bluuebunny/crossref_metadata_2025_split huggingface dataset:
Biocatalytic Desymmetrization for the Atroposelective Synthesis of Axially Chiral Biaryls Using an Engineered Imine Reductase
Authors: Zhang Pengpeng , Yuan Bo , Li Junkuan , Li Congcong , Guo Jiaxin , Zhang Bowen , Qu Ge , Su Hao , Turner Nicholas J. , Sun Zhoutong 
Published: September 2024

AbstractThe enzymatic atroposelective synthesis of biaryl compounds is relatively rare, despite considerable attention received by biocatalysis in the academic and industrial sectors. Imine reductases (IREDs) are an important class of enzymes that have been applied in the asymmetric synthesis of chiral amine building blocks. In this study, two IREDs (IR140 and IR189) were identified to catalyze the efficient desymmetrization of biaryls utilizing various amine donors. Further protein engineering enabled the identification of variants (IR189 M8–M9 and IR189 M13–M14) that are able to catalyze the formation of both (R) and (S) atropisomers in excellent yields and atroposelectivities (24 examples, up to 99 % ee and yield). The absolute configuration and rotational barriers were confirmed, and the reactions were readily scaled up to allow isolation of the atropisomeric product in 99 % ee and 82 % yield. The optically pure biaryl amines were further derivatized into various synthetically useful atropisomers. To shed light on the molecular recognition mechanisms, molecular dynamics (MD) simulations were performed, offering plausible explanations for the improved atroposelectivity and enzymatic activity. The current strategy expands the scope of the IRED‐catalyzed synthesis of axially chiral biaryl amines, contributing significantly to the field of atroposelective biocatalysis.
Size‐Dependent Catalytic Activity Over MOF‐Derived Cobalt Oxide Supported PdO Nanoparticles in Suzuki Reaction
Authors: Pan Shiguang , Chen Xue , Chen Yang , Liu Dan , Guo Jia , Kuvarega Alex T. , Mamba Bhekie B. , Gui Jianzhou 
Published: September 2024

ABSTRACTPalladium nanoparticles immobilized on ZIF 67‐derived porous CoOx were prepared by wet‐impregnation method, followed by calcination at different temperatures. The calcination temperature has been employed to effectively manipulate the size of metal nanoparticles, where higher calcination temperatures resulted in larger sizes. The experimental results revealed that by manipulating the calcination temperature, the synthesis of palladium nanoparticles with varying sizes could be effectively controlled. Increasing the calcination temperature resulted in larger particle sizes. At a calcination temperature of 350°C, the synthesis process produced the smallest palladium nanoparticles, averaging 1.35 nm in size, facilitating the reaction between aryl halides and arylboronic acids with yields ranging from 83% to 99%. Furthermore, these nanoparticles demonstrated superior catalytic activity and recyclability.
Chlorine‐Thymol Substituted Silicon (IV) Phthalocyanines: Synthesis, Characterization, and In Vitro Acetylcholinesterase (AChE)/Butyrylcholinesterase (BChE) Inhibitory Effect
Authors: Aktas Kamiloglu Ayse , Arslan Tayfun , Tekin Askın , Kantekin Halit , Acar Irfan 
Published: September 2024

ABSTRACTIn this study, novel chlorine‐thymol derivatives (1,3‐bis(4‐chloro‐2‐isopropyl‐5 methylphenoxy)propan‐2‐ol (Thy‐OHI) and 2‐[2‐(4‐chloro‐2‐isopropyl‐5‐methylphenoxy)ethoxy]ethanol (Thy‐OHII)) and axially di‐4‐chloro‐2‐isopropyl‐5‐methylphenoxy (Thy‐SiPc), 1,3‐bis(4‐chloro‐2‐isopropyl‐5‐methylphenoxy)propanoxy (Thy‐OHI‐SiPc), and 2‐[2‐(4‐chloro‐2‐isopropyl‐5‐methylphenoxy)ethoxy]ethanoxy (Thy‐OHII‐SiPc) substituted silicon phthalocyanine compounds were obtained, and their structures were elucidated by the combination of various methods such as NMR, IR, UV–Vis, and MS. The inhibitory effects of these compounds (Thy‐OHI, Thy‐OHII, Thy‐SiPc, Thy‐OHI‐SiPc and Thy‐OHII‐SiPc), synthesized for the first time, on cholinesterase enzymes (AChE and BChE) were investigated in the laboratory environment. In the studies, notably Thy‐OHI‐Si and thymol derivative ligand Thy‐OHII displayed significant inhibition against AChE and BChE.
Boron nitride nanosheets synergized with two‐dimensional micron silver sheets to enhance thermal conductivity and insulation of epoxy resin composites
Authors: Zhang Wenchao , Xiao Yutong , Liang Yuan , Chen Qingguo , Yue Dong , Feng Yu 
Published: September 2024

AbstractWith the rapid progress of the advanced electronic device industry, precision electronic instruments are gradually developing towards miniaturization. In this case, epoxy resin gradually attracts people's attention, but its intrinsic thermal conductivity is not high, and the resulting heat dissipation problem limits the further application of epoxy resin in the field of electronic packaging. Therefore, how to enhance the thermal conductivity of epoxy resins has become an urgent problem in the field of electronic packaging. In this work, BNNS was successfully prepared by stripping h‐BN into a flaky two‐dimensional material, which was added to the epoxy resin as a filler to make the composite material. And on the basis of the above, two‐dimensional micron silver flakes (AgMS) with different mass fractions were added to the composites, and the AgMS/BNNS/EP composites were successfully prepared. When BNNS was 25 wt% and AgMS was 1 wt%, its out‐of‐plane thermal conductivity was enhanced from 0.17 W m−1 K−1 of pure epoxy resin to 0.43 W m−1 K−1. When BNNS was 20 wt% and AgMS was 1 wt%, the breakdown strength was enhanced from 105 kV/mm for pure epoxy to 130 kV/mm. This work provides a new strategy for synthesizing high‐thermal‐conductivity epoxy matrix composites.
Embodied and dialogical basis for understanding humans with information: A sustainable view
Authors: Suorsa Anna 
Published: September 2024

AbstractIn this conceptual paper I suggest that hermeneutic phenomenological view on humans in the world can lay a premise to understand our embodied, dialogical way of living in the world with information of all kinds. This gives us ethical stance to the development of information‐intensive world and points out our limits as human beings. First, I explicate the implicit and explicit traces of phenomenology in the field of Library and Information Studies (LIS). After that, I continue to explicate how human beings and their relation to the world of information can be conceptualized also by the means of understanding, and dialogicality, with hermeneutic phenomenology of Martin Heidegger, 1985 and Hans‐Georg Gadamer, 2004 T. Then, I introduce the concepts and conceptions of understanding human beings as living bodies in the world, based on hermeneutic phenomenology of Maurice Merleau‐Ponty, 2006. Together, these form a strong basis for understanding humans with information in their environment. Finally, I explicate why it is essential and meaningful to understand humans as embodied and dialogical, to be able to understand and examine information use, action, and interaction in our field in different contexts critically and sustainably.
A longitudinal health promotion program for autistic children and their caregivers: Impact of an urban community‐based program
Authors: Ketcheson Leah R. , Loetzner Franziska , Wentz Chandler F. , Miller Samantha , Pitchford E. Andrew 
Published: September 2024

AbstractAutistic children, as well as their primary caregivers (e.g., parents), experience greater health disparities when compared with the general population. Despite this reality, there has been relatively little priority placed on promoting positive trajectories of health in either of these underserved populations. The primary purpose of this study was to examine the impact of participation in a 12‐month, longitudinal health promotion program designed for both autistic children and their parent. A total of 27 families participated in the intervention, including 29 autistic children (83% male, M = 8.28 ± 3.60 years) and 27 parents (93% female, M = 40.04 ± 7.95). Families attended in‐person health promotion programming for 90 min per week. Children and parents were evaluated at four time points across the program, including baseline (0‐months), 4‐months, 8‐months, and 12‐months. Children were measured on fundamental motor competence, physical fitness, body composition, and proxy‐reported physical activity. Parents were measured on body composition, physical fitness, and self‐reported physical activity. Significant improvements were observed for autistic children in motor competence (p < 0.001) and grip strength (p = 0.006), and for parents in body mass index (p = 0.004) and aerobic capacity (p = 0.003) across the 12‐month intervention. Differing trajectories of improvement were noted between urban‐ and suburban‐dwelling families on multiple outcomes. The knowledge acquired from this research may offer initial support for the need to bolster opportunities for accessible and ongoing health promotion programs for both autistic children and their parents.
Implementing Industry 4.0 and circular economy through the developmental culture perspective—Driving a competitive advantage in the manufacturing industry
Authors: Piyathanavong Vichathorn , Olapiriyakul Sun , Garza‐Reyes Jose Arturo , Kumar Vikas , Huynh Van‐Nam , Karnjana Jessada 
Published: September 2024

AbstractThe transition towards Industry 4.0 and circular economy (CE) is increasingly important for the manufacturing sector in the emerging economy context, where culture plays an important role. This study explores how organisational culture, i.e., developmental culture, influences Industry 4.0 and CE transition to achieve a competitive advantage. The findings are based on 354 survey responses from manufacturing firms in Thailand. Structural Equation Modelling (SEM) was adopted to explore the mediation effect of Industry 4.0 and CE between developmental culture and competitive advantage and direct relationships. The developmental culture is examined as the firm's intrinsic factor in advancing Industry 4.0 and CE implementation. The direct effect of Industry 4.0 on CE adoption is analysed. The results indicate the positive influence of developmental culture on Industry 4.0 and CE transition and their positive impact on competitive advantage. This implies that firms should align their cultural characteristics with developmental culture as part of their strategic approaches towards adopting Industry 4.0 and CE principles. This study expands the literature by incorporating the influence of developmental culture to improve the understanding of the intrinsic influencing factor that leads to effective Industry 4.0 and CE implementation.
Transforming the agri‐food sector through eco‐innovation: A path to sustainability and technological progress
Authors: Chaparro‐Banegas Nuria , Sánchez‐Garcia Mercedes , Calafat‐Marzal Consuelo , Roig‐Tierno Norat 
Published: September 2024

AbstractThe rapid transformation in the way people live has become a concern for countries around the world. Innovation can offer a strategy to address sustainable development challenges in all areas of society. Traditionally, the agri‐food sector has had low levels of innovation and research and development (R&D). Despite its negative environmental effects, its value for society is unquestionable. Therefore, the agri‐food sector must not lag behind other sectors in embracing the technological progress that contributes to sustainable development. The scientific literature contains studies of eco‐innovation drivers and barriers. Nevertheless, research on low‐technology sectors such as the agri‐food sector is scarce. To address this research gap, this paper identifies the internal and external factors that are necessary for in‐firm eco‐innovation and whose absence can constrain or block eco‐innovation development. Data were gathered from Spanish agriculture and industrial agri‐food firms in 2022 based on primary statistical information collected in a 2022 survey to obtain data on their activity in the period 2017–2021. Necessary condition analysis (NCA) reveals three main findings: (i) internal factors are more relevant than external factors, (ii) the type of firm and the degree of eco‐innovation development affect the importance of internal and external factors, and (iii) agricultural and industrial agri‐food firms prioritize different stages of eco‐innovation development because of the higher complexity and technological progress of industrial firms. These results highlight eco‐innovation as a key strategy to enhance the competitiveness and sustainability of the sector. By prioritizing internal factors and fostering eco‐innovation through environmental training, green relationships, and support networks, companies can progress toward more sustainable and technologically advanced practices, thus contributing to the overall sustainable development of the sector. This underscores the importance of policies that promote training, investment in R&D, environmental and fiscal regulation, and collaboration to drive eco‐innovation and sustainability in the agri‐food sector.
The efficacy of neoadjuvant immunotherapy and lymphocyte subset predictors in locally advanced esophageal squamous cell carcinoma: A retrospective study
Authors: Wang Ruotong , Wen Shaodi , Du Xiaoyue , Xia Jingwei , Hu Bowen , Zhang Yihan , Zhou Guoren , Jiang Feng , Lu Xiaomin , Zhu Miaolin , Xu Xinyu , Shen Bo 
Published: September 2024

AbstractBackgroundDespite the recognized therapeutic potential of programmed cell death protein 1/programmed death‐ligand 1 (PD‐1/PD‐L1) inhibitors in advanced esophageal squamous cell carcinoma (ESCC), their role in neoadjuvant therapy and reliable efficacy biomarkers remain elusive.Materials and MethodsWe retrospectively analyzed locally advanced ESCC patients who underwent surgery following a 2‐cycle platinum and paclitaxel‐based treatment, with or without PD‐1 inhibitors (January 2020–March 2023). We assessed peripheral blood indexes and tertiary lymphoid structures (TLS) density to evaluate their impact on pathological response and prognosis, leading to a clinical prediction model for treatment efficacy and survival.ResultsOf the 157 patients recruited, 106 received immunochemotherapy (ICT) and 51 received chemotherapy (CT) alone. The ICT group demonstrated a superior pathological response rate (PRR) (47.2% vs. 29.4%, p = 0.034) with comparable adverse events and postoperative complications. The ICT group also showed a median disease‐free survival (DFS) of 39.8 months, unattained by the CT group. The 1‐year DFS and overall survival (OS) rates were 73% and 91% for the ICT group, and 68% and 81% for the CT group, respectively.We found higher baseline activated T cells, lower baseline Treg cells, and a decreased posttreatment total lymphocyte and CD4+/CD8+ ratio predicted an enhanced PRR. Reduced posttreatment CD4+/CD8+ ratio and increased NK cells were associated with prolonged survival, while higher TLS density indicated poorer prognosis. Among ICT group, a lower posttreatment CD4+/CD8+ ratio indicated longer DFS and reduced posttreatment B cells indicated longer OS. A nomogram integrating these predictors was developed to forecast treatment efficacy and survival.ConclusionThe combination of PD‐1 inhibitors and chemotherapy appears promising for locally advanced ESCC. Evaluating the differentiation status and dynamic changes of peripheral blood immune cells may provide valuable predictive insights into treatment efficacy and prognosis.
Chemical Characterization and Insecticidal Activities of the Essential Oils from the Different Parts of Ocimum gratissimum var. suave (Willd.) Hook. f.
Authors: Liu Ao , Zhang Yu‐Chen , Qi Yuan‐Tong , Wang Jia‐Zhu , Wang Dan , Du Shu‐Shan 
Published: September 2024

AbstractIn this research, the essential oils (EOs) from different parts of Ocimum gratissimum var. suave were chemically characterized and evaluated for insecticidal activity, especially against two common storage pests of Chinese herbal medicines: Tribolium castaneum and Liposcelis bostrychophila. Ocimum gratissimum is a plant with several medicinal values in traditional Chinese medicine. In the study, EOs were successfully extracted from inflorescences (OGI) and stem‐leaf (OGLS) parts of O. gratissimum by steam distillation and 16 compounds were identified by gas chromatography‐mass spectrometry (GC‐MS), of which eugenol was the major constituent in both extracts. In fumigation toxicity tests against both pests, the EOs showed limited toxicity against T. castaneum but showed better toxicity against L. bostrychophila. Contact toxicity tests showed that OGLS had better insecticidal potential than OGI, while the insecticidal effect of eugenol sometimes exceeded that of EOs. In addition, repellency experiments showed that O. gratissimum EOs repelled the pests to varying degrees, with the effect being influenced by concentration and exposure time. The results suggest that O. gratissimum EOs could be a promising alternative to synthetic insecticides for sustainable utilization.
Evaluation of Anti‐Hyperlipidemic Activity of the Seeds Extracts of Ficus carica: In Vitro and In Silico Approaches
Authors: Fayyaz Saira , Islam Muhammad , Ahmed Abrar , Saeed Hamid 
Published: September 2024

ABSTRACTObesity and hyperlipidemia have become major disorders predominantly causing prevailing cardiovascular diseases and ultimately death. The prolonged use of anti‐obesity drugs and statins for reducing obesity and blood lipid levels is leading toward adverse effects of kidneys and muscles, specifically rhabdomyolysis. The objective of this study is to evaluate potential of seeds of Ficus carica against hyperlipidemia. Various extracts and isolated compounds from fig seeds were analyzed and evaluated for their anti‐hyperlipidemic potential. Methanol extract and its ethyl acetate fraction showed maximum pancreatic lipase inhibition of 61.93% and 86.45% in comparison to reference drug Orlistat. Four compounds isolated by HPLC‐PDA technique were determined as Gallic acid, Catechin, Epicatechin, and Quercetin also showed strong potential to inhibit enzyme pancreatic lipase comparable to Orlistat. These isolated compounds were further analyzed for molecular docking and MM‐GBSA studies. Three ligands, namely Quercetin, Epicatechin, and Catechin were found more effective against pancreatic lipase as these possessed docking scores (−9.881, −9.741, −9.410) higher to that of the reference ligand Orlistat (−5.273). The binding free energies of these compounds were −55.03, −56.54, and 60.35 kcal/mol, respectively. The results have shown that Quercetin has the highest binding affinity correlating with the highest inhibition of pancreatic lipase enzyme 1LPB. Hence, it is suggested that seeds of F. carica have promising anti‐hyperlipidemic potential and foremost in reducing obesity.
Synthesis of a 13C/2H Labeled Building Block to Probe the Phosphotyrosine Interactome Using Biomolecular NMR Spectroscopy
Authors: Kratzwald Sarah , Schwarz Thomas C. , Ledolter Karin , Hlavac Matus , Felkl Manuel , Becker Christian F. W. , Konrat Robert , Lichtenecker Roman J. 
Published: September 2024

AbstractPhosphotyrosine (pTyr) recognition coordinates the assembly of protein complexes, thus controlling key events of cell cycle, cell development and programmed cell death. Although many aspects of membrane receptor function and intracellular signal transduction have been deciphered in the last decades, the details of how phosphorylation alters protein‐protein interaction and creates regulating switches of protein activity and localization often remains unclear. We developed a synthetic route to a protected phophotyrosine building block with isolated 13C‐1H spins in the aromatic ring. The compound can be used for solid phase peptide synthesis (SPPS) and readily applied to study affinity, dynamics and interactions on an atomic level using NMR spectroscopy. As a first example, we prepared an isotopologue of a pTyr containing 12mer peptide (pY1021) as part of the platelet‐derived growth factor to analyze the binding to the phospholipase C‐γ (PLCγ‐1) SH2 domain.
A New Bubble Image Model Based on the Recognition of Bubble Flow
Authors: Li Guohui , Liu Xue , Liu Yang 
Published: September 2024

AbstractIn this study, a new ellipse‐fitting algorithm is proposed to achieve the reconstruction of bubble shapes in bubbly flow captured by a high‐speed camera in the gas–liquid two‐phase column reactor. Bubble flow patterns and geometric parameters in the experimental images are recognized and identified successfully, represented by means of the topological parameters. Three logical steps are carried out in detail. First, the area threshold and the circularity factors are established to identify the bubbles whether belonging to a single bubble or not. The overlapping bubbles in images can be separated from single bubbles based on a watershed segmentation algorithm. Second, a single bubble image and an overlapping bubble image are combined into one image. After that, statistical analysis for the size distributions and ellipse area bubbles is performed for further analysis and discussion. The advantage of this algorithm is that it can make use of a set of major and minor axes of an ellipse to capture the ellipse parameters more effectively. Simulation results are well agreed with experimental measurements. Moreover, it can be used to detect many ellipse‐like bubbles that are dispersed in high‐speed camera images, indicating that it is a better strategy for the recognition and identification of bubbly turbulent flow accurately.
The Structural Regulation of Photosensitive Unit and Conjugation in COFs for Efficient Photocatalytic H2 Evolution
Authors: Zhang Guohui , Ma Shuwei , Yang Jilu , Zhang Jin , Si Wenbo , Cao Yuping , Qin Wenwu , Jia Zhaowei 
Published: September 2024

AbstractThe photosensitive unit and conjugation play a significant role in photocatalytic performance of covalent organic frameworks (COFs). In this work, a series of COFs that introduced the phenyl phenanthridine as photosensitive unit with different planarity of linkages were synthesized and the common regulation between them for photocatalysis hydrogen evolution reaction (HER) was also studied. The results indicate that DHTB‐PPD, with 2/3 planarity linkages (β‐ketoenamine/imine is 2/3) and the phenyl phenanthridine as building blocks, shows the narrowest bandgap and the strongest charge separation efficiency. Therefore, it shows the highest H2 production rate of 12.13 mmol g−1 h−1. The optimal photocatalytic efficiency of DTHB‐PPD can be attributed to the combined effect of the photosensitive unit and the long‐range ordering of the COF skeleton. According to The Density Functional Theory (DFT), the O site on β‐ketoamine is the most possible H2 generation site, but the photocatalytic efficiency of TP‐PPD, with the highest skeletal conjugation and the highest proportion of β‐ketoamine is not the most efficient photocatalyst, indicating that the long‐range ordering of COFs is important on photocatalytic performance. Thus, these findings provide valuable guidance for the structural design of COFs photocatalysts.