bluuebunny/crossref_metadata_2025_split huggingface dataset:
3H‐Phenothiazin‐3‐one: A Photocatalyst for the Aerobic Photochemical Oxidation of Sulfides to Sulfoxides
Authors: Spyropoulou Chrysanthi K. , Skolia Elpida , Flesariu Dragos F. , Zissimou Georgia A. , Gkizis Petros L. , Triandafillidi Ierasia , Athanasiou Modestos , Itskos Grigorios , Koutentis Panayiotis A. , Kokotos Christoforos G. 
Published: July 2023

AbstractIn this study, 3H‐phenothiazin‐3‐one is identified as a photocatalyst for the photochemical oxidation of sulfides to sulfoxides. This photocatalytic method uses a low catalyst loading (0.05 mol%), molecular oxygen as the sole oxidant, and a blue LED lamp as the irradiation source. It can be applied to the oxidation of both alkyl‐aryl and alkyl‐alkyl sulfides. Moreover, the method is also applicable in the synthesis of the known pharmaceutically active compounds Modafinil and Sulforaphane.
Selenadiazolesbenzothiadiazole‐Based Small Donor–Acceptor–Donor Dye for Photothermal Therapy in NIR‐II Window
Authors: Wu Yibin , Ji Aiyan , Lou Hongyue , Song Ruihu , Cheng Zhen , Chen Wen‐hua , Qu Chunrong 
Published: July 2023

AbstractRecently, photothermal therapy (PTT) has attracted enormous attention because of its low invasiveness, high spatiotemporal selectivity, and good therapeutic effect. Different types of photothermal conversion agents have been developed, particularly the second near‐infrared window (NIR‐II, 1000–1700 nm) organic small molecular dyes which have become an attractive research direction. Herein, a novel and simple donor–acceptor–donor (D–A–D) type NIR‐II dye SeC is designed and synthesized with 2λ4δ2‐[1,2,5]selenadiazolo[3,4‐f]‐2,1,3‐benzothiadiazole structure. To improve capability of SeC for biomedical applications, SeC molecules are encapsulated into DSPE‐PEG2000 to construct nanoparticles SeC‐NPs, which show high photostability and biocompatibility. More importantly, SeC‐NPs exhibited an excellent photothermal performance and display high photothermal conversion efficiency (PCE) of 62% under 808 nm excitation. Because of favorable fluorescence property in NIR‐II window and high PCE, SeC‐NPs are successfully used for NIR‐II imaging and PTT of 4T1 tumor‐bearing mice models. In vivo studies demonstrate SeC‐NPs’ ability to suppress tumor growth under NIR photoirradiation without visible damage to main organs. Overall, this study develops a strategy to design a simple small molecule dye containing selenium for NIR‐II imaging, and SeC‐NPs shows high performance for PTT toward tumor.
A study of the influence of genetic variance and sex on the density and thickness of the calvarial bone in collaborative cross mice
Authors: Kaspersky Uriel , Levy Roei , Nashef Aysar , Iraqi Fuad A. , Gabet Yankel 
Published: July 2023

AbstractBackgroundBone microarchitecture is affected by multiple genes, each having a small effect on the external appearance. It is thus challenging to characterize the genes and their specific effect on bone thickness and porosity. The purpose of this study was to assess the heritability and the genetic variation effect, as well as the sex effect on the calvarial bone thickness (Ca.Th) and calvarial porosity (%PoV) using the Collaborative Cross (CC) mouse population.MethodsIn the study we examined the parietal bones of 56 mice from 9 lines of CC mice. Morphometric parameters were evaluated using microcomputed tomography (μCT) and included Ca.Th and %PoV. We then evaluated heritability, genetic versus environmental variance and the sex effect for these parameters.ResultsOur morphometric analysis showed that Ca.Th and %PoV are both significantly different among the CC lines with a broad sense heritability of 0.78 and 0.90, respectively. The sex effect within the lines was significant in line IL111 and showed higher values of Ca.Th and %PoV in females compared to males. In line IL19 there was a borderline sex effect in Ca.Th in which males showed higher values than females.ConclusionsThese results stress the complexity of sex and genotype interactions controlling Ca.Th and %PoV, as the skeletal sexual dimorphism was dependent on the genetic background. This study also shows that the CC population is a powerful tool for establishing the genetic effect on these traits.
Dynamic Optical Vortex Trajectory Guided by the Symmetric Pearcey Gaussian Vortex Beam in the Uniformly Moving Parabolic Potential
Authors: Yang Haobin , Wang Ziyu , Tu Zhifeng , Jiang Junjie , Xu Danlin , Mo Zhenwu , Huang Haiqi , Deng Dongmei 
Published: July 2023

AbstractThis paper analytically and numerically proposes the propagation dynamics of the symmetric Pearcey Gaussian vortex beam (SPGVB) in the uniformly moving parabolic potential. The optical vortex located in the initial plane produces a vortex channel in the presence of the uniformly moving parabolic potential, called the vortex trajectory. The vortex trajectory can be manipulated dynamically by configuring different combinations of the parameters, and the optical intensity and the focal position can also be affected. Moreover, the spatial dynamic vortex trajectory is derived analytically, and the 2D on‐axis and off‐axis vortex scenarios are also presented. Our work expands the methods of the vortex trajectory manipulation and may broaden more practical potential applications in the particle manipulation.
Design Strategies for Diradical Boron/Nitrogen Doped Carbon‐Based Materials
Authors: Olivier Yoann , Sancho‐García Juan‐Carlos 
Published: July 2023

AbstractNew heterocyclic diradicaloids based on boron and nitrogen‐doped polycyclic systems with open‐shell ground‐states are obtained via concomitant structural and quinoidal extensions, thus allowing to merge the best of both design strategies. A combination of experimental characterization and theoretical calculations have helped disclose their electronic structure, as well as rationalize their associated magnetic and photophysical properties, spanning the chemical space of available molecular templates for cutting‐edge applications in organic electronics and spintronics.
Dynamic Cages—Towards Nanostructured Smart Materials
Authors: Drożdż Wojciech , Ciesielski Artur , Stefankiewicz Artur R. 
Published: July 2023

AbstractThe interest in capsular assemblies such as dynamic organic and coordination cages has blossomed over the last decade. Given their chemical and structural variability, these systems have found applications in diverse fields of research, including energy conversion and storage, catalysis, separation, molecular recognition, and live‐cell imaging. In the exploration of the potential of these discrete architectures, they are increasingly being employed in the formation of more complex systems and smart materials. This Review highlights the most promising pathways to overcome common drawbacks of cage systems (stability, recovery) and discusses the most promising strategies for their hybridization with systems featuring various dimensionalities. Following the description of the most recent advances in the fabrication of zero to three‐dimensional cage‐based systems, this Review will provide the reader with the structure‐dependent relationship between the employed cages and the properties of the materials.
Cobalt‐Porphyrin‐Based Covalent Organic Frameworks with Donor‐Acceptor Units as Photocatalysts for Carbon Dioxide Reduction
Authors: Kim Young Hyun , Jeon Jong‐Pil , Kim Yongchul , Noh Hyuk‐Jun , Seo Jeong‐Min , Kim Jiwon , Lee Geunsik , Baek Jong‐Beom 
Published: July 2023

AbstractCovalent organic frameworks (COFs) have emerged as a promising platform for photocatalysts. Their crystalline porous nature allows comprehensive mechanistic studies of photocatalysis, which have revealed that their general photophysical parameters, such as light absorption ability, electronic band structure, and charge separation efficiency, can be conveniently tailored by structural modifications. However, further understanding of the relationship between structure‐property‐activity is required from the viewpoint of charge‐carrier transport, because the charge‐carrier property is closely related to alleviation of the excitonic effect. In the present study, COFs composed of a fixed cobalt (Co) porphyrin (Por) centered tetraamine as an acceptor unit with differently conjugated di‐carbaldehyde based donor units, such as benzodithiophene (BDT), thienothiophene (TT), or phenyl (TA), were synthesized to form Co‐Por‐BDT, Co‐Por‐TT, or Co‐Por‐TA, respectively. Their photocatalytic activity for reducing carbon dioxide into carbon monoxide was in the order of Co‐Por‐BDT>Co‐Por‐TT>Co‐Por‐TA. The results indicated that the excitonic effect, associated with their charge‐carrier densities and π‐conjugation lengths, was a significant factor in photocatalysis performance.
Eliminating Concentration Polarization with Cationic Covalent Organic Polymer to Promote Effective Overpotential of Nitrogen Fixation
Authors: Cheng Qiyang , Wang Mengfan , Liu Sisi , Zhang Lifang , Ji Haoqing , He Yanzheng , Li Najun , Qian Tao , Yan Chenglin , Lu Jianmei 
Published: July 2023

AbstractElectrocatalytic nitrogen reduction reaction offers a sustainable alternative to the conventional Haber‐Bosch process. However, it is currently restricted by low effective overpotential due to the concentration polarization, which arises from accumulated products, ammonium, at the reaction interface. Here, a novel covalent organic polymer with ordered periodic cationic sites is proposed to tackle this challenge. The whole network exhibits strong positive charge and effectively repels the positively charged ammonium, enabling an ultra‐low interfacial product concentration, and successfully driving the reaction equilibrium to the forward direction. With the given potential unchanged, the suppressed overpotential can be much liberated, ultimately leading to a continuous high‐level reaction rate. As expected, when this tailored microenvironment is coupled with a transition metal‐based catalyst, a 24‐fold improvement is generated in the Faradaic efficiency (73.74 %) as compared with the bare one. The proposed strategy underscores the importance of optimizing dynamic processes as a means of improving overall performance in electrochemical syntheses.
An Inorganic Click Reaction for the Synthesis of Interlocked Molecules
Authors: Mapp Alex , Wilmore Jamie T. , Beer Paul D. , Goicoechea Jose M. 
Published: July 2023

AbstractWe describe the use of the cyaphide‐azide 1,3‐dipolar cycloaddition reaction for the synthesis of a new class of inorganic rotaxanes containing gold(I) triazaphosphole stoppers. Electron‐deficient bis‐azides, which thread perethylated pillar[5]arene in aromatic solvents, readily react with two equivalents of Au(IDipp)(CP) (IDipp=1,3‐bis‐(2,6‐diisopropylphenyl)‐imidazol‐2‐ylidene) to afford interlocked molecules via an inorganic click reaction. These transformations proceed in good yields (ca. 65 %) and in the absence of a catalyst. The resulting organometallic rotaxanes are air‐ and moisture‐stable and can be purified by column chromatography under aerobic conditions. The targeted rotaxanes were characterized by multi‐element nuclear magnetic resonance (NMR) spectroscopy, mass‐spectrometry, and single‐crystal X‐ray diffraction.
Polyvinyl (alcohol)/chitosan active film supplemented with Sonneratia ovata extract and Piper betel L. oil for fresh‐cut beef preservation
Authors: Pham Bao‐Tran Tran , Dang Hue‐Tran Thi , Van Nguyen Dai , Bach Long Giang , Phung Thanh Khoa , Nguyen Thuong Thi 
Published: July 2023

AbstractThis work is to produce multi‐functional active film from polyvinyl (alcohol)/chitosan (PCs) supplemented with Sonneratia ovata leaf extract (SOE) and Piper betel L. oil (PBLO). Our finding showed yellowish SOE‐added PCs film with the compact structure possessing lower swelling degree (SD) (22.48%) and higher mechanical strength (5.05 MPa) as compared to the neat PCs (35.43% and 3.18 MPa, respectively). While the co‐supplementation with PBLO at different ratios significantly increased SD between 50.97% and 104.08% due to the more open structure. UV‐barrier, antimicrobial, and antioxidant properties of PCs film were significantly revitalized with co‐supplementation of SOE and PBLO. The PCs/SOE1/PBLO0.5 film presented better force resistance (5.51 MPa) and flexibility (87.12%) than other film formulations with balanced antibacterial and antioxidant properties and hence, it was further applied for preserving fresh‐cut beef for 14 days at 4°C. Changes in visual appearance, drip loss, and pH of fresh‐cut beef during storage period indicated better protective efficacy of PCs/SOE1/PBLO0.5 film as compared to polyethylene (PE), PCs, and SOE‐added PCs materials, suggesting its promisingly potential for food packaging application.
Electrospinning of epoxy fibers: Effect of curing conditions on solution rheological behavior
Authors: Shneider Mark , Zattelman Rotem , Kaestner Antonia , Greenfeld Israel , Wagner Hanoch Daniel 
Published: July 2023

AbstractThe electrospinning of thermoplastic polymers is widely used in applications such as filters and coatings, but has only recently been applied to thermosetting polymers because of their chemical structure and reactivity. Epoxy is a thermosetting polymer which, when combined with a curing agent, chemically reacts to form a crosslinked matrix. In the present study, we demonstrate that to electrospin epoxy and obtain continuous micro and nanofibers, one must precisely control the curing reaction. Epoxy was mixed with triamine curing agent and, to enable electrospinnability, was dissolved in a mixture of tetrahydrofuran and dimethylformamide solvents. We identified a narrow working window wherein a proper solution for electrospinning is close to the gel point, right before the transition from liquid to solid gel state. The solution was characterized by means of (i) Fourier‐transform infrared spectroscopy to monitor the extent of reaction, (ii) steady shear viscosity to detect the divergence near the gel point, and (iii) oscillatory loss and storage shear moduli to identify the liquid‐to‐gel transition. Based on these measurements, it was possible to monitor the chemical transformations that the epoxy solution underwent with time, such as chemical interconnections and gelation, and thus define the working window for electrospinning.
P38α contributes to TNF‐α‐induced IL‐8 production in human gingival cells
Authors: Mao Dan , Inoue Hiroshi , Notomi Takuya , Goda Seiji 
Published: July 2023

AbstractTumor necrosis factor‐alpha (TNF‐α) is a major inflammatory cytokine that induces interleukin (IL)‐8 production. Although some studies have reported the involvement of the p38 MAPK signaling pathway in TNF‐α‐induced IL‐8 production, its specific regulatory mechanisms in gingival epithelial cells (GECs) are still poorly understood. In the present study, Ca9‐22 cells were used as representative GECs to investigate the effect of p38 signaling on TNF‐α‐induced IL‐8 production. We found that TNF‐α enhanced IL‐8 production in Ca9‐22 cells by activating the p38 signaling pathway, and one of its isoforms, p38α, played a key role. P38α deletion markedly inhibited TNF‐α‐induced IL‐8 expression in Ca9‐22 cells, while p38α gene rescue could reverse this effect. Further studies revealed that TNF‐α‐induced IL‐8 production was markedly reduced when the threonine 180 and tyrosine 182 p38α phosphorylation sites were targeted for mutagenesis to alanine and phenylalanine, respectively, suggesting their critical role in the process. In conclusion, p38α plays an important role in TNF‐α‐induced IL‐8 production, providing a potential therapeutic target to prevent and treat periodontal disease.
Engineering of TEV protease variants with redesigned substrate specificity
Authors: Meister Sebastian W. , Parks Luke , Kolmar Leonie , Borras Anna Mestre , Ståhl Stefan , Löfblom John 
Published: July 2023

AbstractDue to their ability to catalytically cleave proteins and peptides, proteases present unique opportunities for the use in industrial, biotechnological, and therapeutic applications. Engineered proteases with redesigned substrate specificities have the potential to expand the scope of practical applications of this enzyme class. We here apply a combinatorial protease engineering‐based screening method that links proteolytic activity to the solubility and correct folding of a fluorescent reporter protein to redesign the substrate specificity of tobacco etch virus (TEV) protease. The target substrate EKLVFQA differs at three out of seven positions from the TEV consensus substrate sequence. Flow cytometric sorting of a semi‐rational TEV protease library, consisting of focused mutations of the substrate binding pockets as well as random mutations throughout the enzyme, led to the enrichment of a set of protease variants that recognize and cleave the novel target substrate.
Integrating industry developed courseware in IT scripting courses
Authors: Popoviciu Ciprian , Li Peng 
Published: July 2023

AbstractThe alignment of higher education with the skill needs of employers and industry at large is a topic of active debate, particularly for engineering education. Formal and informal content developed by companies, technology‐specific associations, consulting firms, and individuals forms a body of knowledge that might fast‐track careers toward very specific opportunities. By contrast, academic courseware is known for its pedagogical rigor while being slow to adapt to the fast‐paced changes in technology, particularly information technologies, and reliance on expensive course materials that burden students. This paper explores the drivers for integrating industry‐developed courseware in an existing, higher‐ed course on Scripting for Information Technology in the Department of Technology Systems at East Carolina University and the implications of such integration. We hypothesize that industry courseware is a streamlined, cost‐effective way to provide students with the knowledge they need in the workforce. Students were exposed to the two types of content and their scholarly performance was analyzed. Student perception of the two types of content was assessed through a postclass survey. The student results and the feedback they provided suggest that a hybrid approach is more suitable to address the learning preferences and predispositions of students. This case study concludes that textbook and industry‐generated content can be integrated into existing courses and improving them in terms student outcomes and in terms of alignment with industry's hiring expectations.
Facile Synthesis of Homodimeric Protein Ligands
Authors: Gui Weijun , Kodadek Thomas 
Published: July 2023

AbstractMany proteins exist as oligomers (homodimers, homotrimers, etc.). A proven strategy for the development of high affinity ligands for such targets is to link together two modest affinity ligands that allows the formation of a 2 : 2 (or higher‐order) protein‐ligand complex. We report here the discovery of a convenient, “click‐like” reaction for the homodimerization of protein ligands that is efficient, operationally simple to carry out, and tolerant of many functional groups. This chemistry reduces the synthetic burden inherent in the creation of homodimeric ligands since only a single precursor is required. The utility of this strategy is demonstrated by the synthesis of homodimeric inhibitors, including PROTACs.
CO2‐Mediated Photocatalytic Chlorine Production Over Bismuth Oxychloride in Chloride Solution
Authors: Wang Juxue , Zhang Ling , Li Ruofan , Zeng Di , Wang Wenjing , Wang Wenzhong 
Published: July 2023

AbstractAs one of the most commonly bulky chemicals, chlorine is conventionally manufactured by electrolysis of NaCl solution in the chlor–alkali process, which requires a huge supply of electrical energy. The photocatalytic route to produce chlorine by using solar energy and NaCl solution offers a promising strategy to reduce energy consumption and bring economic benefits. Herein, it was found that the introduction of CO2 would enhance the productivity of Cl2 from 8.24 μmol⋅h−1 to 39.6 μmol⋅h−1 in NaCl solution over BiOCl. Experimental studies reveal that the CO2 species (CO32−) entered into the crystal texture of BiOCl and the interlayer space between [Bi2O2]2+ slabs were increased and distorted, accelerating the cycle of Cl species. Besides, the cycle of carbonate species also existed and accelerated the reaction efficiency of Cl− oxidation to Cl2. This work provides a new feasible method of using abundant CO2 resources to accelerate the process of chlorine production via photocatalysis.
Development of Kinase‐Centric Drugs: A Computational Perspective
Authors: Pratap Reddy Gajulapalli V. 
Published: July 2023

AbstractKinases are prominent drug targets in the pharmaceutical and research community due to their involvement in signal transduction, physiological responses, and upon dysregulation, in diseases such as cancer, neurological and autoimmune disorders. Several FDA‐approved small‐molecule drugs have been developed to combat human diseases since Gleevec was approved for the treatment of chronic myelogenous leukemia. Kinases were considered “undruggable” in the beginning. Several FDA‐approved small‐molecule drugs have become available in recent years. Most of these drugs target ATP‐binding sites, but a few target allosteric sites. Among kinases that belong to the same family, the catalytic domain shows high structural and sequence conservation. Inhibitors of ATP‐binding sites can cause off‐target binding. Because members of the same family have similar sequences and structural patterns, often complex relationships between kinases and inhibitors are observed. To design and develop drugs with desired selectivity, it is essential to understand the target selectivity for kinase inhibitors. To create new inhibitors with the desired selectivity, several experimental methods have been designed to profile the kinase selectivity of small molecules. Experimental approaches are often expensive, laborious, time‐consuming, and limited by the available kinases. Researchers have used computational methodologies to address these limitations in the design and development of effective therapeutics. Many computational methods have been developed over the last few decades, either to complement experimental findings or to forecast kinase inhibitor activity and selectivity. The purpose of this review is to provide insight into recent advances in theoretical/computational approaches for the design of new kinase inhibitors with the desired selectivity and optimization of existing inhibitors.
A Portable Nanozyme‐Strip Fabricated by Ru‐ZIF‐8 with Dual Nanozymatic Activity for Detection of Acetylcholine
Authors: Cui Xin , Zhang Jiachen , Liu Yitong , Shao Wen , Tang Yawen , Sun Hanjun 
Published: July 2023

AbstractIn the present study, the incorporation of Ru into the framework of ZIF‐8 resulted in that a Ru‐ZIF‐8 nanozyme with both esterase‐like activity and peroxidase‐like activity. Owing to the dual nanozymatic activities of Ru‐ZIF‐8 nanozyme, the acetylcholine (ACh) detection process utilized only one natural enzyme (choline oxidase), which greatly simplified the detection procedure. In the detection process, nanozyme Ru‐ZIF‐8 showed esterase‐like activity to catalyze the hydrolysis of ACh to choline. Then the generated choline was oxidized by choline oxidase to generate H2O2. Finally, Ru‐ZIF‐8 with peroxidase‐like activity was used to catalyze H2O2 to oxidize 2,2′‐azino‐bis (3‐ethylbenzothiazo‐line‐6‐sulfonic acid) ammonium salt with a color change. As a result, the linear range for ACh was from 0.01 μM‐22 μM with the detection limit (DL) of 5.5 nM. In addition, Ru‐ZIF‐8 was utilized to fabricate a portable detection test strip. Our work provided a simple, portable, low‐cost, highly sensitive and selective assay for the detection of ACh, which paved the way for the development of multi enzyme cascade assays.