving a conversion efficiency that rivals other metal‐based oxides and cerium‐based catalysts.
Redox Properties of Mn(III)porphyrins in Hyaluronan Oxidative Degradation: Single Electron Transfer Mechanism
Authors: Valachová Katarína , Moura Nuno M. M. , Šoltés Ladislav
Published: May 2024

Cationic Mn(III)‐meso‐tetraarylporphyrin derivatives, substituted in para position with different size alkyl chains, were investigated to function as antioxidants in free‐radical degradation of high‐molar‐mass hyaluronan by the methods of rotational viscometry and oximetry. The results of rotational viscometry showed that MnTM‐4‐PyP5+, MnTE‐4‐PyP5+, MnTPr‐4‐PyP5+, MnTPen‐4‐PyP5+ and MnTHep‐4‐PyP5+ showed high efficiency in decomposing H2O2, and reducing of peroxidized hyaluronan. When using oxygen electrode, MnTE‐4‐PyP5+, MnTPr‐4‐PyP5+, MnTPen‐4‐PyP5+, and MnTHep‐4‐PyP5+ applied to function as protective antioxidants in hyaluronan degradation, the uptake of dissolved oxygen from the reaction milieu was rapid, followed by continual increase in oxygen concentration up to the end of the measurement. However, when especially MnTE‐4‐PyP5+, MnTPr‐4‐PyP5+, and MnTPen‐4‐PyP5+ were examined as hyaluronan chain‐breaking antioxidants, after short‐term dissolved oxygen uptake, almost no increase in oxygen concentration was shown.
Macromolecular Nano‐Assemblies for Enhancing the Effect of Oxygen‐Dependent Photodynamic Therapy Against Hypoxic Tumors
Authors: Zhang Peipei , Cheng Meng , Levi‐Kalisman Yael , Raviv Uri , Xu Yichun , Han Junsong , Dou Hongjing
Published: May 2024

In oxygen (O2)‐dependent photodynamic therapy (PDT), photosensitizers absorb light energy, which is then transferred to ambient O2 and subsequently generates cytotoxic singlet oxygen (1O2). Therefore, the availability of O2 and the utilization efficiency of generated 1O2 are two significant factors that influence the effectiveness of PDT. However, tumor microenvironments (TMEs) characterized by hypoxia and limited utilization efficiency of 1O2 resulting from its short half‐life and short diffusion distance significantly restrict the applicability of PDT for hypoxic tumors. To address these challenges, numerous macromolecular nano‐assemblies (MNAs) have been designed to relieve hypoxia, utilize hypoxia or enhance the utilization efficiency of 1O2. Herein, we provide a comprehensive review on recent advancements achieved with MNAs in enhancing the effectiveness of O2‐dependent PDT against hypoxic tumors.
Heterogeneous Photocatalytic C(sp2)−H Activation of Formate for Hydrocarboxylation of Alkenes
Authors: Lu Xingkai , Li Yan , He Xinyuan , Song Pengfei , Chai Zhigang
Published: May 2024

Light‐driven carboxylation offers a promising approach for synthesizing valuable fine chemicals under mild conditions. Here we disclose a heterogeneous photocatalytic strategy of C(sp2)−H activation of formate for hydrocarboxylation of alkenes over zinc indium sulfide (ZnIn2S4) under visible light. This protocol functions well with a variety of substituted styrenes with good to excellent yields; it also works for unactivated alkenes albeit with lower yields. Mechanistic studies confirm the existence of CO2⋅− as a key intermediate. It was found that C(sp2)−H activation of formate is induced by S⋅ species on the surface of ZnIn2S4 via hydrogen atom transfer (HAT) instead of a photogenerated hole oxidation mechanism. Moreover, both cleavage of the C(sp2)−H of HCOO− and formation of a benzylic anion were found to be involved in the rate‐determining step for the hydrocarboxylation of styrene.
Covalent organic framework‐derived Fe, Co‐nitrogen codoped carbon as a bifunctional electrocatalyst for rechargeable efficient Zn–air batteries
Authors: Chen Zhanpeng , Jiang Jiabi , Jing Mingjun , Bai Yansong , Zhang Xiaoyan , Deng Wenhui , Wu Yufeng , Chen Fang , Yi Mingguang , Yang Meixia , Xu Xinkai , Wu Tianjing , Zhang Yang , Wang Xianyou
Published: May 2024

The development of cathode materials with controllable physicochemical structures and explicit catalytic sites is important in rechargeable Zn–air batteries (ZABs). Covalent organic frameworks (COFs) have garnered increasing attention owing to their facile synthesis methods, ordered pore structure, and selectivity of functional groups. However, the sluggish kinetics of oxygen evolution reaction (OER) or oxygen reduction reaction (ORR) inhibit their practical applications in ZABs. Herein, nucleophilic substitution is adopted to synthesize pyridine bi‐triazine covalent organic framework (denoted as O‐COF), and meanwhile, ionothermal conversion synthesis is employed to load MOx (M=Fe, Co) onto carbon nanosheet (named as FeCo@NC) to modulate the electronic structure. The Fe, Co‐N codoped carbon material possesses a large portion of pyridinic N and M‐N, high graphitization, and a larger BET surface area. An outstanding bifunctional activity has been exhibited in FeCo@NC, which provides a small voltage at 10 mA cm−2 for OER (E10 = 1.67 V) and a remarkable half‐wave voltage for ORR (E1/2 = 0.86 V). More impressively, when assembling ZABs, it displays notable rate performance, significant specific capacity (783.9 mAh gZn−1), and satisfactory long‐term endurance. This method of regulating covalent organic framework and ionothermal synthesis can be extended to design diverse catalysts.
Synergetic Responses of Multiple Functions Induced by Phase Transition in Molecular Materials
Authors: Gui Ling‐Ao , Zhang Yi‐Fan , Peng Yan , Hu Zhao‐Bo , Song You
Published: May 2024

Materials that integrate magnetism, electricity and luminescence can not only improve the operational efficiency of devices, but also potentially generate new functions through their coupling. Therefore, multifunctional synergistic effects have broad application prospects in fields such as optoelectronic devices, information storage and processing, and quantum computing. However, in the research field of molecular materials, there are few reports on the synergistic multifunctional properties. The main reason is that there is insufficient awareness of how to obtain such material. In this brief review, we summarized the molecular materials with this characteristic. The structural phase transition of substances will cause changes in their physical properties, as the electronic configurations of the active unit in different structural phases are different. Therefore, we will classify and describe the multifunctional synergistic complexes based on the structural factors that cause the first‐order phase transition of the complexes. This enables us to quickly screen complexes with synergistic responses to these properties through structural phase transitions, providing ideas for studying the synergistic response of physical properties in molecular materials.
Theoretical Rotational and Vibrational Spectral Data for the Hypermagnesium Oxide Species Mg2O and Mg2O+
Authors: Flint Athena R. , Westbrook Brent R. , Fortenberry Ryan C.
Published: May 2024

While magnesium is astronomically observed in small molecules, it largely serves as a contributor to silicate grains, though how these grains form is not well‐understood. The smallest hypermagnesium oxide compounds (Mg
O/Mg
O
) may play a role in silicate formation, but little vibrational reference data exist. As such, anharmonic spectroscopic data are computed for
Mg
O,
Mg
O, and
Mg
O
using quartic force fields (QFFs). Explicitly‐correlated coupled‐cluster QFFs for the neutral species perform well, implying that full multireference treatment may not be necessary for such systems if enough electron correlation is included. Equation‐of‐motion ionization potential (EOMIP) methods for
Mg
O
QFFs circumvent previous symmetry breaking issues even in explicitly‐correlated coupled‐cluster results, motivating the need for EOMIP treatments at minimum for such systems. All three species are found to have high‐intensity vibrational frequencies. Even so, the highly intense frequency (
Mg
O: 894.7 cm−1/11.18 μm;
Mg
O: 915.0 cm−1/10.91 μm) for either neutral state may be astronomically obscured by the polycyclic aromatic hydrocarbon 11.2 μm band. Mg
O
may be less susceptible to such obfuscation, and its
intensity is computed to be a massive 4793 km mol−1.
A preliminary study on calcifying nanoparticles in dental plaque: Isolation, characterization, and potential mineralization mechanism
Authors: Wang Siwei , Yang Lan , Bai Guohui , Gu Yu , Fan Qin , Guan Xiaoyan , Yuan Jie , Liu Jianguo
Published: May 2024

Objectives

Calcifying nanoparticles (CNPs), referred to as nanobacteria (NB), are recognized to be associated with ectopic calcification. This study aims to isolate and culture CNPs from the dental plaque of patients with periodontal disease and investigate their possible role in unravelling the aetiology of periodontal disease.

Material and Methods

Supragingival and subgingival plaques were sampled from 30 periodontitis patients for CNPs isolation and culture. Alkaline phosphatase (ALP) content changes were tracked over time. Positive samples underwent thorough morphological identification via hematoxylin and eosin (HE) staining, Alizarin red S (ARS), and transmission electron microscopy (TEM). The chemical composition of CNPs analysis involved calcium (Ca) and phosphorus (P) content determination, Fourier transform infrared spectroscopy (FTIR), and X‐ray diffraction (XRD).

Results

The subgingival plaque dental group exhibited a higher CNPs isolation rate at 36.67% (11/30) compared to the supragingival dental plaque group at 66.67% (20/30). ALP activity varied among the positive, negative and control groups. Morphological observation characterized the CNPs as round, oval, and ellipsoid particles with Ca deposits. Chemical analysis revealed the Ca/P ratio was 0.6753. Hydroxyl, methyl, carbonate, phosphate, hydrogen phosphate, and dihydrogen phosphate were detected by FTIR; the main chemical components detected by XRD were hydroxyapatite and tricalcium phosphate.

Conclusion

CNPs were found in periodontitis‐related dental plaque and exhibited the potential to develop calcified structures resembling dental calculus. However, the potential involvement of ALP in CNPs formation requires deeper exploration, as does the precise nature of its role and the interrelation with periodontitis demand a further comprehensive investigation.
Green synthesis of silver nanoparticles and evaluation of their effects on the Porphyromonas gingivalis bacterial biofilm formation
Authors: Hedayatipanah Morad , Gholami Leila , Farmany Abbas , Alikhani Mohammad Yusef , Hooshyarfard Amirarsalan , Hashemiyan Fahime Sadat
Published: May 2024

Objective

This study aimed to evaluate the impact of silver nanoparticles (AgNPs) synthesized from propolis on the formation of Porphyromonas gingivalis biofilms.

Material and Methods

AgNPs were synthesized from propolis, and their inhibitory effect on P. gingivalis biofilm formation was assessed. Different concentrations of AgNPs (0.1%, 0.3%, and 0.5%) were tested to determine the dose‐dependent antibacterial activity.

Results

The results of this study indicated that AgNPs exhibited an inhibitory effect on P. gingivalis biofilm formation. The antibacterial activity of AgNPs was dose‐dependent, with concentrations of 0.1%, 0.3%, and 0.5% showing effectiveness. Notably, the concentration of 0.5% demonstrated the most significant anti‐biofilm formation activity.

Conclusion

The results of this study suggest that AgNPs synthesized from propolis have potential as an effective option for enhancing periodontal treatment outcomes. The inhibitory effect of AgNPs on P. gingivalis biofilm formation highlights their potential as alternative antimicrobial agents in the management of periodontal diseases.
Curse or blessing? Impact of the scope and duration of negative attainment discrepancy on ESG practices
Authors: Li Shan , Tang Shiyi , Zhao Yuxin , Han Liang , Liu Wan
Published: May 2024

Today, scholarly discourse has been primarily centered around the causes and consequences of enterprise environmental, social, and governance (ESG) practices. However, given that enterprises may encounter negative attainment discrepancies across several areas (scope) and endure negative discrepancies over an extended period of time (duration), the question of whether and how negative attainment discrepancy affects enterprise ESG practices remains unexplored. Based on the behavioral theory of the firm, this study explores the differentiated impact of the scope and duration of negative attainment discrepancies on enterprise ESG practices, using Chinese A‐share listed companies (data from 2011 to 2019) as the research sample. Meanwhile, it investigates the moderating effect of multidimensional human capital in Top Management Teams (TMT) from technical background, overseas experience, and educational attainment. The results demonstrated that the scope of negative attainment discrepancy promotes enterprise ESG practice, while the duration of negative attainment discrepancy inhibits ESG practice. Furthermore, the TMT's technical background, overseas experience, and educational attainment strengthen the scope of negative attainment discrepancies in promoting enterprise ESG practice. Additionally, the overseas experience of the TMT reinforces the inhibitory impact of the duration of negative attainment discrepancies on enterprise ESG. The results of this study can provide the corresponding decision‐making suggestions and references for the senior management team and shareholders of enterprises.
Newly synthesized acridone derivatives targeting lung cancer: A toxicity and xenograft model study
Authors: Bhusare Nilam , Yadav Tanuja , Nandave Mukesh , Gadade Amruta , Dighe Vikas , Peters Godefridus J. , Kumar Maushmi S. , Yergeri Mayur C.
Published: May 2024

AKT is one of the overexpressed targets in nonsmall cell lung cancer (NSCLC) and plays an important role in its progression and offers an attractive target for the therapy. The PI3K/AKT/mTOR pathway is upregulated in NSCLC. Acridone is an important heterocycle compound which treats cancer through various mechanisms including AKT as a target. In the present work, the study was designed to evaluate the safety profile of three acridone derivatives (AC‐2, AC‐7, and AC‐26) by acute and repeated dose oral toxicity. In addition to this, we also checked the pAKT overexpression and its control by these derivatives in tumor xenograft model. The results from acute and repeated dose toxicity showed these compounds to be highly safe and free from any toxicity, mortality, or significant alteration in body weight, food, and water intake in the rats. In the repeated dose toxicity, compounds showed negligible variations in a few hematological parameters at 400 mg/kg. The histopathology, biochemical, and urine parameters remained unchanged. The xenograft model study demonstrated AC‐2 to be inhibiting HOP‐62 induced tumor via reduction in p‐AKT1 (Ser473) expression significantly. In immunofluorescence staining AC‐2 treated tissue section showed 2.5 fold reduction in the expression of p‐AKT1 (Ser473). Histopathology studies showed the destruction of tumor cells with increased necrosis after treatment. The study concluded that AC‐2 causes cell necrosis in tumor cells via blocking the p‐AKT1 expression. The findings may provide a strong basis for further clinical applications of acridone derivatives in NSCLC.
Blockade of OX40/OX40L signaling using anti‐OX40L alleviates murine lupus nephritis
Authors: Zhao Junpeng , Li Liming , Feng Xiwei , Yin Huiqi , Fan Xinyu , Gao Changxing , Zhao Ming , Lu Qianjin
Published: May 2024

Genetic variants of the OX40 ligand (OX40L) locus are associated with the risk of systemic lupus erythematosus (SLE), it is unclear how the OX40L blockade delays the lupus phenotype. Therefore, we examined the effects of an anti‐OX40L antibody in MRL/Lpr mice. Next, we investigated the effect of anti‐OX40L on immunosuppression in keyhole limpet hemocyanin‐immunized C57BL/6J mice. In vitro treatment of anti‐OX40L in CD4+ T and B220+ B cells was used to explore the role of OX40L in the pathogenesis of SLE. Anti‐OX40L alleviated murine lupus nephritis, accompanied by decreased production of anti‐dsDNA and proteinuria, as well as lower frequencies of splenic T helper (Th) 1 and T‐follicular helper cells (Tfh). In keyhole limpet hemocyanin‐immunized mice, decreased levels of immunoglobulins and plasmablasts were observed in the anti‐OX40L group. Anti‐OX40L reduced the number and area of germinal centers. Compared with the control IgG group, anti‐OX40L downregulated CD4+ T‐cell differentiation into Th1 and Tfh cells and upregulated CD4+ T‐cell differentiation into regulatory T cells in vitro. Furthermore, anti‐OX40L inhibited toll‐like receptor 7‐mediated differentiation of antibody‐secreting cells and antibody production through the regulation of the SPIB‐BLIMP1‐XBP1 axis in B cells. These results suggest that OX40L is a promising therapeutic target for SLE.
UoC‐2: A Fluorinated Derivative of the Robust Metal‐Organic Framework MFM‐300
Authors: Breitenbach (née Stastny) Carina , Christoffels Ronja , Mattick Tim , Edelmann Arthur , Pierkes Tobias , König Sandra , Fröba Michael , Ruschewitz Uwe
Published: May 2024

By solvothermal reactions of fluoro substituted biphenyl‐3,3’,5,5’‐tetracarboxylic acids (H4BPTC) with the respective metal salts, four new MOFs with the MFM‐300 topology were synthesized, namely [MIII2(OH)2(L)] with MIII=Ga3+, In3+ and L=4‐mF‐BPTC4− and 4,4’‐dF‐BPTC4−. Three of them were refined from X‐ray single crystal diffraction data (I4122, Z=4), [Ga2(OH)2(4,4’‐dF‐BPTC)] was confirmed by Le Bail fits based on synchrotron powder diffraction data. To the best of our knowledge, these four compounds represent the very first examples of MFM‐300 type MOFs with a substituted BPTC4− linker. With increasing fluorination of the linker, the thermal stability decreases, as the decarboxylation of the linker is facilitated. On the other hand, the gas uptake is enhanced significantly. E.g. the CO2 uptake (273 K, 1 bar) increases from 124 cm3/g for [Ga2(OH)2(4‐mF‐BPTC)] to 136 cm3/g for [Ga2(OH)2(4,4’‐dF‐BPTC)]. Surprisingly, the exact determination of specific surface areas (SBET) turned out to be difficult. It is supposed that due to transient open metal sites, complete removal of solvent molecules (DMF, acetone) is not always possible before degradation of the framework starts.
Synthesis of Bisspiro(oxindole)s by DMAP‐Catalyzed [3+2] Annulation of Isatin‐Derived Morita‐Baylis‐Hillman Carbonates
Authors: Wang Xiaohao , Wei Xingfu , Xu Yongqiang , Qu Jingping , Wang Baomin
Published: May 2024

A straightforward [3+2] annulation method for synthesizing bisspiro(oxindole) derivatives has been developed by using isatin‐derived Morita‐Baylis‐Hillman carbonates and p‐quinone methides (p‐QMs) with 4‐dimethylaminopyridine (DMAP) as the catalyst. The optimized protocol in dichloromethane (DCM) solvent achieves good yields (up to 87 %) and diastereoselectivity (>20 : 1). The versatility of the method is shown through the synthesis of various derivatives, including chiral variants with up to 82 % ee. The intermediates were captured by HRMS, and a plausible reaction pathway was proposed.
Carbonate reservoir fracture‐cavity system identification based on the improved YOLOv5s deep learning algorithm
Authors: Feng Xiaoyong , Zhao Kai , Zhang Jianguo , Wang Jinkai
Published: May 2024

In carbonate reservoirs characterized by the fracture‐cavity system as storage spaces, the drilling process is highly prone to the loss of drilling fluid. This not only affects drilling efficiency but can also lead to severe accidents, such as blowouts. Therefore, it is crucial to understand the distribution pattern of these fractures. However, the formation of carbonate rock fracture‐cavity system systems, being controlled by various factors, is difficult to precisely identify. This limitation hampers the efficient development of such types of oil and gas fields. This paper presents a case study of the M55 sub‐section carbonate gas reservoir in the Sulige gasfield, proposing an improved You Only Look Once v5s (YOLOv5s) deep learning algorithm. It utilizes enhanced training with conventional logging data to identify response characteristics of fractures in the carbonate reservoirs. And its identification results have been confirmed to be accurate by various fracture data obtained through different means, such as the core samples, cast thin section photographs, imaging logging data, and seismic attributes. This method incorporates the Ghost convolution module to replace the Conv module in the backbone network of the YOLOv5s model, and modifies the C3 module into a Ghost Bottleneck module, effectively making the model more lightweight. Additionally, a Convolutional Block Attention Module is integrated into the Neck network, enhancing the model's feature extraction capabilities. Finally, the method employs the Efficient Intersection over Union Loss function instead of the Complete Intersection over Union Loss, reducing the network's regression loss. The validation results using actual data demonstrate that this method achieves an average recognition accuracy of 87.3% for the fracture‐cavity system, which is a 3% improvement over the baseline model (YOLOv5s). This enhancement is beneficial for precisely locating the drilling fluid loss positions in carbonate reservoirs.
Zum Einfluss des Dilatanzwinkels auf die Sicherheit am Beispiel einer einfach verankerten Spundwand
Authors: Fellin Wolfgang , Daxer Hans‐Peter , Tschuchnigg Franz
Published: May 2024

Sicherheiten und Ausnutzungsgrade können mittels der Finite‐Elemente‐Methode mit Reduktion der Scherfestigkeit (SRFEM) berechnet werden. Dabei zeigt sich ein Einfluss des angesetzten Dilatanzwinkels
. In dem hier untersuchten Beispiel einer einfach verankerten Spundwand, in einem reinen Reibungsboden und einem kohäsiven Boden, treten für
bis
Unterschiede von bis zu 11 % auf. Ergänzend zur SRFEM können Sicherheiten und Ausnutzungsgrade auch mit einer Finite‐Elemente‐Implementierung der Kollapstheoreme (FELA) berechnet werden. Die hier ermittelten Ober‐ und Untergrenzen stellen nur für den assoziierten Fall (
) Schranken für die Ergebnisse der SRFEM dar. Ein Materialmodell mit nicht assoziierter Fließregel (
) kann näherungsweise mittels reduzierter Scherparameter nach Davis berücksichtigt werden. Im untersuchten Beispiel ergeben sich Unterschiede zwischen FELA und SRFEM von bis zu 9 %. Von Interesse sind auch Vergleiche mit den derzeit üblichen erdstatischen Berechnungen, die hier als Grenzgleichgewichtsmethoden (LEA) bezeichnet werden. Hier wird der Nachweis in der tiefen Gleitfuge mit drei Sicherheitsdefinitionen untersucht, wobei für
reduzierte Scherparameter nach Davis wie in der FELA verwendet werden. Die mit den erdstatischen Berechnungen ermittelten Sicherheiten und Ausnutzungsgrade sind qualitativ gut mit den Ergebnissen der SRFEM vergleichbar. Quantitativ liegen aber selbst bei mechanisch gut vergleichbaren LEA‐Berechnungen und realistischen Dilatanzwinkeln die Abweichungen hier in der Größenordnung von 10 %. Für LEA‐Berechnungen mit einer Sicherheitsdefinition nach Kranz sind die Abweichungen teilweise deutlich größer.
Disease‐driven domain generalization for neuroimaging‐based assessment of Alzheimer's disease
Authors: Lteif Diala , Sreerama Sandeep , Bargal Sarah A. , Plummer Bryan A. , Au Rhoda , Kolachalama Vijaya B.
Published: May 2024

Development of deep learning models to evaluate structural brain changes caused by cognitive impairment in MRI scans holds significant translational value. The efficacy of these models often encounters challenges due to variabilities arising from different data generation protocols, imaging equipment, radiological artifacts, and shifts in demographic distributions. Domain generalization (DG) techniques show promise in addressing these challenges by enabling the model to learn from one or more source domains and apply this knowledge to new, unseen target domains. Here we present a framework that utilizes model interpretability to enhance the generalizability of classification models across various cohorts. We used MRI scans and clinical diagnoses from four independent cohorts: Alzheimer's Disease Neuroimaging Initiative (ADNI, n = 1821), the Framingham Heart Study (FHS, n = 304), the Australian Imaging Biomarkers & Lifestyle Study of Ageing (AIBL, n = 661), and the National Alzheimer's Coordinating Center (NACC, n = 4647). With this data, we trained a deep neural network to focus on areas of the brain identified as relevant to the disease for model training. Our approach involved training a classifier to differentiate between structural neurodegeneration in individuals with normal cognition (NC), mild cognitive impairment (MCI), and dementia due to Alzheimer's disease (AD). This was achieved by aligning class‐wise attention with a unified visual saliency prior, which was computed offline for each class using all the training data. Our method not only competes with state‐of‐the‐art approaches but also shows improved correlation with postmortem histology. This alignment with the gold standard evidence is a significant step towards validating the effectiveness of DG frameworks, paving the way for their broader application in the field.