bluuebunny/crossref_metadata_2025_split huggingface dataset:
The impact of research and development internationalisation on environmental, social and governance: Evidence from emerging market multinational enterprises
Authors: Li Qianqiang , Li Jing , Luo Yiru 
Published: May 2024

AbstractPeople are increasingly aware of the extent to which enterprises either improve or harm social welfare, with a growing trend to use environmental, social and governance (ESG) indicators to evaluate and describe efforts in this area. However, most research has neglected multinational enterprises, especially the significant impact of the radical and leapfrogging internationalisation of emerging market multinational enterprises (EMNEs) on sustainable development. This study discusses ESG in the context of the research and development (R&D) internationalisation of EMNEs and uses microdata from Chinese listed manufacturing enterprises from 2010 to 2020. Employing a propensity score matching (PSM) method and difference‐in‐differences (DID) estimation, this study empirically tests the effect of R&D internationalisation on the ESG performance of Chinese enterprises and their boundary conditions. This study finds that R&D internationalisation positively impacts enterprises' ESG performance through two pathways: improving green innovation and the quality of information disclosure. Furthermore, the study confirms the heterogeneous effects of institutional factors. Institutional deficits between home and host countries, along with the nature of private equity in enterprises, effectively enhance the value of the internationalisation of R&D for EMNEs on ESG performance. This study expands the exploration of the antecedents of ESG in the context of internationalisation, enriches the research on the impact effect and boundary conditions of EMNEs' R&D internationalisation and provides practical insights for EMNEs to enhance their ESG through R&D internationalisation.
Novel non‐invasive molecular signatures for oral cavity cancer, by whole transcriptome and small non‐coding RNA sequencing analyses: Predicted association with PI3K/AKT/mTOR pathway
Authors: Vageli Dimitra P. , Doukas Panagiotis G. , Townsend Jeffrey P. , Pickering Curtis , Judson Benjamin L. 
Published: May 2024

AbstractIntroductionIdentification of molecular biomarkers in the saliva and serum of oral cavity cancer patients represents a first step in the development of essential and efficient clinical tools for early detection and post‐treatment monitoring. We hypothesized that molecular analyses of paired saliva and serum samples from an individual would likely yield better results than analyses of either serum or saliva alone.Materials and MethodsWe performed whole‐transcriptome and small non‐coding RNA sequencing analyses on 32 samples of saliva and serum collected from the same patients with oral squamous cell carcinoma (OSCC) and healthy controls (HC).ResultsWe identified 12 novel saliva and serum miRNAs and a panel of unique miRNA and mRNA signatures, significantly differentially expressed in OSCC patients relative to HC (log2 fold change: 2.6–26.8; DE: 0.02–0.000001). We utilized a combined panel of the 10 top‐deregulated miRNAs and mRNAs and evaluated their putative diagnostic potential (>87% sensitivity; 100% specificity), recommending seven of them for further validation. We also identified unique saliva and serum miRNAs associated with OSCC and smoking history (OSCC smokers vs. never‐smokers or HC: log2 fold change: 22–23; DE: 0.00003–0.000000001). Functional and pathway analyses indicated interactions between the discovered OSCC‐related non‐invasive miRNAs and mRNAs and their targets, through PI3K/AKT/mTOR signaling.ConclusionOur data support our hypothesis that using paired saliva and serum from the same individuals and deep sequencing analyses can provide unique combined mRNA and miRNA signatures associated with canonical pathways that may have a diagnostic advantage relative to saliva or serum alone and may be useful for clinical testing. We believe this data will contribute to effective preventive care by post‐treatment monitoring of patients, as well as suggesting potential targets for therapeutic approaches.
Natural Compound‐Rhein and PROTACs Unleash Potent VEGFR‐2 Degraders
Authors: Zhang Ziqing , Xu Meng , Shi Ruling , He Xinyi , Wang Yan , Shao Yongying , Huang Caixia , Zhang Fengyang , Zhang Peixi , Liu Jieqing 
Published: May 2024

AbstractVEGFR‐2 is a prominent therapeutic target in antitumor drug research to block tumor angiogenesis. This study focused on the synthesis and optimization of PROTACs based on the natural product rhein, resulting in the successful synthesis of 15 distinct molecules. In A549 cells, D9 exhibited remarkable antitumor efficacy with an IC50 of 5.88±0.50 μM, which was 15‐fold higher compared to rhein (IC50=88.45±2.77 μM). An in‐depth study of the effect of D9 on the degradation of VEGFR‐2 revealed that D9 was able to induce the degradation of VEGFR‐2 in A549 cells in a time‐dependent manner. The observed effect was reversible, contingent upon the proteasome and ubiquitination system, and demonstrably linked to CRBN. Further experiments revealed that D9 induced apoptosis in A549 cells and led to cell cycle arrest in the G1 phase. Molecular docking simulations validated the binding mode of D9 to VEGFR, establishing the potential of D9 to bind to VEGFR‐2 in its natural state. In summary, this study confirms the feasibility of natural product‐bound PROTAC technology for the development of a new generation of VEGFR‐2 degraders, offering a novel trajectory for the future development of pharmacological agents targeting VEGFR‐2.
Computational Insights into Chromene/pyran Derivatives: Molecular Docking, ADMET Studies, DFT Calculations, and MD Simulations as Promising Candidates for Parkinson's Disease
Authors: Rani Anjali , Aslam Mohd. , Khan Javed , Pandey Garima , Singh Prashant , Maharia R. S. , Nand Bhaskara 
Published: May 2024

AbstractParkinson′s disease (PD) is a neurodegenerative condition characterized by both motor and non‐motor symptoms. Although PD is commonly associated with a decline of dopaminergic neurons in the substantia nigra, other diagnostic criteria and biomarkers also exist. In the search for novel therapeutic agents, chromene and pyran derivatives have shown potential due to their diverse pharmacological activities. This study utilizes a comprehensive computational approach to investigate the viability of chromene/pyran compounds as potential treatments for PD. The drug‐likeness characteristics of these molecules were analyzed using ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) studies. Molecular docking was performed against PDB ID: 2V5Z. The best three molecules chosen were compound 7, compound 24, and compound 67 have a binding energy of −6.7, −8.6, and −10.9 kcal/mol. Molecules demonstrating positive blood‐brain barrier permeability, good solubility, and favorable binding affinity were further evaluated using Density Functional Theory (DFT) calculations and Molecular Dynamics (MD) simulations to assess their electronic structure and stability. DFT calculations indicated that molecule 82 has a dipole moment of 15.70 D. RMSD and RMSF results confirmed the stability of the complexes over a 100 ns simulation, with a maximum of 3 hydrogen bonds formed.
A Bayesian network for estimating hypertension risk due to occupational aluminum exposure
Authors: Zhao Le , Yin Jinzhu , Huan Jiaping , Han Xiao , Zhao Dan , Song Jing , Wang Linping , Zhang Huifang , Pan Baolong , Niu Qiao , Lu Xiaoting 
Published: May 2024

AbstractBackgroundThe correlation between metals and hypertension, such as sodium, zinc, potassium, and magnesium, has been confirmed, while the relationship between aluminum and hypertension is not very clear. This study aimed to evaluate the correlation between plasma aluminum and hypertension in electrolytic aluminum workers by the Bayesian networks (BN).MethodsIn 2019, 476 male workers in an aluminum factory were investigated. The plasma aluminum concentration of workers was measured by inductively coupled plasma mass spectrometry. The influencing factors on the prevalence of hypertension were analyzed by the BN.ResultsThe prevalence of hypertension was 23.9% in 476 male workers. The risk of hypertension from plasma aluminum in the Q2, Q3, and Q4 groups was 5.20 (1.90–14.25), 6.92 (2.51–19.08), and 7.33 (2.69–20.01), respectively, compared with that in the Q1 group. The risk of hypertension from the duration of exposure to aluminum of >10 years was 2.23 (1.09–4.57), compared without aluminum exposure. Area under the curve was 0.80 of plasma aluminum and the duration of exposure to aluminum was based on covariates, indicating that aluminum exposure had important predictive value in the prevalence of hypertension in the occupational population. The results of the study using the BN model showed that if the plasma aluminum of all participants was higher than Q4 (≥47.86 µg/L) and the participants were drinking, smoking, diabetes, central obesity, dyslipidemia, and aged >50 years, the proportion of hypertension was 71.2%.ConclusionsThe prevalence of hypertension increased significantly with the increase of plasma aluminum level.
Trends in the prevalence and incidence of chronic obstructive pulmonary disease among adults aged ≥50 years in the United States, 2000–2020
Authors: Meng Yaxian , Ji Qianqian , Zhang Aijie , Zhan Yiqiang 
Published: May 2024

AbstractBackgroundUnderstanding the trends of the prevalence and incidence rate of chronic obstructive pulmonary disease (COPD) is vital for improving the control and prevention of COPD. We aimed to examine the trends in the prevalence and incidence rate of COPD among adults aged 50 years or older in the United States during 2000–2020.MethodsUtilizing data from the Health and Retirement Study, we analyzed COPD prevalence across survey waves and calculated COPD incidence rates between consecutive interview waves, stratified by gender and race. We employed joinpoint regression models to investigate trends in COPD prevalence and incidence.ResultsThe individuals reporting COPD are more likely to be women and Caucasians. The age‐adjusted prevalence of COPD among adults aged 50 years and over showed an increasing trend throughout the study period, spanning from 9.02% in 2000 to 9.88% in 2020 (average biennial percent change [ABPC] = 0.41, 95% confidence interval [CI]: 0.10, 0.71; p = 0.01). The age‐adjusted incidence rate of COPD among adults aged 50 and over showed a decreasing trend throughout the study period 1031.1 per 100,000 person‐years in 2000 to 700.5 per 100,000 person‐years in 2020 (ABPC = −1.63, 95% CI: −2.88, −0.36; p = 0.02).ConclusionOur findings indicate a rising prevalence of COPD among older adults in the United States since 2000, while the incidence rate of COPD has shown a declining trend.
Weed control and water‐seeded rice response to pyraclonil applied at different timings and in herbicide combinations
Authors: Becerra‐Alvarez Aaron , Marsh Sarah L. , Ceseski Alex R. , Al‐Khatib Kassim 
Published: May 2024

AbstractPyraclonil is a new herbicide to control weeds in California water‐seeded rice (Oryza sativa L.). The objectives of this research were to evaluate weed control and rice response from pyraclonil applied alone at different timings and when applied in combinations with other herbicides. In one field study, pyaclonil was applied at 0.3 lbs a.i. ac−1 on pre‐seed bare ground, 1‐inch flood, 4‐inch flood and 3 days after flooding in water‐seeded rice. In another study, pyraclonil was applied at 0.3 lbs a.i. ac−1 at day of rice seeding and followed by various registered herbicides. Pyraclonil applications resulted in similar weed control across timings. Pyraclonil provided greater than 92% control of smallflower umbrella sedge (Cyperus difformis L.) and broadleaf weeds but less than 60% control of ricefield bulrush [Schoenoplectus mucronatus (L.) Palla] at 42 days after treatment. Watergrass (Echinochloa spp.) control was achieved with pyraclonil if applied before emergence. Early‐season rice injury from pyraclonil was observed; however, rice appeared uninjured later in the season. The addition of other herbicides after a pyraclonil application increased weed control levels across weed species and resulted in grain yields from 6,925 to 8,623 and 9,182 to 10,865 lbs ac−1 in 2019 and 2021, respectively. Pyraclonil provides early‐season weed control and, when incorporated with other herbicides, will be a useful herbicide in water‐seeded rice.
A Macrocyclic Tweezers‐Shaped Receptor for the Biomimetic Recognition of the Gal(α1‐3)Gal Disaccharide of the α‐Gal Antigen
Authors: Milanesi Francesco , Burrini Nastassja , Corti Giona , Roelens Stefano , Francesconi Oscar 
Published: May 2024

AbstractThe Gal(α1‐3)Gal is the terminal disaccharide unit of the α‐Gal epitope [Gal(α1‐3)Gal(β1‐4)GlcNAc], an exogenous antigenic determinant with several clinical implications, found in all non‐primate mammals and in several dangerous pathogens, including certain protozoa and mycobacteria. Its absence in humans makes the α‐Gal epitope an interesting target for several infectious diseases. Here we present the development of a macrocyclic tweezers‐shaped receptor, resulting from the combination of the structural features of two predecessors belonging to the family of diaminocarbazole receptors, which exhibits binding properties in the low millimolar range toward the Gal(α1‐3)Gal disaccharide of the α‐Gal antigen.
Synthesis of Asymmetric Ionic Hybrid Detergents enables Micelles with Scalable Properties including Cell Compatibility
Authors: Wycisk Virginia , Behnke Jan‐Simon , Nielinger Lena , Seewald Marc , Weisner Jörn , Binsch Markus , Wagner Marc‐Christian , Raisch Tobias , Urner Leonhard H. 
Published: May 2024

AbstractIonic detergents enable applications and cause harm in biospheres due to cell toxicity. The utility of covalent combinations between ionic and non‐ionic detergent headgroups in modulating cell toxicity remains speculative due to the yet rarely explored synthesis. We close this gap and establish the modular synthesis of ionic/non‐ionic hybrid detergents. We restructure a combinatorial methallyl dichloride one‐pot coupling into a two‐step coupling, which reduces by‐products, improves product yields, and enables the gram‐scale preparation of asymmetric, cationic/non‐ionic and anionic/non‐ionic hybrid detergents. Our modular synthesis delivers new modalities for the design of ionic detergents, including an unprecedented scaling of properties that determine applications, such as charge, critical micelle concentration, solubilizing properties, hard water tolerance, and cell compatibility. We uncover that shielding the charge in ionic headgroups can switch the detergent species that is toxic to cells from monomers to mixtures of monomers and micellar assemblies. Establishing the chemistry of ionic/non‐ionic hybrid detergents provides a missing evolutionary link in the structural comparison of ionic and non‐ionic detergents, enables an easy synthesis access to yet unexplored chemical spaces of asymmetric hybrid materials, and delivers new modalities for designing the toxicity of supramolecular nanomaterials.
Facile Synthesis of Silanol Group Rich Sn‐Beta for Highly Efficient Isomerization of Glucose to Fructose
Authors: Li Meng , Lu Tianliang , Zhou Shengqiang , Zhou Lipeng , Yang Xiaomei 
Published: May 2024

AbstractThe isomerization of glucose to fructose is an important process in the conversion of biomass into valuable fuels and chemicals. Development of efficient catalyst for this reaction has attracted much attention. In this study, Sn‐Beta zeolites with rich silanols were synthesized for glucose isomerization by solid‐state ion‐exchange method, where Si‐Beta zeolites with different amounts of silanols were applied as the precursors. It is confirmed that open Sn sites show much higher catalytic performance than closed Sn sites for glucose isomerization (about 2.1 times). The silanol amount in Si‐Beta not only affects the formation of framework Sn sites in Sn‐Beta but also influences the isomerization reaction. More silanols in the catalyst can promote the 1,2‐H shift in isomerization and reduce the side reactions of formation of mannose and C3 products. Over 3Sn‐Beta‐3h with rich silanols, 64 % of fructose yield was obtained. Furthermore, the prepared Sn‐Beta catalyst is stable and recyclable. High fructose yield and facile synthesis method of Sn‐Beta reported in this work will contribute to the development of biomass and sugar industry.
Evaluating integration and performance of containerized climate applications on a Hewlett Packard Enterprise Cray system
Authors: Abraham Subil , Prout Ryan , Robinson Thomas , Blanton Chris , Davis Matthew 
Published: May 2024

SummaryContainers have taken over large swaths of cloud computing as the most convenient way of packaging and deploying applications. The features that containers offer for packaging and deploying applications translate to high performance computing (HPC) as well. At The National Oceanic and Atmospheric Administration, containers provide an easy way to build and distribute complex HPC applications, allowing faster collaboration, portability, and experiment computer environment reproducibility amongst the scientific community. The challenge arises when applications rely on message passing interface (MPI). This necessitates investigation into how to properly run these applications with their own unique requirements and produce performance on par with native runs. We investigate the MPI performance for benchmarks and containerized climate models for various containers covering selection of compiler and MPI library combinations from the Cray provided programming environments on the Cray XC supercomputer GAEA. Performance from the benchmarks and the climate models shows that for the most part containerized applications perform on par with the natively built applications when the system optimized Cray MPICH libraries are bound into the container, and the hybrid model containers have poor performance in comparison. We also describe several challenges and our solutions in running these containers, particularly challenges with heterogeneous jobs for the containerized model runs.
Green bonds and environmental performance: The effect of management attention
Authors: Ordonez‐Borrallo Ruben , Ortiz‐de‐Mandojana Natalia , Delgado‐Ceballos Javier 
Published: May 2024

AbstractGreen bonds have attracted significant interest in the business and financial sectors, yet the environmental performance outcomes among issuing firms have been uneven. Drawing on the attention‐based view framework, this study examines the role of corporate green bond issuance in directing attention to environmental issues across organizational levels. Additionally, we investigate how internal conditions, such as growth, profitability, and indebtedness, influence the translation of attention into improved environmental performance. Using a matched sample of 160 paired firms from 23 countries and nine sectors, our results emphasize the significance of both green bond intensity and internal conditions in shaping how green bonds impact environmental performance. These results contribute to the fields of sustainable finance and attention‐based view theory, offering new insights into the influence of green bonds on firms' environmental performance.
II‐Scheme Heterojunction Frameworks Based on Covalent Organic Frameworks and HKUST‐1 for Boosting Photocatalytic Hydrogen Evolution
Authors: Ma Tiantian , Liu Zhijie , Deng Jiaqi , Han Enshan , Liang Jun , Wang Ruihu 
Published: May 2024

AbstractCovalent organic frameworks (COFs) are one type of promising polymer semiconductors in solar‐driven hydrogen production, but majority of COFs‐based photocatalytic systems show low photocatalytic efficiency owing to lack of metal active sites. Herein, we reported II‐Scheme heterojunction frameworks based on COF (TpPa‐1) and metal‐organic framework (HKUST‐1) for highly efficient hydrogen production. The coordination bonding directed self‐assembly of HKUST‐1 on the surface of TpPa‐1 endows the heterojunction frameworks (HKUST‐1/TpPa‐1) with strong interface interaction, optimized electronic structures and abundant redox active sites, thus remarkably boosting photocatalytic hydrogen evolution. The hydrogen evolution rate for optimal HKUST‐1/TpPa‐1 is as high as 10.50 mmol g−1 h−1, which is significantly enhanced when compared with that of their physical mixture (4.13 mmol g−1 h−1), TpPa‐1 (0.013 mmol g−1 h−1) and Pt‐based counterpart (6.70 mmol g−1 h−1). This work offers a facile approach to the construction of noble‐metal‐free II‐Scheme heterojunctions based on framework materials for efficient solar energy conversion.
Synthetic abnormal mast cell particles successfully mimic neoplastic mast cells by flow cytometry
Authors: Davis Patricia M. , Ravkov Eugene , de Geus Martina , Clauss Zach , Lee John , Nguyen Anh Tuan , Hartmann Marsha , Kim Jeffrey , George Tracy I. , Lin Leo , Ng David P. 
Published: May 2024

AbstractClinical flow cytometry laboratories require quality control materials for assay development, validation, and performance monitoring, including new reagent lot qualification. However, finding suitable controls for populations with uncommonly expressed antigens or for rare populations, such as mast cells, can be difficult. To that end, we evaluated synthetic abnormal mast cell particles (SAMCP), developed together with, and manufactured by, Slingshot Biosciences. The SAMCP's were designed to phenotypically mimic abnormal neoplastic mast cells: they were customized to have the same light scatter and autofluorescence properties of mast cells, along with surface antigen levels of CD45, CD33, CD117, CD2, CD25, and CD30 consistent with that seen in mast cell disease. We evaluated several performance characteristics of these particles using ARUP's high sensitivity clinical mast cell assay, including limit of detection, off‐target activity and FMO controls, precision, scatter properties of the particles utilizing several different cytometer platforms, and particle antigen stability. The phenotype of the SAMCP mimicked abnormal mast cells, and they could be distinguished from normal native mast cells. FMO controls demonstrated specificity of each of the markers, and no off‐target binding was detected. The limit of detection of the particles spiked into normal bone marrow was found to be ≤0.003% in a limiting dilution assay. The mast cell particles were found to perform similarly on Becton Dickinson Lyric, Cytek Aurora, and Beckman Coulter Navios and CytoFLEX platforms. Within run and between run precision were less than 10% CV. SAMCP were stable up to 13 days with minimal loss of antigen fluorescence intensity. The SAMCP's were able to successfully mimic neoplastic mast cells based on the results of our high sensitivity mast cell flow cytometry panel. These synthetic cell particles represent an exciting and innovative technology, which can fulfill vital needs in clinical flow cytometry such as serving as standardized control materials for assay development and performance monitoring.
Directed Arylation of 7‐Oxabicyclo[2.2.1]heptane to Prepare 3D Fragments
Authors: Caplin Max J. , Alderson Imogen M. , Foley Daniel J. 
Published: May 2024

AbstractDirected Pd‐catalysed β‐(hetero)arylation of the 7‐oxabicyclo[2.2.1]heptane framework is described. Arylated products were formed in up to 99 % yield, and heteroarylated products in up to 88 % yield with complete diastereoselectivity. Different minor diarylated side products were formed, depending on whether electron deficient aryl or pyridyl iodides were used as the coupling partners. Cleavage of the 8‐aminoquinoline directing group provided small bridged compounds that may be of value in fragment based drug discovery.