bluuebunny/crossref_metadata_2025_split huggingface dataset:
Artificial intelligence‐based dynamic capabilities and circular supply chain: Analyzing the potential indirect effect of frugal innovation in retailing firms
Authors: AL‐khatib Ayman wael , Ramayah Thurasamy 
Published: October 2024

AbstractAcademics and practitioners are increasingly interested in the role of the circular supply chains in maximizing resource use and improving sustainable performance. However, the shift from linear to circular supply chains is still at an early stage and still needs more research. The current study seeks to test the direct effects of artificial intelligence‐based dynamic capabilities on frugal innovation and circular supply chains in a group of retail firms operating in Jordan. The current paper also aims to test the potential indirect effect of frugal innovation. To achieve these objectives, a research framework was developed that explains hypothesized relationships between the previous constructs and was tested empirically through a sample of 212 respondents from the top administrative level in these firms. The casual and quantitative approach was employed to test the hypothetical relationships, and the partial least squares‐structural equation modelling (PLS‐SEM) approach was employed as a tool to analyze the data. The empirical results reported through data analysis showed acceptance of all hypothesized relationships that were hypothesized in this study, as there was a positive effect of both artificial intelligence‐based dynamic capabilities and frugal innovation on circular supply chains. In addition, the mediation was statistically significant, as frugal innovation mediated the relationship between artificial intelligence‐based dynamic capabilities and circular supply chains. This study had a set of interesting contributions at the theoretical and the managerial contributions, as this paper is the first work in the body of the literature that explores these innovative relationships. The current paper also contributed to developing recommendations that would improve sustainable performance in the retail sector by enhancing its dynamic capabilities based on artificial intelligence tools, which leads to strengthening circular supply chains.
Does waste disclosure waste?
Authors: Bai Min , Qin Yafeng , Dasgupta Avijit 
Published: October 2024

AbstractThis study investigates the motivations behind firms disclosing their waste production. Analyzing data from S&P 500 companies spanning from 2010 to 2018, we explore the influence of board characteristics on this corporate decision. Our findings reveal that firms with a higher proportion of female directors or independent directors, the establishment of a sustainability committee, and external verification of their sustainability reports are more inclined to disclose their waste production. Further examination demonstrates variations in these trends across firms with distinct characteristics. In particular, the impact of female directors proves especially significant for larger, younger firms with higher leverage, a greater number of employees, or firms compliant with the Global Reporting Initiative (GRI). Conversely, the presence of a sustainability committee appears to have a more pronounced impact on smaller, younger, and less profitable firms that do not comply with GRI standards.
Usnic Acid Derivatives as Multi‐Target Anti‐Alzheimer's Disease Agents: Design, Synthesis, X‐Ray Single Crystal Structure of Zn(II) Complex and Biological Activities
Authors: Zhao Lihua , Li Bingbing , Zheng Lin 
Published: October 2024

AbstractAlzheimer's disease (AD) is multifactorial, which makes the design of multi‐target‐directed ligands an attractive strategy for the development of anti‐AD drugs. In order to enhance the anti‐AD effects and reduce the toxicity, two usnic acid (UA) derivatives (1–2) were designed, synthesized and fully characterized by introducing dimethylamine Schiff base moiety into the toxic “triketone” portion. Ellman's method and molecular docking were used to test the cholinesterase inhibitory activities. Antioxidant activities were studied with Fenton reaction, cyclic voltammetry and C. elegans. The results showed that compared with UA, 1–2 had stronger anti‐cholinesterase activities and similar antioxidant activities. Notably, solvent evaporation of 2 and ZnCl2 formed a single crystal, which was revealed to be a Zn(II) complex with UA and tertiary amine as mixed ligands by X‐ray diffraction. The hydrolysis of 2 was thus furtherly studied by HPLC. Furthermore, the crystal structure supported the replacement of toxic “triketone” moiety in the chelation process, playing a detoxifying role and at the same time regulating metal homeostasis. In silico prediction also showed low hepatotoxicity and acceptable drug‐likeness of 1–2. Overall, this work provided useful insights into multi‐target anti‐AD candidates with the natural product UA as the lead compound.
Novel Insecticidal Benzo[4,5]imidazo[1,2‐b]pyrazole Derivatives Idenatified Through Ring‐Closure Scaffold Hopping on Fipronil
Authors: Zhou Cong , Li Guanglong , Wang Sihui , Li Zhong , Qian Xuhong , Cheng Jiagao 
Published: October 2024

AbstractA series of innovative benzo[4,5]imidazo[1,2‐b]pyrazole scaffold containing compounds were rationally designed through a ring‐closure scaffold hopping strategy and synthetized with an intermediate derivatization approach. Physicochemical properties analysis indicated the potential pesticide‐likeness of the target compounds. The optimal target compound A14 showed relatively good insecticidal activity against P. xylostella, with an LC50 value of 37.58 mg/L, and demonstrated lower acute fish toxicity compared to fipronil. Docking binding mode analysis demonstrated that compound A14 bound to GABAR through a H‐bond between the amide group and the residue of 6’Thr. The differences in binding modes between benzo[4,5]imidazo[1,2‐b]pyrazole target compounds and fipronil may be a key factor for the reduced insecticidal activities. The elucidated binding mode and SAR profile lay a foundation for the further structural optimization of insecticidal benzo[4,5]imidazo[1,2‐b]pyrazole derivatives.
Assessment of Artemisia Campestris L. Leaf Extract Effects on Polycystic Ovarian Syndrome in Rats, Antioxidant and α‐Amylase Inhibition Activities
Authors: Cherfi Inasse , Mahboub Nasma , Toumi Ikram , Eddine Laouini Salah , Gamal Hasan Gamil , Bouafia Abderrhmane , Alharthi Fahad , Bin Emran Talha 
Published: October 2024

AbstractPolycystic Ovarian Syndrome (PCOS) is characterized by metabolic and reproductive dysfunction, often associated with elevated oxidative stress markers in the bloodstream. This study examines the potential antioxidant properties and α‐amylase inhibitory activity of Artemisia campestris leaves extract (Artemisia campestris L) and its effects on rats with induced PCOS. Estradiol valerate was administered to ten mature Wistar rats to induce PCOS, while a control group consisted of five mature Wistar rats. Following a 16‐day induction period, the rats were categorized into three groups: a control group, a PCOS group, and an experimental group receiving 200 mg/kg body weight of A. campestris L. extract orally for 15 days. Serum levels of follicle‐stimulating hormone (FSH) and luteinizing hormone (LH) were measured using the ELISA technique. The group treated with A. campestris L. extract exhibited significantly reduced LH levels compared to the PCOS group. Histomorphometric analysis indicated notable changes in follicle counts and the thickness of the theca layer. These findings suggest a significant alleviation of PCOS symptoms, potentially linked to the effects of A. campestris L. on oxidative stress pathways. Furthermore, aqueous extracts of A. campestris L. displayed potent in vitro inhibition of α‐amylase, with an IC50 value of 2.418 μg/mL.
Supramolecular Conductive Hydrogels for Tissue Engineering Applications
Authors: Bhavsar Aashwini , Pati Falguni , Chakraborty Priyadarshi 
Published: October 2024

AbstractOwing to their unique attributes, including reversibility, specificity, directionality, and tunability, supramolecular biomaterials have evolved as an excellent alternative to conventional biomaterials like polymers, ceramics, and metals. Supramolecular hydrogels, in particular, have garnered significant interest because their fibrous architecture, high water content, and interconnected 3D network resemble the extracellular matrix to some extent. Consequently, supramolecular hydrogels have been used to develop biomaterials for tissue engineering. Supramolecular conductive hydrogels combine the advantages of supramolecular soft materials with the electrical properties of metals, making them highly relevant for electrogenic tissue engineering. Given the versatile applications of these hydrogels, it is essential to periodically review high‐quality research in this area. In this review, we focus on recent advances in supramolecular conductive hydrogels, particularly their applications in tissue engineering. We discuss the conductive components of these hydrogels and highlight notable reports on their use in cardiac, skin, and neural tissue engineering. Additionally, we outline potential future developments in this field.
Evaluation of Potency and Specificity of Cryptophycin‐Loaded Antibody‐Drug Conjugates
Authors: Bitsch Peter , Dessin Cedric , Bitsch Sebastian , Voss Jona , Becker Janine , Sharma Panna , Biyani Neha , Kochat Harry , Sewald Norbert , Kolmar Harald 
Published: October 2024

AbstractAn enhanced variant of the antimitotic toxin cryptophycin was conjugated to the anti‐Her2 monoclonal antibody (mAb) Trastuzumab upon Michael addition. Either antibodies with freed hinge‐region cysteines or THIOMAB formats with engineered cysteines in the mAbs light chain were added to a maleimide derivative of cryptophycin. These Antibody‐Drug Conjugates (ADCs) showed retained binding to Her2 positive tumor cells and highly efficient cell killing in double‐digit pM range on high Her2‐expressing SK‐BR‐3 cells. Two ADCs (DAR 6, DAR 3) showed superior cell killing of the cell lines JIMT‐1 and RT112 with medium receptor expression level in comparison with a DAR 6 MMAE ADC serving as reference. The observed cell cytotoxicity is target‐dependent since no impact on cell viability was observed for low Her2‐expressing MDA‐MB468 cells. Particularly the DAR 3 ADC in THIOMAB format exhibiting desirable biophysical properties and high potency emerged as a promising candidate for further in vivo investigations.
Correlating Heterogeneities in Support Fragmentation to Polymer Morphology in Metallocene‐Based Propylene Polymerization Catalysis
Authors: Dorresteijn Joren M. , Valadian Roozbeh , Ji Yuntao , Zanoni Silvia , Bossers Koen W. , Nikolopoulos Nikolaos , Cirriez Virginie , Welle Alexandre , Curulla‐Ferré Daniel , Vogt Eelco T.C. , Meirer Florian , Weckhuysen Bert M. 
Published: October 2024

AbstractIn the field of olefin polymerization catalysis, metallocenes are heterogenized with methylaluminoxane onto silica supports to yield active catalysts. During olefin polymerization, these silica supports act as a framework to control the fragmentation stage, thereby influencing the final polymer product and preventing reactor fouling and fines formation. This study investigates the influence of different silica supports induced on the final polymer product. To study a broad range of silica supports from an industrial silica database, we utilize a hierarchical clustering method to cluster the supports based on their physical properties. From the clustering method, five supports representing the clusters and an industrial benchmark were analyzed at different polymerization stages using focused ion beam–scanning electron microscopy (FIB–SEM) and microcomputed tomography (microCT). This combined FIB‐SEM/microCT methodology revealed differences in both fragmentation behavior and polymer morphologies based on structural features, including macropores, mesopores, spray‐dried shells, spray‐dried spheres, and denser shells. The heterogeneity and ideal fragmentation behavior was further assessed by calculating the replication factor of each support, indicating that silica materials containing macropores and spray‐dried shells have an almost ideal replication phenomenon. This multiscale analysis revealed new understanding of catalyst fragmentation for different supports. This understanding could in the future be further developed by the addition of more supports or additional analysis of the supports to the industrial database.
Balanced Rh+‐Rh0 Sites over Rh Clusters Enhance Heterogeneous Hydroformylation of Aldehyde
Authors: Yang Qi , Zheng Ying , Feng Yi , Ding Jie , Li Maoshuai , Huang Shouying , Wang Mei‐Yan , Ma Xinbin 
Published: October 2024

AbstractControlling the metal geometric and electronic structure is of significance in developing efficient catalysts for heterogeneous hydroformylation. This study examines the structural sizes of Rh and Rh+‐Rh0 distribution to construct a highly active catalyst for formaldehyde hydroformylation. The active sites for hydroformylation require several Rhn atoms, while single‐atom Rh can solely catalyze hydrogenation. The highest activity was achieved on Rh nanoclusters (0.95 nm), giving a TOF of 191 h−1 and selectivity of 82% for glycolaldehyde formation. The tunability of the electronic properties of Rh nanoclusters and the synergistic interaction between Rh+ and Rh0 are essential for enhanced activity. Pseudo‐in situ FT‐IR analysis elucidated that formaldehyde adsorbed on Rh nanocluster prefers to produce glycolaldehyde via hydroformylation, while formaldehyde adsorbed on isolated Rhδ+ sites tends to form methanol via hydrogenation. This study provides a new insight into the design of heterogeneous catalysts and guidance for understanding the reaction mechanism for aldehydes/olefins hydroformylation.
Step Towards Enzymatic Bioelectrorefinery: Design of a Ligninolytic Hybrid Air‐Breathing Biocathode
Authors: Mishyn Vladyslav , Floret Juliette , Chabbert Brigitte , Aguié‐Béghin Véronique , Crônier David , Carducci Nunzio Giorgio G. , Hickey David P. , Abdellaoui Sofiene 
Published: October 2024

AbstractLignins, abundant aromatic biopolymers and one of the major components of lignocellulosic biomass, remain the most underutilized renewable bioresources of aromatics and hydrocarbons on the Earth. Numerous physical and chemical processes have been developed for lignin valorization; however, they generally suffer from environmentally unfriendly, harsh conditions and lack reaction specificity. On the other hand, milder methods involving biocatalysts exist but are impeded by many limitations, such as cofactor regeneration, deleterious enzyme–lignin interactions, and low stability. In this work, we attempt to eliminate the constrains encountered in enzyme‐based lignin valorization processes through the development of a novel electrochemically assisted bioprocess. This “all‐in‐one” biocathode incorporates a hybrid electrocatalytic interface combining a hydrogen peroxide‐generating passive air‐breathing gas diffusion electrode with an immobilized hydrogen peroxide‐consuming lignin peroxidase on a single surface and catalyzing the depolymerization of lignins. The ligninolytic potential of this bioelectrochemical device is demonstrated using both lignin models (veratryl alcohol and veratrylglycerol β‐guaiacyl ether) and a technical lignin at room temperature in aqueous media with the reaction efficiency of 14.9% per hour.
Recent Advances in the Development of Targeted Activation Strategies for Organoboron Prodrugs
Authors: Liu Moyi , Zou Taotao 
Published: October 2024

AbstractElevated levels of reactive oxygen species (ROS) are a hallmark of varieties of diseases such as cancer, inflammation, and neurodegenerative disorders. Inspired by the discrepancy of ROS concentrations between pathological tissues and the normal counterparts, an increasing number of ROS‐responsive theragnostic prodrugs are developed in past years, with particularly high proportions of organoboron‐based prodrugs that can respond to H2O2. Unfortunately, increasing studies have demonstrated that the intrinsic ROS (H2O2) levels in most pathological tissue are only slightly higher than normal tissues and are not adequate to activate organoboron prodrugs; in contrast, several organoboron compounds have been clinically approved in which boronic acid acts as electrophilic warhead. To this end, developing more robust and universal approaches for boronic acid‐prodrug activation becomes highly attractive. In this context, we discuss the recently reported activation strategies for boron‐caged prodrugs with a particular focus on their design principles and activation mechanisms. The perspectives on the future directions for this important research area are discussed as well.
(Ph3P)4C4P4: Effect of substitution on the Oligomerization of carbon phosphide radicals
Authors: Scharnhölz Moritz , Gamboa Carballo Jose Juan , Trapp Nils , Verel Rene , Coburger Peter , Grützmacher Hansjörg 
Published: October 2024

AbstractDehalogenation of (PBr)2C2(PPh3)2 with potassium graphite, KC8, leads to Cs‐P4C4(PPh3)4, which can be viewed as a PPh3 adduct of a Cs‐symmetric P4C4 cage. An isolable intermediate was found and in combination with DFT calculations, the structure of a S4‐symmetric P4C4(PPh3)4 cage is proposed for this species. That a 1,3‐diphosphete type Ph3P→P2C2←PPh3 heterocycle is a short‐lived intermediate in the dehalogenation reaction is indicated by trapping experiments which allowed to isolate and fully characterize the [Fe(CO)4] complexes [Fe(CO)4(κ‐P−P2C2{PPh3}2] and [(Fe(CO)4)2(μ2‐κ‐P−P2C2{PPh3}2]. The conversion of S4‐P4C4(PPh3)4 to Cs‐P4C4(PPh3)4 prompted a (re)investigation of the isomerization of various P4X4 species (X=S, NH, NMe; CH2), which shows that these proceed on Minimum Energy Reaction Pathways (MERPs) with two transition states embracing one intermediate. In contrast, the isomerization S4‐P4C4(PR3)4 to Cs‐P4C4(PR3)4 is a one‐step process.
Chain‐Like Pentanuclear Complexes: Syntheses, Crystal Structures and Long‐Range Electronic Interactions of Cyanido‐Bridged M2Ru3 (M=Fe, Ru)
Authors: Liu Xiao‐Lin , Li Yi , Wang Hao , Yang Yu‐Ying , Liu Han , Wu Xin‐Tao , Sheng Tian‐Lu 
Published: October 2024

AbstractIn this work, we report the design and synthesis of two chain‐like pentanuclear cyanido‐bridged complexes trans‐[Ru(bpy)2(μ‐CN)2][cis‐Ru(bpy)2(μ‐NC)M(dppe)Cp*]2[PF6]4 (M=Fe, 14+; M=Ru, 24+) and the electronic communication properties of their oxidized products 1m+ (m=6, 7, 8) and 2n+ (n=5, 6, 7, 8). The single‐crystal X‐ray diffraction analysis of 1m+ (m=4, 6, 7) and 24+ show that 14+ and 24+ possess a Z‐type array structure, 17+ is a U‐type one, and 16+ exhibits both the types. The investigations indicate that both 1 and 2 show an extraordinarily strong electronic interaction between the two side Ru across the central NC−Ru−CN, leading to the formation of a fully delocalized cyanidometal Ru−Ru−Ru bridge for both three‐electron oxidized states 17+ and 27+. Moreover, it should be noted that in 1 there exists no electronic interaction between the two terminal Fe ions. Upon substitution of Fe by Ru, however, 2 exhibits an electronic interaction between the two terminal metal ions across the trinuclear cyanidometal CN−Ru−NC−Ru−CN−Ru−NC bridge which is up to 20 Å.
Revisiting Butafulvene Formation by Thermal Dimerization of Fluorene‐Based Dialkynes ‐ Effects of Aromatic Substituents
Authors: Schuldt Moritz P. , Maximenko Tatjana , Rominger Frank , Mastalerz Michael 
Published: October 2024

AbstractButafulvenes, together with pentafulvenes and [3]radialenes, form a series of constitutional benzene isomers in which aromaticity changes significantly and can be strongly substituent dependent. Butafulvene, as a member of this series, is frequently proposed to be antiaromatic. Based on butafulvenes Hopf, Zimmerman and coworkers first time described, derivatives thereof were synthesized and the effects of substituents on both the stability of the intermediate isobenzenes and on their optoelectronic and (anti)aromatic properties are discussed.
Regio‐, Site‐ and Stereo‐Selective Aziridination of Conjugated Dienes Enabled by Palladium/Copper/Iodide/Oxygen Cooperation
Authors: Meng Jingjie , Wang Junwei , Zhang Jingang , Yang Zehua , Wu Zhengxing , Zhang Wanbin 
Published: October 2024

AbstractVinylaziridines are important building blocks in organic chemistry, especially in the synthesis of nitrogen‐containing heterocycles. The direct and efficient transfer of an appropriate nitrogen source to readily accessible conjugated dienes is a notable methodology. The Pd‐catalyzed oxidative 1,2‐difunctionalization of conjugated dienes through a π‐allyl‐palladium species should be an ideal method for the selective synthesis of vinylaziridines. However, this method faces the challenge of regioselectivity, often resulting in 1,4‐difunctionalization instead. In this study, we developed a Pd‐catalyzed aerobic 1,2‐difunctionalization of conjugated dienes via a π‐allyl‐palladium species to achieve regio‐, site‐ and stereo‐selective aziridination under the synergistic effects of PdII, CuI, I−, and O2. The π‐allyl palladium species formed in the system undergoes an unusual iodination process, leading to the formation of an allyl iodide intermediate. Subsequently, the vinylaziridine is obtained through intramolecular SN2′ substitution of the allyl iodide.
A Combined Experimental and Computational Exploration of Heteroleptic cis‐Pd2L2L’2 Coordination Cages through Geometric Complementarity
Authors: Tarzia Andrew , Shan Wentao , Posligua Victor , Cox Cameron J. T. , Male Louise , Egleston Benjamin D. , Greenaway Rebecca L. , Jelfs Kim E. , Lewis James E. M. 
Published: October 2024

AbstractHeteroleptic (mixed‐ligand) coordination cages are of interest as host systems with more structurally and functionally complex cavities than homoleptic architectures. The design of heteroleptic cages, however, is far from trivial. In this work, we experimentally probed the self‐assembly of Pd(II) ions with binary ligand combinations in a combinatorial fashion to search for new cis‐Pd2L2L’2 heteroleptic cages. A hierarchy of computational analyses was then applied to these systems with the aim of elucidating key factors for rationalising self‐assembly outcomes. Simple and inexpensive geometric analyses were shown to be effective in identifying complementary ligand pairs. Preliminary results demonstrated the viability of relatively rapid semi‐empirical calculations for predicting the topology of thermodynamically favoured assemblies with rigid ligands, whilst more flexible systems proved challenging. Stemming from this, key challenges were identified for future work developing effective computational forecasting tools for self‐assembled metallo‐supramolecular systems.