bluuebunny/crossref_metadata_2025_split huggingface dataset:
A Practical Synthetic Route to Cinnolines: Application to the Design and Synthesis of RSV NNI Inhibitor JNJ‐8003 Analogues
Authors: Van Ham Rick , Lehuédé Valentin , La Torre Mathéo , Matcha Kiran 
Published: January 2025

AbstractThe manuscript describes the development of an efficient synthetic route to cinnolines, facilitating faster access to JNJ‐8003 related Respiratory Syncytial Virus (RSV) non‐nucleoside (NNI) inhibitors. Starting from correctly functionalized aryl halides, a Sonogashira reaction followed by SNAr reaction with hydrazine 1,2‐dicabroxylate reagents provided dihydrocinnolines directly via in situ 6‐endo‐dig cyclization. The dihydrocinnolines were conveniently transformed to corresponding cinnolines in one step. Notably, this three‐step route to cinnolines is more practical and safer than traditional methods that involve hazardous diazo intermediates. The methodology demonstrated a broad substrate scope. Strategic selection of a readily available aryl halide enabled the synthesis of diverse cinnolines that served as JNJ‐8003 analogues through late‐stage functionalization. Furthermore, by capitalizing the inherent reactivity of aryl halides toward SNAr reactions, we explored the synthesis of various heteroaromatic cinnolines. Given the extensive biological properties exhibited by cinnolines, our approach is poised to inspire further investigations in this field.
Switching Photoluminescence Wavelength of Arylated Single‐walled Carbon Nanotubes by Utilizing Steric Hindrance in Reductive Arylation
Authors: Maeda Yutaka , Iguchi Yui , Zhao Pei , Suwa Atsushi , Taki Yasunari , Kawada Kentaro , Yamada Michio , Ehara Masahiro , Kako Masahiro 
Published: January 2025

Abstract(6,5)‐enriched single‐walled carbon nanotubes (SWCNTs) were reductively arylated using sodium naphthalenide and monosubstituted and disubstituted iodobenzene derivatives to control their photoluminescence (PL) properties. In the reactions with substituted iodobenzenes, the degree of functionalization was influenced by the substituents on the aryl groups depending on their position, which allowed us to realize control of the PL intensity and wavelength. The methyl or methoxy group at the 2‐position and methyl groups at the 3,5‐positions of the phenyl group respectively increased the E11** PL and E11* PL selectivity at ~1230 and ~1100 nm. Methyl groups at the 2,6‐positions emerged two new PL peaks. These PL characteristics were prominently observed in the (6,4) SWCNT adducts, which were separated by gel chromatography. Theoretical calculations of model compounds showed that the effect of the substituent at the ortho‐position on the relative stability of the isomers with different binding configurations was greater for the diarylated SWCNTs than for the hydroarylated SWCNTs. Experimental and theoretical calculation results revealed that the choice of substituents on the benzene ring was effectively used to modulate the PL wavelength, and these substituents had a considerable effect on the favorable binding configuration of the SWCNT adduct and relative stability and PL wavelength of the conformational isomers.
Development of Off‐On Near‐Infrared Fluorescent Probes for Sensitive In Vivo Imaging of Amyloid‐β Species with Enhanced Pharmacokinetics
Authors: Liu Qingchen , Men Yiming , Fang Daqing , Miao Yinxing , Ye Deju , Liu Hong 
Published: January 2025

AbstractThe fluorescent imaging of pathologically accumulated β‐amyloid (Aβ) proteins is of significant importance to the diagnosis of Alzheimer's disease (AD). In the paper, we prepare two new NIR probes, NIR‐1 and NIR‐2, through hydrophilic modification of introducing water‐soluble bioactive groups such as polyethylene glycol (PEG) and morpholine to tune in vivo pharmacokinetics for specific detection of soluble and insoluble Aβ species. The in vitro assessments confirm that both NIR‐1 and NIR‐2 display strong near‐infrared (NIR) fluorescence (FL) enhancement upon interaction with Aβ42 monomers, oligomers or aggregates (λem>670 nm) and show highly sensitive, rapid and selective response towards Aβ42 species. After i. v. injection, each probe showed fast blood‐brain barrier (BBB) penetration and immediately produced intense FL signals in the brain of APP/PS1 AD model mice at 10 min. Moreover, compared with NIR‐2, NIR‐1 bearing a hydrophilic PEG chain displayed not only more rapid clearance but also lower background signal to efficiently distinguish APP/PS1 mice and wild‐type mice with higher signal‐to‐background ratio, which was further validated by ex vivo histological staining of brain tissues. Therefore, due to its excellent pharmacokinetics, NIR‐1 shows great promise as an effective NIR probe for specific detection of Aβ species.
Synthesis of trans‐Fused 3,6‐Anhydro Hexofuranose Frameworks via Catalytic Hydrogenolysis Triggered Debenzylative Intramolecular Acetalation
Authors: Li Yu , Wang Zhi‐mei , Tao Wen‐xiang , Yang Jian‐chen , Tanabe Genzoh , Muraoka Osamu , Li Wei , Xie Wei‐Jia 
Published: January 2025

AbstractPresented herein is the chemical construction of unprecedented 3,4‐trans‐3,6‐anhydro hexofuranose frameworks. The disfavored 3,6‐anhydro hexofuranosides were effectively established by Pd‐catalyzed debenzylative intramolecular acetalation for the first time. The critical roles of benzyl protection and Pd as catalyst were demonstrated. Various 3,4‐trans‐3,6‐anhydro sugars including sauropunol E was first obtained in satisfactory yields. Pharmaceutical investigation of the sauropunol E and its analogues revealed their potential application as anti‐inflammatory agents.
Towards Improved Peptidic α‐Ketoamide Inhibitors of the Plasmodial Subtilisin‐Like SUB1: Exploration of N‐Terminal Extensions and Cyclic Constraints
Authors: Puszko Anna K. , Batista Fernando A. , Ejjoummany Abdelaziz , Bouillon Anthony , Maurel Manon , Adler Pauline , Legru Alice , Martinez Mariano , Ortega Varga Laura , Hadjadj Margot , Alzari Pedro M. , Blondel Arnaud , Haouz Ahmed , Barale Jean‐Christophe , Hernandez Jean‐François 
Published: January 2025

AbstractAfter more than 15 years of decline, the Malaria epidemy has increased again since 2017, reinforcing the need to identify drug candidates active on new targets involved in at least two biological stages of the Plasmodium life cycle. The SUB1 protease, which is essential for parasite egress in both hepatic and blood stages, would meet these criteria. We previously reported the structure‐activity relationship analysis of α‐ketoamide‐containing inhibitors encompassing positions P4‐P2’. Despite compounds with high inhibitory potencies were identified, their antiparasitic activity remained limited, probably due to insufficient cell permeability. Here, we present our efforts to improve it through the N‐terminal introduction of basic or hydrophobic moieties and/or cyclization. Compared to our previous reference compounds 1/2 (Ac‐Ile/Cpg‐Thr‐Ala‐AlaCO‐Asp‐Glu (Oall)‐NH2), we identified analogues with improved Pf‐/PvSUB1 inhibition (IC50 values in the 10–20 nM range) and parasite growth inhibition (up to 98 % at 100 μM). The increase in potency was mainly observed when increasing the overall hydrophobicity of the compounds. Conjugation to the cell penetrating peptide octa‐arginine was also favorable. Finally, the crystal structure of PvSUB1 in complex with compound 15 has been determined at 1.6 Å resolution. Compared to compound 1, this structure extended to the P5 residue and revealed two additional hydrogen bonds.
Application of an Improved Differential Evolution Algorithm in Practical Engineering
Authors: Shen Yangyang , Wu Jing , Ma Minfu , Du Xiaofeng , Niu Datian 
Published: January 2025

ABSTRACTThe differential evolution algorithm, as a simple yet effective random search algorithm, often faces challenges in terms of rapid convergence and a sharp decline in population diversity during the evolutionary process. To address this issue, an improved differential evolution algorithm, namely the multi‐population collaboration improved differential evolution (MPC‐DE) algorithm, is introduced in this article. The algorithm proposes a multi‐population collaboration mechanism and a two‐stage mutation operator. Through the multi‐population collaboration mechanism, the diversity of individuals involved in mutation is effectively controlled, enhancing the algorithm's global search capability. The two‐stage mutation operator efficiently balances the requirements of the exploration and exploitation stages. Additionally, a perturbation operator is introduced to enhance the algorithm's ability to escape local optima and improve stability. By conducting comprehensive comparisons with 15 well‐known optimization algorithms on CEC2005 and CEC2017 test functions, MPC‐DE is thoroughly evaluated in terms of solution accuracy, convergence, stability, and scalability. Furthermore, validation on 57 real‐world engineering optimization problems in CEC2020 demonstrates the robustness of the MPC‐DE. Experimental results reveal that, compared to other algorithms, MPC‐DE exhibits superior convergence accuracy and robustness in both constrained and unconstrained optimization problems. These research findings provide strong support for the widespread applicability of multi‐population collaboration in differential evolution algorithms for addressing practical engineering problems.
Unstructured Text Data Security Attribute Mining Method Based on Multi‐Model Collaboration
Authors: Wang Xiaohan , Du Xuehui , Lv Hengyi , Shang Siyuan , Liu Aodi 
Published: January 2025

ABSTRACTAccess control is a critical security measure to ensure that sensitive information and resources are accessed only by authorized users. However, attribute‐based access control in the big data environment faces challenges such as a large number of entity attributes, poor availability, and difficulty in manual labeling. In this paper, we focus on the problem of mining and optimizing security attributes of unstructured data resources and propose a method for mining security attributes of unstructured textual data based on multi‐model collaboration. First, we utilize unsupervised methods to extract candidate attributes from textual resources, and then weight the results of multiple methods using rough set theory to obtain the optimal result. Second, considering various factors including the text itself and the candidate attributes, we construct a feature vector consisting of 45 categories to represent the candidate attributes. Third, we employ a multi‐model voting method to collaboratively train the attribute mining model and obtain the security attributes of textual resources. Finally, based on HowNet, we optimize the security attributes to achieve automated and intelligent mining of access control data resource security attributes, providing an attribute foundation for precise access control. The experiments indicate that the attribute mining precision rate of the method proposed in this paper can reach up to 92.36%, F1‐score can reach up to 82.51%. The attribute scale can be compressed to 69.59% of its original size after optimization. This method has a greater advantage over other methods and can provide attribute support for access control of large data resources.
Probabilistic Risk Analysis for Catenary System of Heavy‐Haul Railway Based on Casual Inference
Authors: Li Xue , Yan Xiang , Ma Lan , Li Hong , Wang Huawei , Cai Lili , Lu Shuai , Tang Chao , Wei Xilian 
Published: January 2025

ABSTRACTThe reliability of the catenary system is crucial for the safety and efficiency of heavy‐haul railways. This study presents a probabilistic risk analysis model for the catenary system, employing causal inference methods to capture the complex relationships among risk factors. Using historical operational data, we identify key risk contributors such as environmental conditions, vehicular loads, and equipment failures. By combining fault tree analysis (FTA) and failure mode and effects analysis (FMEA), we establish risk propagation pathways. The proposed method utilizes Bayesian networks to quantify conditional probabilities and trace the causal chains leading to potential failures. Through reverse inference, we identify critical risk nodes and their impact on system performance. This approach enhances the accuracy of risk assessment and provides an effective tool for proactive risk management in heavy‐haul railways, aiding in the optimization of maintenance strategies and strengthening the resilience of the catenary system under varying operational conditions.
Perturbing Pentalene: Aromaticity and Antiaromaticity in a Non‐alternant Polycyclic Aromatic Hydrocarbon and BN‐heteroanalogues
Authors: Anstöter Cate , Fowler Patrick W 
Published: January 2025

Pentalene (C8H6) and NN‐ and BB‐bridged heterocyclic analogues (BN)4H6, derived by replacement of CC pairs with BN, are taken as paradigms for tuning of ring‐current (anti)aromaticity by variation of π charge, electronegativity and substitution pattern.
Ab initio calculation of maps for the π current density induced in these model systems by a perpendicular external magnetic field exhibits the full range of tropicity, from diatropic aromatic to nonaromatic to paratropic antiaromatic, with a
ready rationalisation in terms of an orbital model.
Further calculations on systems of varying charge in which these motifs are embedded in extended PAH systems with naphthalene and phenanthrene 'clamps' show promise for switching between current patterns and related
opto‐electronic properties. Particular sensitivity to charge is found for the experimentally accessible NN‐bridged heteropentalene hybrids.
Sustainability of Enzymatic Monomer Synthesis: Evaluation via Comparison of Petrochemical and Enzymatic Alkene Epoxidation by Life Cycle Assessment
Authors: Tannert Robin , Barth Sarah , Hildebrandt Jakob , Taubert Andreas , Weber Jens 
Published: January 2025

AbstractLife cycle assessment (LCA) was used, next to green chemistry concepts, to compare the full environmental impacts of the epoxidation of a bio‐based monomer, which can be used for the synthesis of vitrimers. On a laboratory scale, the synthesis of the monomer can either be done via a petrochemical route or via an enzymatic reaction pathway. Both reaction pathways were initially optimized to minimize the impact of suboptimal routes on the sustainability evaluation. The subsequent assessment of the enzymatic routes shows lower impact factors for most criteria compared to the petrochemical routes. A significant drawback of the enzymatic reaction, however, is its electricity consumption. The yields of the respective reactions also proved to be crucial; realistic changes in yields revealed the petrochemical reaction to be more sustainable in some cases. LCA is therefore a valuable tool for the preliminary evaluation of the developed synthesis pathways and to identify the critical adjustments needed to increase the sustainability of each reaction.
Sustainable Synthesis of 1,2,3‐Triazoles using Cyrene as a Biodegradable Solvent in Click Chemistry
Authors: Citarella Andrea , Fiori Alessandro , Silvani Alessandra , Passarella Daniele , Fasano Valerio 
Published: January 2025

AbstractThe first successful synthesis of 1,2,3‐triazoles using CyreneTM as a biodegradable and non‐toxic solvent in click chemistry has been developed. In contrast to previous methods, this sustainable approach allows product isolation by simple precipitation in water, eliminating the need for organic solvent extractions and column chromatography purifications, thus minimizing waste consumption while reducing operational costs. The protocol, performed also at gram scale, has broad applicability and versatility, as shown with complex substrates like biologically active coumarins or triazole‐linked bifunctional molecules. Finally, this protocol is also amenable to a three‐component reaction involving organic halides, terminal acetylenes and sodium azide, thus avoiding the isolation of organic azides, difficult‐to‐handle species known for their environmental sensitivity.
Construction of an Indium‐Based Coordination Polymer with Redox Non‐Innocent Ligand for High‐Efficient Electrochemical CO2 Reduction
Authors: Liu Chang , Wang Linqin , Yang Hao , Ding Yunxuan , Zhao Ziqi , Zhang Peili , Li Fei , Sun Licheng , Li Fusheng 
Published: January 2025

AbstractDeveloping high‐activity and long‐term stable electrocatalysts for electrochemical CO2 reduction reaction (eCO2RR) to valuable products is still a challenge. An in‐depth understanding of reaction mechanisms and the structure‐function relationship is required for the development of an advanced catalytic eCO2RR system. Herein, a coordination polymer of indium(III) and benzenehexathiol (BHT) was developed as an electrocatalyst (In‐BHT) for eCO2RR to HCOO−, which displayed an outstanding catalytic performance over the entire pH range. However, experimental results revealed significantly different catalytic pathways in the acid and neutral/alkaline solutions, which are attributed to the influence of redox non‐innocent ligands on the rate‐determining step (RDS). In the acid solution, the RDS is the formation of *OCOH intermediate through the proton transfer that originates from H2O in the solution, leading to relatively sluggish kinetics. But in the neutral or alkaline solution, the thiolate groups could be protonated during the catalytic process, and such proton can attack on carbon of absorbed CO2 via an intramolecular proton transfer, promoting the formation of *OCHO intermediate, resulting in faster kinetics. Our findings revealed the pivotal roles of the redox non‐innocent ligands of metal active sites for eCO2RR, providing a new idea for designing highly efficient electrocatalysts.
Energy‐Efficient Communication Using Auto‐Associative Polynomial Convolutional Neural Network in WSN
Authors: Praveen Kanjoor Vamanan , Mary Joe Prathap Pathrose , Ramshankar Nagarajan , Murugesan Sundaram 
Published: January 2025

ABSTRACTSeveral changes have been implemented over the years to provide better resource management and service delivery for artificial wireless sensor networks (WSNs) that rely on the Internet of Things (IoT). Here, 5G networks offer high data rates with ultra‐low latency and robust reliability, which is essential for managing the substantial data volumes generated by IoT devices in 5G WSNs. IoT needs an optimal communication network to transmit data among different devices. The whole network is categorized as heterogeneous clusters in clustering. The cluster head (CH) selection achieves proficient data communication to the sink node through the chosen CH. In this manuscript, an energy‐efficient communication using auto‐associative polynomial convolutional neural network in 5G WSN (EEC‐HAPCNN) is proposed for improved data transmission through the selected route. Initially, clustering is done by parallel adaptive canopy k‐means clustering (PaC‐k‐M) algorithm. Then, Tasmanian devil optimization algorithm (TDOA) selects the CH required for facilitating the high capacity and low latency features of 5G. The data are given to sink node through the selected CH utilizing hierarchical auto‐associative polynomial convolutional neural network (HAPCNN) for efficient routing in 5G wireless communication network. The proposed EEC‐HAPCNN method is implemented in NS‐3 (network simulator 3). The proposed approach is examined using performance metrics like throughput, energy consumption, network lifetime, and number of nodes alive. The proposed EEC‐HAPCNN method provides 17.45%, 17.63%, and 18.43% lesser energy consumption and 17.64%, 17.64%, 18.54%, and 19.33% greater network life time compared with existing DBN‐MRFO‐5G‐WSN, IDCNN‐t‐DSBO, DACP‐WSN‐ANN, EEO‐IWSN‐ML, and EECA‐ML‐WSN techniques.
The Burden of Diabetes in the Southeastern Coastal Region of China From 1990 to 2019 and Projections for 2030: A Systematic Analysis of the 2019 Global Burden of Disease Study
Authors: Ding Yating , Cai Xiuli , Ou Yangjiang , Liang Dong , Guan Qing , Zhong Wenling , Lin Xiuquan 
Published: January 2025

ABSTRACTAimThis study examined the diabetes burden in Fujian Province, China, from 1990 to 2019, comparing it with China and global levels to inform policymakers.Materials and MethodsWe used data from GBD 2019 to analyse diabetes prevalence, death, and disability‐adjusted life‐years (DALYs). We assessed the average annual percentage change (AAPC) and estimated the impact of 17 risk factors. An age‐period‐cohort model evaluated age, period, and cohort effects on diabetes metrics. Bayesian models forecasted prevalence and DALYs for 2020–2030, with frontier analysis linking DALYs to per capita GDP.ResultsIn 2019, Fujian Province had approximately 2,359,179 diabetes cases with a prevalence rate of 4423.82 (95% UI 4004.12–4864.55) per 100,000 and an age‐standardised DALYs of 475.00 (375.63–589.49) per 100,000, both lower than China and global averages. From 1990 to 2019, Fujian Province's age‐standardised mortality rate remained higher than the China average, but the gap narrowed compared with 1990. Elderly males showed a pronounced increase in mortality. The period effect indicated a turning point during 2005–2009. DALYs increased among men and decreased among women over cohorts. By 2030, the DALYs rate is projected to decrease by 6.59%. Frontier analysis showed that compared with the same economic level, the effective difference in diabetes disease burden in Fujian Province was small, but there was room for improvement.ConclusionFrom 1990 to 2019, Fujian Province's age‐standardised diabetes prevalence slightly increased, while mortality and DALYs declined. Significant gender and age disparities existed, highlighting the need for targeted strategies for elderly males. Fujian Province's success in diabetes management can provide a model for other regions.
Enhancing Farm Dams Increases Tadpole Abundance
Authors: Littlefair Michelle , Scheele Ben C. , Lindenmayer David , Evans Maldwyn J. 
Published: January 2025

ABSTRACTUnderstanding how agricultural and land management practices affect amphibian biodiversity is essential for conservation efforts in farmland. We investigated the impact of farm dam enhancement on tadpole abundance and growth in a highly modified farming landscape in south‐eastern Australia. We completed detailed surveys on 52 farm dams (artificial ponds or agricultural reservoirs). These dams were categorized into two groups: enhanced (n = 28), which had undergone management activities such as fencing to prevent livestock access and facilitate revegetation, and control (n = 24), which had not received any intervention and were subject to standard management practices similar to adjacent paddocks. Our findings revealed a notable increase in tadpole abundance across all species in enhanced dams, with 92% of all observed tadpoles recorded in these dams. Factors such as higher dissolved oxygen and greater riparian vegetation cover were positively associated with tadpole abundance, while high pH levels showed a negative association. We found no evidence that tadpole growth was influenced by dam enhancement. Concerningly, when the invasive fish Gambusia holbrooki was present, tadpoles were smaller and at earlier developmental stages. Our findings highlight the potential benefits of strategic farm dam management for improving tadpole presence in agricultural landscapes.