bluuebunny/crossref_metadata_2025 huggingface dataset:
Self‐Assembly of Lamellae‐in‐Lamellae by Double‐Tail Cationic Surfactants
Authors: Zhong Zhixuan , Du Guanqun , Ma Linbo , Wang Yilin , Jiang Jian
Published: May 2024

The molecular structures of surfactants play a pivotal role in influencing their self‐assembly behaviors. In this work, using simulations and experiments, an unconventional hierarchically layered structure in the didodecyldimethylammonium bromide (DDAB)/water binary system: lamellae‐in‐lamellae is revealed, a new self‐assembly structure in surfactant system. This self‐assembly structure refers to a lamellar structure with a shorter periodic length (inner lamellae) embedded in a lamellar phase with a longer periodic length (outer lamellae). The normal vectors of these two lamellar regions orient perpendicularly. In addition, it is observed that this lamellar‐in‐lamellar phase disappears when the two tails of the cationic surfactants become longer. The formation of the lamellar‐in‐lamellar architecture arises from multiple interacting factors. The key element is that the short tails of the DDAB surfactants enhance hydrophilicity and rigidity, which facilitates the formation of the inner lamellae. Moreover, the lateral monolayer of the inner lamellae provides shielding from the water and prompts the formation of the outer lamellae. These findings indicate that molecular structures and flexibility can profoundly redirect the hierarchical self‐assembly behaviors in amphiphilic systems. More broadly, this work presents a new strategy to deliberately program hierarchical nanomaterials by designing specific surfactant molecules to act as tunable scaffolds, reactors, and carriers.
Transparent Conducting TiO2 Thin Film Induced by Electric‐Field Controlled Hydrogen Ion Intercalation
Authors: Wang Yuqian , Cai Guanghui , Chen Zhanfen , Peng Huining , Zhang Qinghua , Gao Lei , Zhu Mingtong , Lyu Xiangyu , Lu Chao , Liu Jin , Li Mengcheng , Liang Keyue , Liu Pengyu , Wang Lu , Tao Huayu , Song Jiayi , Wang Qiang , Ji Ailing , Liu Miao , Li Chaorong , Gu Lin , Yu Pu , Cao Zexian , Lu Nianpeng
Published: May 2024

Realizing transformation from transparent insulating to transparent conducting, is a pursuing goal in designing and fabricating novel optoelectronic materials and devices. Here, a pronounced insulating to metal transition in anatase TiO2 thin films is achieved through ionic liquid gating, and interestingly the material maintains an invariable high optical transparency. It is revealed that the emergent metallic state can be attributed to the electron doping associated with the hydrogen ion intercalation. Importantly, the hydrogenation leads to the almost rigid shift of the Fermi energy and therefore maintains nicely the transparency at the visible light region. This result is in strong contrast with the case of oxygen vacancy doping, in which the optical bandgap is suppressed due to improved orbitals hybridization and intraband transition. Moreover, through synergistic ion‐electron doping, the selective control of the gating area and pattern is realized in the micrometer or even nanometer scale with extremely distinct physical properties, which can be employed to fabricate novel optical and electronic devices. The result greatly deepens the understanding of the underlying physics and formation mechanism of transparent conducting oxide (TCO) materials. It is envisioned that this work would provide a new pathway to design other potential optoelectronic materials with novel functionalities.
Trends in severity of work‐related traumatic injury and musculoskeletal disorder, Ontario 2004–2017
Authors: Biswas Aviroop , Mustard Cameron A. , Landsman Victoria
Published: May 2024

Objectives

Traumatic injury surveillance can be enhanced by describing injury severity trends. This study reports trends in work‐related injury severity for males and females over the period 2004–2017 in Ontario, Canada.

Methods

A weighted measure of workers' compensation benefit expenditures was used to define injury severity, obtained from the linkage of workers' compensation claims to emergency department (ED) records where the main injury or illness was attributed to work. Denominator counts were obtained from Statistics Canada's Labor Force Survey. Trends in the annual incidence of injury, classified as low, moderate, or high severity, were examined using regression modeling, stratified by age and sex.

Results

Over a 14‐year observation period, there were 1,636,866 ED records included in the analyses. Overall, 57.6% of occupational injury records were classified as low severity, 29.5% as moderate severity, and 12.8% as high severity conditions. There was an increase in the incidence of high severity injuries among females (annual percent change (APC): 1.52%; 95% CI: 0.77, 2.28), while the incidence of low and moderate severity injuries generally declined for males and females. Among females, injuries attributed to animate mechanical forces and assault increased as causes of low, moderate, and high severity injuries. The incidence of concussion increased for both males (APC: 10.51%; 95% CI: 8.18, 12.88) and females (APC: 16.37%; 95% CI: 13.37, 19.45).

Conclusion

The incidence of severe work‐related injuries increased among females in Ontario between 2004 and 2017. The methods applied in this surveillance study of traumatic injury severity are plausibly generalizable to applications in other jurisdictions.
Creating High‐entropy Single Atoms on Transition Disulfides through Substrate‐induced Redox Dynamics for Efficient Electrocatalytic Hydrogen Evolution
Authors: Luo Zhaoyan , Guo Yirun , He Changjie , Guan Yi , Zhang Lei , Li Yongliang , Zhang Qiangling , He Chuanxin , Sun Xueliang , Ren Xiangzhong
Published: May 2024

The controllable anchoring of multiple metal single‐atoms (SAs) into a single support exhibits scientific and technological opportunities, while marrying the concentration‐complex multimetallic SAs and high‐entropy SAs (HESAs) into one SAC system remains a substantial challenge. Here, we present a substrate‐mediated SAs formation strategy to successfully fabricate a library of multimetallic SAs and HESAs on MoS2 and MoSe2 supports, which can precisely control the doping location of SAs. Specially, the contents of SAs can continuously increase until the accessible Mo atoms on TMDs carriers are completely replaced by SAs, thus allowing the of much higher metal contents. In‐depth mechanistic study shows that the well‐controlled synthesis of multimetallic SAs and HESAs is realized by controlling the reversible redox reaction occurred on the TMDs/TM ion interface. As a proof‐of‐concept application, a variety of SAs‐TMDs were applied to hydrogen evolution reaction. The optimized HESAs‐TMDs (Pt,Ru,Rh,Pd,Re‐MoSe2) delivers a much higher activity and durability than state of‐the‐art Pt. Thus, our work will broaden the family of single‐atom catalysts and provide a new guideline for the rational design of high‐performance single‐atom catalysts.
Symmetry‐breaking of Dibenzo[b,d]thiophene Sulfone Enhancing Polaron Generation for Boosted Photocatalytic Hydrogen Evolution
Authors: Lin Wei‐Cheng , Wu Yi‐Hsiang , Sun Yu‐En , Elsenety Mohamed M. , Lin Wan‐Chi , Yen Jui‐Chen , Hsu Hung‐Kai , Chen Bo‐Han , Huang Hung‐Yi , Chang Chia‐An , Huang Tse‐Fu , Zhuang Ying‐Rang , Tseng Yuan‐Ting , Lin Kun‐Han , Yang Shang‐Da , Yu Chi‐Hua , Chou Ho‐Hsiu
Published: May 2024

The current bottleneck in the development of efficient photocatalysts for hydrogen evolution is the limited availability of high‐performance acceptor units. Over the past nine years, dibenzo[b,d]thiophene sulfone (DBS) has been the preferred choice for the acceptor unit. Despite extensive exploration of alternative structures as potential replacements for DBS, a superior substitute remains elusive. In this study, a symmetry‐breaking strategy was employed on DBS to develop a novel acceptor unit, BBTT‐1SO. The asymmetric structure of BBTT‐1SO proved beneficial for increasing multiple moment and polarizability. BBTT‐1SO‐containing polymers showed higher efficiencies for hydrogen evolution than their DBS‐containing counterparts by up to 166 %. PBBTT‐1SO exhibited an excellent hydrogen evolution rate (HER) of 222.03 mmol g−1 h−1 and an apparent quantum yield of 27.5 % at 500 nm. Transient spectroscopic studies indicated that the BBTT‐1SO‐based polymers facilitated electron polaron formation, which explains their superior HERs. PBBTT‐1SO also showed 14 % higher HER in natural seawater splitting than that in deionized water splitting. Molecular dynamics simulations highlighted the enhanced water‐PBBTT‐1SO polymer interactions in salt‐containing solutions. This study presents a pioneering example of a substitute acceptor unit for DBS in the construction of high‐performance photocatalysts for hydrogen evolution.
Triphenylamine‐appended tri‐organotin complexes: Synthesis, anticancer activities, and targeted research
Authors: Du Xiu‐Mei , Ma Jun‐Wei , Li Qian‐Li , Cui Yu , Ma Chun‐Lin
Published: May 2024

Mitochondria play a crucial role in mediating apoptosis and have emerged as a promising therapeutic target for the treatment of cancer. Nevertheless, exploration of mitochondrial apoptosis as a mechanism for anticancer activity in vitro remains notably sparse. Herein, the ligands 4′,4″′‐(phenylazanediyl)bis(([1,1′‐biphenyl]‐4‐carboxylic acid)) (H2L1) and 4′,4″′‐(phenylazanediyl)bis(3‐fluoro‐[1,1′‐biphenyl]‐4‐carboxylic acid) (H2L2) were synthesized and further combined with organotin precursors and auxiliary ligands (4,4′‐bipy = 4,4′‐bipyridine, 4,4′‐bpe = 4,4′‐vinylenedipyridine) to give eight organotin complexes [(Ph3Sn)2L] (1a and 2a), [(Et3Sn)2L]n (1b and 2b), [(n‐Bu3Sn)2L(4,4′‐bipy)]n (1c and 2c), [(n‐Bu3Sn)2L(4,4′‐bpec)]n (1d and 2d). The complexes were characterized by X‐ray single crystal diffraction, NMR (1H, 13C, and 119Sn), IR, and UV–Vis spectroscopy. The complexes exhibited strong anticancer activity against the four cancer cells and a certain degree of broad‐spectrum with the IC50 ranging from 0.25 to 22.43 μM. Furthermore, complexes 2a and 2b were selected as representatives to further investigate their anticancer mechanisms. The results suggested that these complexes could target mitochondria after cellular uptake, thereby inducing intracellular ROS production, leading to MMP collapse and activation of caspase‐3, that is, these complexes potentially exert their anticancer effects through the mitochondria‐mediated apoptotic pathway.
The synergy of the matrix modification and fiber geometry to enhance the thermo‐mechanical properties of basalt fiber‐polypropylene composites for automotive applications
Authors: Balaji K. V. , Shirvanimoghaddam Kamyar , Yadav Ramdayal , Mahmoodi Roya , Unnikrishnan Vishnu , Naebe Minoo
Published: May 2024

Basalt fiber reinforced polypropylene composites with two initial fiber lengths (3.2 and 6.4 mm) were fabricated using twin‐screw extrusion compounding. In the case of composites with smaller initial fiber length, basalt fibers predominantly served as nucleating agents for polypropylene thereby resulting in an increase in the degree of crystallinity. The addition of polypropylene‐g‐maleic anhydride (PP‐g‐MA) caused the matrix to become amorphous, which was due to the establishment of a fiber–matrix interphase. This behavior was different for the composites with relatively larger initial fiber length especially at higher fiber content. The reduction in fiber length in the composites caused a decrease in crystallinity, as this hindered the ability of the polypropylene matrix to form crystals. Addition of PP‐g‐MA established a fiber–matrix interphase thereby synergistically contributing to the increased matrix amorphousness of the basalt fiber reinforced polypropylene composites with 6.4 mm initial fiber length. Reduced fiber length due to processing also accelerated the thermal degradation of the composites with an initial fiber length of 6.4 mm. However, the reduction in fiber length due to processing resulted in increased fiber orientation, which contributed to the improvement in tensile and flexural properties of the basalt fiber reinforced polypropylene composites with an initial fiber length of 6.4 mm. At 30% fiber content, the tensile strength and modulus of basalt fiber reinforced matrix modified polypropylene composites with 6.4 mm initial fiber length improved by 18% and 13% as compared with the composites with 3.2 mm initial fiber length.
Current scenario of fused pyrimidines with in vivo anticancer therapeutic potential
Authors: Xu Zhi , Wang Li , Hu Hongyan
Published: May 2024

Cancer, characterized by uncontrolled cell growth and metastasis, is responsible for nearly one in six deaths and represents a severe threat to public health worldwide. Chemotherapy can substantially improve the quality of life and survival of patients with cancer, but anticancer chemotherapeutics are associated with a range of adverse effects. Moreover, almost all currently available anticancer chemotherapeutics could develop drug resistance over a period of time of application in cancer patients and ultimately lead to cancer relapse and death in 90% of patients, creating an urgent need to develop new anticancer agents. Fused pyrimidines trait the inextricable part of DNA and RNA and are vital in numerous biological processes. Fused pyrimidines can act on various biological cancer targets and have the potential to address drug resistance. In addition, more than 20 fused pyrimidines have already been approved for clinical treatment of different cancers and occupy a prominent place in the current therapeutic arsenal, revealing that fused pyrimidines are privileged scaffolds for the development of novel anticancer chemotherapeutics. The purpose of this review is to summarize the current scenario of fused pyrimidines with in vivo anticancer therapeutic potential along with their acute toxicity, metabolic profiles as well as pharmacokinetic properties, toxicity and mechanisms of action developed from 2020 to the present to facilitate further rational exploitation of more effective candidates.
Integrating Radiomics and Neural Networks for Knee Osteoarthritis Incidence Prediction
Authors: Li Shengfa , Cao Peihua , Li Jia , Chen Tianyu , Luo Ping , Ruan Guangfeng , Zhang Yan , Wang Xiaoshuai , Han Weiyu , Zhu Zhaohua , Dang Qin , Wang Qianyi , Zhang Mengdi , Bai Qiushun , Chai Zhiyi , Yang Hao , Chen Haowei , Tang Mingze , Akbar Arafat , Tack Alexander , Hunter David J. , Ding Changhai
Published: May 2024

Objective

Accurately predicting knee osteoarthritis (KOA) is essential for early detection and personalized treatment. We aimed to develop and test a magnetic resonance imaging (MRI)‐based joint space (JS) radiomic model (RM) to predict radiographic KOA incidence through neural networks by integrating meniscus and femorotibial cartilage radiomic features.

Methods

In the Osteoarthritis Initiative cohort, participants with knees without radiographic KOA at baseline but at high risk for radiographic KOA were included. Patients’ knees developed radiographic KOA, whereas control knees did not over four years. We randomly split the participants into development and test cohorts (8:2) and extracted features from baseline three‐dimensional double‐echo steady‐state sequence MRI. Model performance was evaluated using an area under the receiver operating characteristic curve (AUC), sensitivity, and specificity in both cohorts. Nine resident surgeons performed the reader experiment without/with the JS‐RM aid.

Results

Our study included 549 knees in the development cohort (275 knees of patients with KOA vs 274 knees of controls) and 137 knees in the test cohort (68 knees of patients with KOA vs 69 knees of controls). In the test cohort, JS‐RM had a favorable accuracy for predicting the radiographic KOA incidence with an AUC of 0.931 (95% confidence interval [CI] 0.876–0.963), a sensitivity of 84.4% (95% CI 83.9%–84.9%), and a specificity of 85.6% (95% CI 85.2%–86.0%). The mean specificity and sensitivity of resident surgeons through MRI reading in predicting radiographic KOA incidence were increased from 0.474 (95% CI 0.333–0.614) and 0.586 (95% CI 0.429–0.743) without the assistance of JS‐RM to 0.874 (95% CI 0.847–0.901) and 0.812 (95% CI 0.742–0.881) with JS‐RM assistance, respectively (P < 0.001).

Conclusion

JS‐RM integrating the features of the meniscus and cartilage showed improved predictive values in radiographic KOA incidence.

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Novel Dual‐Emission Emitters Featuring Phenothiazine‐S‐Oxide and Phenothiazine‐S,S‐Dioxide Motifs
Authors: Zhang Ming‐Xing , Yang Xiaofei , Tan Fen , Zhang Hongquan , Xu Ningning , Zeng Guoping , Xu Zhiqiang , Hua Liu Sheng
Published: May 2024

In this study, we have successfully designed and synthesized two novel dual‐emission emitters featuring phenothiazine‐5‐oxide and phenothiazine‐5,5‐dioxide motifs, characterized by highly lopsided and asymmetric conformational states. Through rigorous spectral examinations and DFT calculations, the compounds exhibit distinctive ICT phenomena, coupled with efficient emission in solid states and AIEE characteristics under high water fractions in DMF/H2O mixtures. These non‐planar luminogens exhibit vibrant green and blue solid‐state luminescence, with fluorescence quantum yields of 24.1 % and 15.21 %, respectively. Additionally, they both emit green fluorescence in THF solution, with notable emission quantum yields (QYs) 36.4 % and 30.4 %. Comprehensive theoretical investigations unveil well‐defined electron cloud density separation between the energies of HOMO/LUMO levels within the two luminogens. Notably, the targeted molecule harboring the phenothiazine‐S,S‐dioxide motif also demonstrates remarkable reversible mechanofluorochromic properties. Moreover, we testify their potential in applications such as solid‐state rewritable information storage and live‐cell imaging in solution states. Through theoretical calculations and comparative studies, we have explored the intrinsic relationship between molecular structure and performance, effectively screening and identifying new fluorescent molecules exhibiting outstanding luminescent attributes. These discoveries establish a robust theoretical and technical foundation for the synthesis and application of efficient DSE‐based MFC materials, opening new avenues in the realm of advanced luminescent materials.
Assessment of fungal species in some spices using molecular study with detection of their mycotoxins using chromatography analysis
Authors: Saleh Sakar Kamal Hama , Hassan Khulod Ibraheem , Mahmud Pari Hama Sharef , Abdalla Soz Salah
Published: May 2024

Spices are food flavouring agents that are highly used in Iraq. However, they may be contaminated by toxicogenic fungi and subsequent production of mycotoxins. The aim of this study was to investigate the contamination of commonly used spices with fungi using polymerase chain reaction (PCR) assay and to detect fungal mycotoxin using high‐performance liquid chromatography. Thirty‐five spices (seven samples from each black pepper, red pepper, turmeric, cumin and ginger) were cultured on an appropriate medium to identify various fungi species. Later on, the toxigenicity of Aspergillus flavus and Aspergillus niger was determined using a PCR assay. The fungal mycotoxins, including aflatoxins and ochratoxins, were then determined through a high‐performance liquid chromatography using the validated Quick, Easy, Cheap, Effective, Rugged, and Safe (QuECHERS) method. Aspergillus species were the predominantly isolated fungi, followed by Penicillium and Fusarium. The PCR results indicate the high toxigenicity of A. flavus as 85.7% of the strains had aflQ/aflR genes and 79% had PKS15KS/PKS15C‐MeT genes. Regarding mycotoxin contamination in spices, the highest rates of aflatoxins and ochratoxins were found in black pepper (5.913 μg/kg) and red chilli (6.9055 μg/kg), respectively. Spices are susceptible substrates for the growth of mycotoxigenic fungi. Thus, regular effective surveillance and quality control procedures are highly recommended.
Cardiovascular adverse events associated with immune checkpoint inhibitors: A retrospective multicenter cohort study
Authors: Zheng Yi , Chen Ziliang , Song Wenhua , Xu Yu , Zhao Zhiqiang , Sun Yihong , Wang Yuanyuan , Geng Xuhong , Zhao Jun , Zhang Xiaowei , Xu Yanmin , Chan Jeffrey Shi Kai , Tse Gary , Li Guangping , Hong Lili , Liu Tong
Published: May 2024

Background

Over the past decade, immune checkpoint inhibitors (ICIs) have significantly transformed cancer treatment. However, ICIs inevitably may cause a spectrum of immune‐related adverse events, among which cardiovascular toxicity, particularly myocarditis, while infrequent, has garnered increasing attention due to its high fatality rate.

Methods

We conducted a multicenter retrospective study to characterize ICI‐associated cardiovascular adverse events. Logistic regression was performed to explore the risk factors for the development of myocarditis and severe myocarditis. Receiver operating characteristic curves were conducted to assess the diagnostic abilities of cardiac biomarkers to distinguish different cardiovascular toxicities, and the performance and calibration were evaluated using Hosmer–Lemeshow test.

Results

Forty‐four patients were identified, including thirty‐five myocarditis, five heart failure, three arrhythmias, and one myocardial infarction. Compared with other patients, myocarditis patients had higher cardiac troponin‐I (cTnI) levels (p < 0.001), higher creatine kinase levels (p = 0.003), higher creatine kinase isoenzyme‐MB (CK‐MB) levels (p = 0.013), and shorter time to the incidence of adverse cardiovascular events (p = 0.022) after ICI treatment. Twenty‐one patients (60%) were classified as severe myocarditis, and they presented higher cardiac troponin I (cTnI) levels (p = 0.013), higher N‐terminal pro‐B‐type natriuretic peptide levels (p = 0.031), higher creatine kinase levels (p = 0.018), higher CK‐MB levels (p = 0.026), and higher neutrophil to lymphocyte ratio (NLR) levels (p = 0.016) compared to non‐severe myocarditis patients after ICI treatment. Multivariate logistic regression showed that CK‐MB (adjusted odds ratio [OR]: 1.775, 95% confidence interval [CI]: 1.055–2.984, p = 0.031) was the independent risk factor of the development of ICI‐associated myocarditis, and cTnI (adjusted OR: 1.021, 95% CI: 1.002–1.039, p = 0.03) and NLR (adjusted OR: 1.890, 95% CI: 1.026–3.483, p = 0.041) were the independent risk factors of ICI‐associated severe myocarditis. The receiver operating characteristic curve showed an area under curve of 0.785 (95% CI: 0.642 to 0.928, p = 0.013) for CK‐MB, 0.765 (95% CI: 0.601 to 0.929, p = 0.013) for cTnI, and 0.773 for NLR (95% CI: 0.597 to 0.948, p = 0.016).

Conclusions

Elevated CK‐MB after ICI treatment is the independent risk factor for the incidence of ICI‐associated myocarditis, and elevated cTnI and NLR after ICI treatment are the independent risk factors for the development of ICI‐associated severe myocarditis. CK‐MB, cTnI, and NLR demonstrated a promising predictive utility for the identification of ICI‐associated myocarditis and severe myocarditis.
Analysis of hepatitis B virus infection in 1424 patients with different pathological types of lymphoma (2018–2022): A real‐world, retrospective study
Authors: Li Zhaoxia , Guo Wei , Zhao Yangzhi , Wang Haotian , Guo Jing , Li Zhe , Wang Bowen , Cao Luming , Xu Jihong , Young Ken H. , Bai Ou
Published: May 2024

Objective

Recent studies have found a high prevalence of hepatitis B virus (HBV) infection in patients with non‐Hodgkin's lymphoma (NHL), especially B‐cell non‐Hodgkin's lymphoma (B‐NHL). However, most studies did not classify it and analyze the correlation between HBV and its various subtypes.

Methods

The authors retrospectively analyzed 1424 patients with lymphoma. Differences in the prevalence of HBV infection in patients with different pathological types of lymphoma were analyzed. The clinical characteristics, progression‐free survival (PFS), and overall survival (OS) of HBV‐positive and negative B‐NHL subtypes were compared according to HBV infection.

Results

The HBV infection rate in NHL patients was 7.65%, which was higher than that in HL patients (2.59%, p < 0.05). The HBV infection rate in the B‐NHL was higher than that in the T‐cell non‐Hodgkin's lymphoma (T‐NHL) (8.14% vs. 4.95%). The HBV infection rate in the aggressive B‐NHL was similar to that of the indolent B‐NHL (8.30% vs. 7.88%), and the highest HBV infection rates were found in diffuse large B‐cell lymphoma and chronic lymphocytic leukemia/small lymphocytic lymphoma, but no significant differences in clinical characteristics, PFS, and OS were seen between HBV‐positive and negative patients in the two subtypes.

Conclusions

There was an association between HBV infection and the development of NHL and HBV infection may play a role in the pathogenesis of B‐NHL, but not T‐NHL.
Therapeutic Promises of Bioactive Rosavin: A Comprehensive Review with Mechanistic Insight
Authors: Aktar Asma , Bhuia Shimul , Chowdhury Raihan , Hasan Rubel , Islam Rakib Asraful , Al Hasan Sakib , Akter Sonia Fatema , Torequl Islam Muhammad
Published: May 2024

Rosavin is an alkylbenzene diglycoside primarily found in Rhodiola rosea (L.), demonstrating various pharmacological properties in a number of preclinical test systems. This study focuses on evaluating the pharmacological effects of rosavin and the underlying molecular mechanisms based on different preclinical and non‐clinical investigations. The findings revealed that rosavin has anti‐microbial, antioxidant, and different protective effects, including neuroprotective effects against various neurodegenerative ailments such as mild cognitive disorders, neuropathic pain, depression, and stress, as well as gastroprotective, osteoprotective, pulmoprotective, and hepatoprotective activities. This protective effect of rosavin is due to its capability to diminish inflammation and oxidative stress. The compound also manifested anticancer properties against various cancer via exerting cytotoxicity, apoptotic cell death, arresting the different phases (G0/G1) of the cancerous cell cycle, inhibiting migration, and invading other organs. Rosavin also regulated MAPK/ERK signaling pathways to exert suppressing effect of cancer cell. However, because of its high‐water solubility, which lowers its permeability, the phytochemical has low oral bioavailability. The compound‘s relevant drug likeness was evaluated by the in silico ADME, revealing appropriate drug likeness. We suggest more extensive investigation and clinical studies to determine safety, efficacy, and human dose to establish the compound as a reliable therapeutic agent.
Suberitolactams A−D and Suberitopyridines A−B: New γ‐lactam and Pyridine Alkaloids Isolated from the South China Sea Sponge Pseudospongosorites suberitoides
Authors: Wang Zhe , Li Guo‐Qiang , Zhang Han‐Ting
Published: May 2024

Four new γ‐lactam alkaloids, suberitolactams A−D (1–4), two new pyridine alkaloids, suberitopyridines A−B (7–8), and two known compounds (5–6) were isolated from the South China Sea sponge Pseudospongosorites suberitoides. The structures were elucidated by detailed 1D and 2D NMR experiments along with HRESIMS analysis and single crystal X‐ray diffraction. Compounds 1 and 8 showed moderate to weak antiviral activity against H1 N1 virus with IC50 values of 27.6 and 13.3 μM, respectively.
1,25‐Dihydroxyvitamin D3 attenuates platelet aggregation potentiated by SARS‐CoV‐2 spike protein via inhibiting integrin αIIbβ3 outside‐in signaling
Authors: Wang Ruijie , Tian Zezhong , Wang Caixia , Zhang Bingying , Zhu Meiyan , Yang Yan
Published: May 2024

Platelet hyperreactivity contributes to the pathogenesis of COVID‐19, which is associated with a hypercoagulability state and thrombosis disorder. It has been demonstrated that Vitamin D deficiency is associated with the severity of COVID‐19 infection. Vitamin D supplement is widely used as a dietary supplement due to its safety and health benefits. In this study, we investigated the direct effects and underlying mechanisms of 1,25(OH)2D3 on platelet hyperreactivity induced by SRAS‐CoV‐2 spike protein via Western blot and platelet functional studies in vitro. Firstly, we found that 1,25(OH)2D3 attenuated platelet aggregation and Src‐mediated signaling. We further observed that 1,25(OH)2D3 attenuated spike protein‐potentiated platelet aggregation in vitro. Mechanistically, 1,25(OH)2D3 attenuated spike protein upregulated‐integrin αIIbβ3 outside‐in signaling such as platelet spreading and the phosphorylation of β3, c‐Src and Syk. Moreover, using PP2, the Src family kinase inhibitor to abolish spike protein‐stimulated platelet aggregation and integrin αIIbβ3 outside‐in signaling, the combination of PP2 and 1,25(OH)2D3 did not show additive inhibitory effects on spike protein‐potentiated platelet aggregation and the phosphorylation of β3, c‐Src and Syk. Thus, our data suggest that 1,25(OH)2D3 attenuates platelet aggregation potentiated by spike protein via downregulating integrin αIIbβ3 outside‐in signaling.
Serum IL‐24 combined with CA125 as screening and prognostic biomarkers for NSCLC
Authors: Zhang Kai , Qu Jiao , Deng Shu , Yuan Enwu
Published: May 2024

Noninvasive and effective methods for early screening of non‐small cell lung cancer (NSCLC) still need to be developed. At present, a reasonable conclusion is that a combination of tumor markers is a superior predictor of screening. Cytokines, as important regulators of cancer development, have great potential for the screening and prognosis of NSCLC. This study screened novel biomarkers related to the early screening and prognosis of NSCLC. In the present study, the biological significance and immunoregulation of interleukin‐24 (IL‐24) were analyzed based on The Cancer Genome Atlas data. Next, 150 serum samples from initially treated patients with NSCLC and 70 controls were collected, and we obtained pathological sections from 60 patients with NSCLC. The ELISA and immunohistochemistry results showed the differential expression of IL‐24 and carbohydrate antigen 125 (CA125). The results show that IL‐24 is an important tumor suppressor in NSCLC that helps to improve the poor prognosis of these patients. A significantly negative correlation between IL‐24 and CA125 levels was also found. Notably, serum IL‐24 levels were significantly negatively correlated with the TNM stage of patients with NSCLC, consistent with an important role for tumor suppressors in NSCLC. The receiver operating characteristic curve analysis showed that a combination of IL‐24 and CA125 was an effective panel for discriminating patients with NSCLC from HD, and individuals with other lung diseases. Serum IL‐24 and CA125 levels were identified as independent prognostic markers for NSCLC. The IL‐24 and CA125 panel exhibited good performance in the screening of NSCLC.
Photocatalyzed Acylmethylation/Cyclization of Unactivated Alkenes with Sulfoxonium Ylides towards Acylmethylated Polycyclic Quinazolinones
Authors: Wu Yechun , Liu Lingli , Yu Jin‐Tao , Pan Changduo
Published: May 2024

The synthesis of acylmethylatated pyrrolo‐quinazolinones was developed via photo‐induced cascade radical addition/cyclization of N‐(but‐3‐enyl)quinazolin‐4(3H)‐ones with sulfoxonium ylides using 4CzIPN as the photocatalyst. This approach was also suitable for the construction of acylmethylatated piperidino‐quinazolinones. This protocol features with mild conditions, convenient operation, broad substrate scope and good functional group compatibility.
What Limits Conquest of Stability Descriptors? – Intriguing Aspects of Dissolution of Oxygen Evolution Electrocatalysts
Authors: Zeradjanin Aleksandar R. , Lim Ahyoun , Spanos Ioannis , Masa Justus
Published: May 2024

Design of active and stable electrocatalysts for the oxygen evolution reaction (OER) requires in‐depth understanding of the electrocatalyst properties and interfacial structural dynamics during OER. One of the essential insights for advanced electrocatalyst design is vivid understanding of the drivers and mechanisms of dissolution of electrocatalysts. In this work we analyze some important aspects of electrocatalyst dissolution during OER, to deepen and advance our understanding of activity‐stability relations and relevant stability descriptors.
Rational Design of Coumarin‐Based Hybridized Local and Charge‐Transfer Blue Emitters for Solution‐Processed Organic Light‐Emitting Diodes
Authors: Xie Qi , Liao Chuanxin , Liu Hongli , Wang Shirong , Li Xianggao
Published: May 2024

Hybridized local and charge‐transfer (HLCT) with the utilization of both singlet and triplet excitons through the “hot excitons” channel have great application potential in highly efficient blue organic light‐emitting diodes (OLEDs). The proportion of charge‐transfer (CT) and locally excited (LE) components in the relevant singlet and triplet states makes a big difference for the high‐lying reverse intersystem crossing process. Herein, three novel donor (D)‐acceptor (A) type HLCT materials, 7‐([1,1′‐biphenyl]‐4‐yl(9,9‐dimethyl‐9H‐fluoren‐2‐yl)amino)‐3‐phenyl‐1H‐isochromen‐1‐one (pPh‐7P), 7‐([1,1′‐biphenyl]‐4‐yl(9,9‐dimethyl‐9H‐fluoren‐2‐yl)amino)‐3‐methyl‐1H‐isochromen‐1‐one (pPh‐7M), and 6‐([1,1′‐biphenyl]‐4‐yl(9,9‐dimethyl‐9H‐fluoren‐2‐yl)amino)‐3‐methyl‐1H‐isochromen‐1‐one (pPh‐6M), were rationally designed and synthesized with diphenylamine derivative as donor and oxygen heterocyclic coumarin moiety as acceptors. The proportions of CT and LE components were fine controlled by changing the connection site of diphenylamine derivative at C6/C7‐position and the substituent at C3‐position of coumarin moiety. The HLCT characteristics of pPh‐7P, pPh‐7M, and pPh‐6M were systematically demonstrated through photophysical properties and density functional theory calculations. The solution‐processed doped OLEDs based on pPh‐6M exhibited deep‐blue electroluminescence with the maximum emission wavelength of 446 nm, maximum luminance of 8755 cd m−2, maximum current efficiency of 5.83 cd A−1, and maximum external quantum efficiency of 6.54 %. The results reveal that pPh‐6M with dominant 1LE and 3CT components has better OLED performance.
Asymmetric Synthesis of Quaternary α‐Aryl Stereocentres in Benzofuran‐3(2H)‐Ones Using Decarboxylative Asymmetric Allylic Alkylation
Authors: McNeill Fionn , Twamley Brendan , Guiry Patrick J.
Published: May 2024

The Pd‐catalysed decarboxylative asymmetric allylic alkylation (DAAA) has been applied to the enantioselective synthesis of sterically hindered benzofuran‐3(2H)‐one‐derived α‐aryl‐β‐keto esters employing the (R,R)‐ANDEN phenyl Trost ligand. A range of substrates were synthesised, employing previously developed aryllead triacetate methodology to install various aryl groups. The resulting α‐aryl‐α‐allyl benzofuran‐3(2H)‐one DAAA products were obtained in moderate to high yields and in enantioselectivities of up to 96 % ee, with the best results observed for substrates containing a di‐ortho‐substitution pattern on the aryl ring as well as naphthyl‐containing substrates.
Multiscale modeling for enhanced battery health analysis: Pathways to longevity
Authors: Yang Kaiyi , Zhang Lisheng , Wang Wentao , Long Chengwu , Yang Shichun , Zhu Tao , Liu Xinhua
Published: May 2024

The issues of health assessment and lifespan prediction have always been prominent challenges in the large‐scale application of lithium‐ion batteries (LIBs). This paper reviews the multiscale modeling techniques and their applications in battery health analysis, including atomic scale computational chemistry, particle scale reaction simulations, electrode scale structural models, macroscale electrochemical models, and data‐driven models at the system level. Multiscale modeling offers a profound insight into material behavior and the aging process of batteries, thereby providing a valuable reference for both estimation and management strategies of battery state of health. To extend the battery lifespan, the utilization of artificial intelligence for material discovery and manufacturing process optimization, the implementation of end‐cloud collaborative battery management systems, and the design of a multiscale simulation integration platform are considered. A management framework aimed at extending battery life is further proposed. This framework offers a promising roadmap for addressing health analysis challenges in LIBs, ultimately leading to more reliable, efficient, and durable solutions for next‐generation batteries.
Predicting Emission Spectra of Heteroleptic Iridium Complexes Using Artificial Chemical Intelligence
Authors: Pal Yudhajit , Fiala Tahoe A. , Swords Wesley B. , Yoon Tehshik P. , Schmidt J. R.
Published: May 2024

We report a deep learning‐based approach to accurately predict the emission spectra of phosphorescent heteroleptic [Ir(
)2(
)]+ complexes, enabling the rapid discovery of novel Ir(III) chromophores for diverse applications including organic light‐emitting diodes and solar fuel cells. The deep learning models utilize graph neural networks and other chemical features in architectures that reflect the inherent structure of the heteroleptic complexes, composed of
and
ligands, and are thus geared towards efficient training over the dataset. By leveraging experimental emission data, our models reliably predict the full emission spectra of these complexes across various emission profiles, surpassing the accuracy of conventional DFT and correlated wavefunction methods, while simultaneously achieving robustness to the presence of imperfect (noisy, low‐quality) training spectra. We showcase the potential applications for these and related models for in silico prediction of complexes with tailored emission properties, as well as in “design of experiment” contexts to reduce the synthetic burden of high‐throughput screening. In the latter case, we demonstrate that the models allow us to exploit a limited amount of experimental data to explore a wide range of chemical space, thus leveraging a modest synthetic effort.
Progress on Copper‐Based Anode Materials for Sodium‐Ion Batteries
Authors: Xu Yao , Li Shengkai , Yin Linwei , Wu Xia , Zhang Haiyan
Published: May 2024

Fossil fuels have clearly failed to meet people‘s growing energy needs due to their limited reserves, potential pollution of the environment, and high costs. The development of cleaner, renewable energy sources as well as secondary batteries for energy storage is imminent, in a modern society where energy demand is soaring. Sodium‐ion batteries (SIBs) have become the focus of large‐scale energy storage systems as a promising alternative to lithium‐ion batteries. The development of SIBs relies on the construction of high performance electrode materials. The design of low cost and high performance anode materials is a key link in this regard. Copper‐based anodes are characterized by high theoretical capacity, abundant reserves, low cost and environmental friendliness. A variety of copper‐based anode materials, which include cobalt oxides, sulfides, selenides and phosphides, have been synthesized and evaluated in the scientific literature for sodium storage. In detail, the preparation methods, response mechanisms, strengths and weaknesses, the relationship between morphology structure and electrochemical performance are discussed, as well as highlighting strategies to improve the electrochemical performance of copper‐based anode materials. Finally, we offer our perspective on the challenges and potential for the development of copper‐based anodes as a means of developing practical and high performing SIBs.
Halogenated BOIMPYs and Their Efficiency in Photodynamic Therapy
Authors: Saiyasombat Worakrit , Muangsopa Prapassara , Khrootkaew Tunyawat , Chansaenpak Kantapat , Pinyou Piyanut , Sapermsap Natakorn , Sangtawesin Sorawis , Kamkaew Anyanee
Published: May 2024

BOIMPY (bis‐ (borondifluoride)‐8‐imidazodipyrromethene) photosensitizers were developed for imaging‐guided photodynamic therapy (PDT). The introduction of heavy atoms (Br and I) to the β‐positions of BOIMPY combined with the twisted structure of the molecule was the strategy to enhance the intersystem crossing process of the BOIMPYs and reduce intermolecular π–π interactions of BOIMPY core. To clarify the electronic features of BOIMPY derivatives, their optical properties were studied using UV‐vis absorption, fluorescence spectroscopy, electrochemistry, and density functional theory (DFT) computing. The halogenated BOIMPYs exhibited a high absorption coefficient with high singlet oxygen generation ability (ΦΔ=0.46 and 0.94 for brominated and iodinated BOIMPY, respectively). More significantly, an in vitro investigation showed that all derivatives displayed fluorescence in cancer cells and that the halogenated BOIMPYs increased the effectiveness of tumor inhibition upon exposure to 660 nm red LED light radiation. The half‐maximal inhibitory concentrations for the iodinated and brominated BOIMPYs were 2.14 μM and 14.78 μM, respectively. Consequently, iodinated BOIMPY has been shown to represent a new class of photosensitizers with potential use in imaging‐guided photodynamic therapy.
Web‐based corporate social responsibility disclosure practices: A systematic literature review and research directions
Authors: Radwan Elhassan Kotb Abdelrahman , Russo Antonella
Published: May 2024

The current paper aims to conduct a comprehensive systematic review of the existing literature on web‐based Corporate Social Responsibility (CSR) disclosure practices and introduce suggestions for scholars in this research area. To achieve this main objective, a systematic literature review technique was adopted, consisting of the content analysis of 119 papers from different scientific databases utilizing specific inclusion and exclusion criteria. The findings of the study show that scholars have a strong and continuing interest in a variety of web‐based Corporate Social Responsibility disclosure (CSRD) aspects. Moreover, the investigation revealed that stakeholder, legitimacy, institutional, and Media‐Richness theories were more prevalent in the online CSRD literature. According to the investigation, the two key determinants of online CSRD are firm‐ and country‐level characteristics. The results further confirm that content analysis is the most common research methodology. Furthermore, the bulk of online CSRD studies are from Spain, Malaysia, and the United States. Moreover, findings indicate that samples of 91 up to 200 entities from listed companies from multiple industries and banks are the most common sample sizes and sectors. The review suggests that there is a gap in the use of mixed methodological studies. The current work has some limitations. In more detail, this study limited the search to reviewing 119 papers published in English peer‐reviewed journals that focused on web‐based CSR disclosure practices until February 2023, so there might be other academic studies accidentally missed. Future studies will require a mixed methodological approach, including quantitative (e.g., document analysis) and qualitative research methods (i.e., interviews and case studies), to examine, for example, the determinants (e.g., corporate governance mechanisms, cultural dimensions, ESG performance scores, and prosperity status like country governance, investment environment) and consequences (i.e., corporate cash holdings, credit ratings) of web‐based CSR disclosure in various sectors such as the banking sector, Universities, SMEs, and MNCs. The study reveals a strong interest in web‐based CSR aspects, emphasizing its significance in fostering societal relationships among businesses and their stakeholders. Furthermore, the study suggests that professional bodies, regulators, and policymakers should establish effective standards for CSRD on websites to ensure the quality, quantity, and type of information available. The originality of this paper derives from its being one of the first papers to date that analyses comprehensively and systematically all the articles related to internet CSR disclosure practices and brings out interesting directions for future research.
Corporate governance, social responsibility and sustainability commitments by banks: Impacts on credit risk and performance
Authors: Ngamvilaikorn Kittima , Lhaopadchan Suntharee , Treepongkaruna Sirimon
Published: May 2024

With the increasing pressures to commit to social and environmental issues, banks align with stakeholders' expectations via corporate social responsibility (CSR), and sustainable development goals (SDGs) initiatives. Understanding how these initiatives affect credit risk and performance of banks is crucial for the economy. Relying on the dynamic generalized method of moments and data on Thai listed commercial banks from 2015 to 2020, we find commitments to good governance, CSR and SDGs largely have an opposite effect on bank credit risk and performance. Consistent with stewardship or resource dependency hypothesis, together with stakeholder and good management hypothesis, banks with more female directors, higher levels of anti‐corruption and SDGs commitments are associated with a reduction in credit risk. However, consistent with queen bee hypothesis and agency and trade‐off hypothesis, banks with larger board size, more female directors and higher levels of CSR and SDGs commitments underperform. This apparent contradiction between negative impacts on bank performance and positive impacts on credit risk can be reconciled by understanding the trade‐offs involved, the long‐term focus of sustainability initiatives, leading to a decline in short‐term performance but enhancing their resilience to adverse events, ultimately reducing credit risk. Our findings enable stakeholders to make informed decisions, improve sustainable business practices, and contribute to the long‐term success of banks and the broader society.
A neural network‐based error correction in the first‐stage residue of pipelined analog to digital converters
Authors: Rafieisangari Roghayeh , Shiri Nabiollah
Published: May 2024

An analog background calibration approach is presented for the full calibration of pipeline analog‐to‐digital converters (ADCs). A well‐trained neural network acts close to the ideal 1.5‐bit stage, and its residue is compared with the real 1.5‐bit stage including gain error and amplifier nonlinearities. The detected error is used to compensate for the imperfect residue using four calibration polynomial coefficients. The corrected residue enters the second stage of the pipeline ADC and follows a normal path to achieve high resolution. The introduced structure is verified in a 12‐bit pipelined ADC composed of 11 stages; the first 10 stages have a 1.5‐bit structure, while the last stage is a 2‐bit flash. The sampling frequency is 100 MHz, and 10% non‐ideal factors (5% for each of the nonlinear and gain errors and 10% for the aggregated error) are considered for the first stage, while the input is 19.5 MHz sinusoidal waveform. A random noise is applied to the input to limit the effective number of bits (ENOB) to almost 11.8. The evaluation parameters of the ADC are extracted, signal‐to‐noise and distortion ratio increases from 39.14 to 72.91 dB, spurious free dynamic range improves from 40.94 to 79.69 dB, and the ENOB enhances from 6.2 to 11.82. The presented mechanism shows an acceptable accuracy in the high‐speed and high‐resolution ADCs.