bluuebunny/crossref_metadata_2025_split huggingface dataset:
Multi‐event‐based distributed cooperative predictive control for the multi‐agent system
Authors: Zhang Guangchen , Gao Han , He Shuping 
Published: May 2024

AbstractIn this paper, we provide the detailed distributed cooperative predictive control scheme for the multi‐agent system (MAS) affected by the network delays. Firstly, we restate the distributed cooperative predictive control problem by introducing iterative learning‐based MAS, which can guarantee the cooperative predictive control of the MAS. To alleviate the unfavorable network constrains, the multi‐event‐triggered conditions are formulated via considering the predictive and error data sufficiently. With these preparations, the well‐posed Roesser‐type two‐dimensional (2D) system is achieved equivalently to the distributed iterative learning predictive system. On this basis, we employ 2D predictive system analysis and control theory to realize the predictive control for the equivalent 2D system and then obtain the collaborative predictive control for the MAS under multi‐event‐triggered mechanism. The corresponding stability criteria, controller, and observer gains are provided by the executable matrix constraints and algorithms design. To conclude the paper, the numerical example is proposed to illustrate the effectiveness and practicability of the provided methods and algorithms.
High expression of SLC7A1 in high‐grade serous ovarian cancer promotes tumor progression and is involved in MAPK/ERK pathway and EMT
Authors: You Shijing , Han Xiahui , Xu Yuance , Sui Lei , Song Kejuan , Yao Qin 
Published: May 2024

AbstractOur previous studies have shown that upregulation of SLC7A1 in epithelial ovarian cancer (EOC) tumor cells significantly increases cancer cell proliferation, migration, and cisplatin resistance; however, the molecular mechanism by which SLC7A1 functions in EOC remains unknown. In later studies, we found that SLC7A1 is also highly expressed in the interstitial portion of high‐grade serous ovarian cancer (HGSOC), but the significance of this high expression in the interstitial remains unclear. Here, we showed the Interstitial high expression of SLC7A1 in HGSOC by immunohistochemistry. SLC7A1 enriched in cancer‐associated fibroblasts (CAFs) was upregulated by TGF‐β1. Transwell assay, scratch assay, cck8 assay and cell adhesion assay showed that SLC7A1 highly expressed in CAFs promoted tumor cells invasion, migration and metastasis in vitro. The effect of SLC7A1 on MAPK and EMT pathway proteins in ovarian cancer (OC) was verified by RNA sequencing and western blotting. Overexpression of SLC7A1 in OC is involved in MAPK/ ERK pathway and EMT. In general, in HGSOC, CAFs overexpressing SLC7A1 supported the migration and invasion of tumor cells; SLC7A1 is highly expressed in ovarian cancer and is involved in ERK phosphorylation and EMT signaling in MAPK signaling pathway. This suggests that SLC7A1 may be a potential therapeutic target for OC metastasis.
Case study with dosimetric analysis: Total body irradiation to a patient with a left ventricular assist device
Authors: Webster Matthew , Dona Lemus Olga M. , Zheng Dandan , Wancura Joshua N. , Tanny Sean , Sakthivel Gukan , Constine Louis 
Published: May 2024

Key Clinical MessageA patient presented with cardiogenic shock, requiring the implantation of a left ventricular assist device (LVAD), and acute myeloblastic leukemia. This necessitated total body irradiation (TBI) while balancing dose reduction to the LVAD components to avoid potential radiation damage. Here we outline our treatment approach and dose estimates to the LVAD.AbstractThis case report discusses the delivery of TBI to a patient with an LVAD. This treatment required radiation‐dose determinations and consequential reductions for the heart, LVAD, and an external controller connected to the LVAD. The patient was treated using a traditional 16MV anterior posterior (AP)/posterior anterior (PA) technique at a source‐to‐surface‐distance of 515 cm for 400 cGy in two fractions. A 3 cm thick Cerrobend block was placed on the beam spoiler to reduce dose to the heart and LVAD to 150 cGy. The external controller was placed in a 1 cm thick acrylic box to reduce neutron dose and positioned as far from the treatment fields as achievable. In vivo measurements were made using optically stimulated luminescence dosimeters (OSLDs) placed inside the box at distances of 2 cm, 8.5 cm, and 14 cm from the field edge, and on the patient along the central axis and centered behind the LVAD block. Further ion chamber measurements were made using a solid water phantom to more accurately estimate the dose delivered to the LVAD. Neutron dose measurements were also conducted. The total estimated dose to the controller ranged from 135.3 cGy to 91.5 cGy. The LVAD block reduced the surface dose to the patient to 271.6 cGy (68.1%). The block transmission factors of the 3 cm Cerrobend block measured in the phantom were 45% at 1 cm depth and decreased asymptotically to around 30% at 3 cm depth. Applying these transmission factors to the in vivo measurements yielded a dose of 120 cGy to the implanted device. The neutron dose the LVAD region is estimated around 0.46 cGy. Physical limitations of the controller made it impossible to completely avoid dose. Shielding is recommended. The block had limited dose reduction to the surface, due to secondary particles, but appropriately reduced the dose at 3 cm and beyond. More research on LVADs dose limits would be beneficial.
Successful management of gingival recession with creeping attachment: A case report
Authors: Assimi Sihame , Ismaili Zouheir , Dghoughi Saloua 
Published: May 2024

Key Clinical MessageA successful management of a mandibular recession with creeping attachment using free gingival graft. This case highlights the “wait‐and‐see” approach in the treatment plan, emphasizing the root coverage.AbstractThis clinical report describes the case of a 23‐year‐old female patient with gingival recession of the mandibular left central incisor. The patient's symptoms included hypersensitivity and cosmetic improvements. After thorough examination, the patient was diagnosed with plaque‐induced gingivitis on a reduced periodontium with acquired mucogingival deformities. Gingival recession was classified as Miller class II or Cairo Recession Type 1. The treatment plan consisted of a nonsurgical phase, followed by a surgical phase using a free gingival graft. The surgical procedure involved harvesting the graft from the palatal mucosa and placing it in the recipient site. Post‐operative care and instructions were provided and a comprehensive follow‐up schedule was established. At the 12‐month evaluation, the patient exhibited healthy periodontal conditions with creeping attachment and complete root coverage. The success of the treatment approach demonstrates its effectiveness in addressing hypersensitivity and cosmetic concerns, while improving periodontal health. Factors influencing the achievement of creeping attachment are discussed, including recession width, graft position, bone support, tooth position, patient hygiene, graft thickness, and root surface treatment.
Enhanced Low‐Temperature Resistance of Lithium‐Metal Rechargeable Batteries Based on Electrolyte Including Ethyl Acetate and LiDFOB Additives
Authors: Wang Kang , Gao Song , Li Li , Wang Liying , Yang Xijia , Li Xuesong , Lü Wei 
Published: May 2024

AbstractTo meet the demand for higher energy density in lithium‐ion batteries and expand their application range, coupling lithium metal anodes with high‐voltage cathodes is an ideal solution. However, the compatibility between lithium metal batteries and electrolytes affects their applicability. In this study, proposes a locally concentrated electrolyte based on ethyl acetate (EA) as the solvent, lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) as the lithium salt, and lithium difluorooxoborate (LiDFOB) as a sacrificial agent to enhance the low‐temperature and high‐voltage endurance of Li//Lithium cobalt oxide (LCO) batteries. The Li//LCO battery can operate within the voltage range of 3 to 4.5 V, with an initial discharge specific capacity of 174.5 mAh g−1 at 20 °C. At −40 °C, after 200 cycles, the capacity retention rate is 87.7 %. It can operate under extreme conditions of −70 °C, with a discharge specific capacity of 112.6 mAh g−1. Additionally, LCO//HC batteries using this electrolyte demonstrate excellent performance. Present work provides a new perspective for the optimization of electrolytes for low‐temperature lithium‐ion batteries.
Rationalization of a Streptavidin Based Enantioselective Artificial Suzukiase: An Integrative Computational Approach
Authors: Tiessler‐Sala Laura , Maréchal Jean‐Didier , Lledós Agustí 
Published: May 2024

AbstractAn Artificial Metalloenzyme (ArM) built employing the streptavidin‐biotin technology has been used for the enantioselective synthesis of binaphthyls by means of asymmetric Suzuki‐Miyaura cross‐coupling reactions. Despite its success, it remains a challenge to understand how the length of the biotin cofactors or the introduction of mutations to streptavidin leads the preferential synthesis of one atropisomer over the other. In this study, we apply an integrated computational modeling approach, including DFT calculations, protein‐ligand dockings and molecular dynamics to rationalize the impact of mutations and length of the biotion cofactor on the enantioselectivities of the biaryl product. The results unravel that the enantiomeric differences found experimentally can be rationalized by the disposition of the first intermediate, coming from the oxidative addition step, and the entrance of the second substrate. The work also showcases the difficulties facing to control the enantioselection when engineering ArM to catalyze enantioselective Suzuki‐Miyaura couplings and how the combination of DFT calculations, molecular dockings and MD simulations can be used to rationalize artificial metalloenzymes.
Employment Survey for European Chemists (ESEC3) How Diverse is Europe's Chemical Workforce?
Authors: Salzer Reiner , Hrastelj Nineta , Smith Anthony 
Published: May 2024

AbstractUnderstanding diversity is the foundation for progress on inclusion. Diversity covers a wide range of characteristics, not just gender. Does the training meet the current needs of the workplace? What role does gender discrimination play in the chemical workforce? To what extent are partners treated equally when caring for a family member? Three Employment Surveys for European Chemists (ESEC1 – ESEC3) were conducted between 2013 and 2020. The online questionnaires were open to chemists from all countries. 9747 responses were collected for all three surveys together. The reports for ESEC1 and ESEC2 are freely available.[1,2] The questionnaires from ESEC1 to ESEC3 were continuously adapted to reflect the latest discussions in our societies, for example diversity, which was specifically addressed in ESEC3. The results are reported here. The Royal Society of Chemistry asked similar questions.[3] Graduates from the last 15 years are particularly important for two reasons. They are the largest group of ESEC participants, with 59 % of the responses, and they represent the labour market with the greatest future prospects. Their situation is of particular importance for real decisions about the chemistry labour market. For this reason, the current report focuses exclusively on graduates of the last 15 years.
European Employment Survey for Chemists (ESEC3) Careers of Chemistry Graduates in Europe
Authors: Salzer Reiner , Hrastelj Nineta , Smith Anthony 
Published: May 2024

AbstractWhat are the country‐specific differences in the education of chemistry students across the EU? How do students’ preferred careers change with the level of their qualifications? Do students have sufficient information to make good career choices? Which media are now considered most effective for job searches? What do students currently consider to be a successful career?Three Employment Surveys for European Chemists (ESEC1−ESEC3) were conducted between 2013 and 2020. The web‐based questionnaires were open to chemists from all countries. A total of 9747 responses were received. The reports for ESEC1 and ESEC2 are freely available.[1,2] Subsequent questionnaires have been continuously adapted to reflect the latest discussions in our societies. In particular, ESEC3 focused on students’ careers. The results are reported here. Where results from earlier surveys are included, this is explicitly stated.Graduates of the last 15 years are particularly important for two reasons. They represent the largest group of ESEC participants, with 59 % of the responses, and they represent the labour market with the greatest future prospects. Their situation is of particular importance for real decisions about the chemistry labour market. For this reason, this report focuses exclusively on graduates of the last 15 years.
Photo‐triggered Phase Transition of Crystals and Photoactuation
Authors: Hagiwara Yuki , Takanabe Akifumi , Asahi Toru , Koshima Hideko 
Published: May 2024

AbstractPhoto‐triggered phase transition is a new type of phase transition in which a photochromic crystal with a thermal phase transition transforms into an identical high‐temperature phase in a temperature region lower than the thermal phase transition temperature upon light irradiation. Here, we report a second crystal that exhibits a photo‐triggered phase transition, thereby demonstrating that the photo‐triggered phase transition is a general phenomenon that occurs in crystals. When the chiral salicylidenephenylethylamine crystal was irradiated with ultraviolet (UV) light, the photo‐triggered phase transition occurred in the temperature range −30 to −10 °C. The photo‐triggered phase transition is induced by local stress due to trans‐keto molecules produced by photoisomerization near the irradiated surface. Crystal cantilevers exhibited stepwise bending by the combination of the photo‐triggered phase transition and photoisomerization. Alternate irradiation with UV and visible light achieved locomotion of single crystals driven by repeated stepwise bending. Finally, a detailed comparison of photo‐triggered and non‐photo‐triggered phase transition crystals revealed that a sufficient molecular conformation change in affordable crystal voids, smooth photoisomerization, and most likely a chiral molecular arrangement are required for inducing the photo‐triggered phase transition.
Unusually Short H⋅⋅⋅H Contacts in Intramolecularly Cyclized Helically Fused Anthracenes
Authors: Fukuda Hiroki , Tsurumaki Eiji , Wakamatsu Kan , Toyota Shinji 
Published: May 2024

AbstractThe intramolecular coupling of dichloro‐substituted helically fused anthracenes using the Yamamoto coupling yielded cyclized products with sterically congested molecular structures. The X‐ray analysis and DFT calculations showed that the aromatic framework adopted a nonplanar structure with a twisted conformation about the newly formed single bond, which acts as a chiral axis. Interestingly, the X‐ray structure obtained through the Hirshfeld atom refinement revealed short interatomic distances between the inner hydrogen atoms (1.648–1.692 Å), much shorter than the sum of their van der Waals radii. Owing to these unusually short contacts, the 1H NMR spectrum exhibited a significant deshielding (12.5 ppm) and a large nuclear Overhauser effect (44 %). Additionally, the IR spectrum displayed a high‐frequency shift of the C−H stretching vibration. These observations, along with the noncovalent interaction plot indicative of a characteristic steric environment, strongly support the presence of steric hindrance. Moreover, dynamic NMR measurement of the mesityl‐substituted derivative yielded a barrier to helical inversion of 84 kJ mol−1. The optical properties and crystal packing of the cyclized products are also reported.
Backbone Modification in a Protein Hydrophobic Core
Authors: Lin Yuhan , Horne W. Seth 
Published: May 2024

AbstractTargeted protein backbone modification can recreate tertiary structures reminiscent of folds found in nature on artificial scaffolds with improved biostability. Incorporation of altered monomers in such entities is typically limited to sites distant from the hydrophobic core to avoid potential disruptions to folding. This is limiting, as it is advantageous in some applications to incorporate artificial connectivity at buried sites. Here, we report an examination of protein backbone modification targeted specifically to hydrophobic core positions and its impacts on tertiary folded structure and fold stability. Different artificial monomer types are placed at core, core‐flanking, or solvent‐exposed positions in a compact three‐helix protein. Effects on structure and folding energetics are assessed by NMR spectroscopy and biophysical methods. Results show that artificial residues can be well accommodated in the hydrophobic core of a defined tertiary fold, with effects on stability only modestly larger than identical changes at solvent‐exposed sites. Collectively, these results provide new insights into folding behavior of protein‐like artificial chains as well as strategies for the design of such molecules.
Prodrug Approach to Exploit (S)‐Alanine Amide as Arginine Mimic Moiety in the Development of Protein Arginine Methyltransferase 4 Inhibitors
Authors: Milite Ciro , Sarno Giuliana , Pacilio Ida , Cianciulli Agostino , Viviano Monica , Iannelli Giulia , Gazzillo Erica , Feoli Alessandra , Cipriano Alessandra , Giovanna Chini Maria , Castellano Sabrina , Bifulco Giuseppe , Sbardella Gianluca 
Published: May 2024

AbstractProtein arginine methyltransferase (PRMT) 4 (also known as coactivator‐associated arginine methyltransferase 1; CARM1) is involved in a variety of biological processes and is considered as an emerging target class in oncology and other diseases. A successful strategy to identify PRMT substrate‐competitive inhibitors has been to exploit chemical scaffolds able to mimic the arginine substrate. (S)‐Alanine amide moiety is a valuable arginine mimic for the development of potent and selective PRMT4 inhibitors; however, its high hydrophilicity led to derivatives with poor cellular outcomes. Here, we describe the development of PRMT4 inhibitors featuring a central pyrrole core and an alanine amide moiety. Rounds of optimization, aimed to increase lipophilicity and simultaneously preserve the inhibitory activity, produced derivatives that, despite good potency and physicochemical properties, did not achieve on‐target effects in cells. On the other hand, masking the amino group with a NAD(P)H:quinone oxidoreductase 1 (NQO1)‐responsive trigger group, led to prodrugs able to reduce arginine dimethylation of the PRMT4 substrates BRG1‐associated factor 155 (BAF155). These results indicate that prodrug strategies can be successfully applied to alanine‐amide containing PRMT4 inhibitors and provide an option to enable such compounds to achieve sufficiently high exposures in vivo.
Evaluation of the Clinical Drug‐Drug Interaction Potential of Pritelivir on Transporters and CYP450 Enzymes Using a Cocktail Approach
Authors: de Vries Michiel , Bonsmann Susanne , Pausch Jörg , Sumner Melanie , Birkmann Alexander , Zimmermann Holger , Kropeit Dirk 
Published: May 2024

AbstractPritelivir is a novel viral helicase‐primase inhibitor active against herpes simplex virus. In vitro drug‐drug interaction studies indicated that pritelivir has the potential for clinically relevant interactions on the cytochrome P450 (CYP) enzymes 2C8, 2C9, 3A4, and 2B6, and intestinal uptake transporter organic anion transporting polypeptide (OATP) 2B1 and efflux transporter breast cancer resistance protein (BCRP). This was evaluated in 2 clinical trials. In 1 trial the substrates flurbiprofen (CYP2C9), bupropion (CYP2B6), and midazolam (CYP3A4) were administered simultaneously as part of the Geneva cocktail, while the substrate celiprolol (OAPT2B1) was administered separately. In another trial, the substrates repaglinide (CYP2C8) and rosuvastatin (BCRP) were administered separately. Exposure parameters of the substrates and their metabolites (flurbiprofen and bupropion only) were compared after administration with or without pritelivir under therapeutic concentrations. The results of these trials indicated that pritelivir has no clinically relevant effect on the exposure of substrates for the intestinal uptake transporter OATP2B1 and the CYP enzymes 3A4, 2B6, 2C9, and 2C8, and has a weak inhibitory effect on the intestinal efflux transporter BCRP. In summary, the results suggest that pritelivir has a low drug‐drug interaction potential.
Self‐Assembly of the Porphyrin Monomer on the Surface of Fe/Graphene Material: A Novel Sensing Material for the Detection of Chloramphenicol Antibiotic in Aqueous solution
Authors: Nguyen Quynh Xuan Thi , Manh Khong Hung , Duc La Duong , Dang Trung‐Dung 
Published: May 2024

AbstractCurrently, electrochemical sensors are being developed and widely used in various fields, and new materials are being explored to enhance the precision and selectivity of the sensors. The present investigation involved the fabrication of a Fe/graphene/porphyrin nanocomposite through self‐assembly, wherein the individual porphyrin molecules were arranged on the Fe/graphene nanomaterials′ surface. The Fe/graphene nanoparticles were synthesized utilizing a green approach, wherein leaf extract was employed as the reducing agent. The resulting materials underwent comprehensive characterization using a range of contemporary techniques, including scanning electron microscopy (SEM), X‐ray diffraction (XRD), Fourier‐transform infrared spectroscopy (FTIR), and Raman spectroscopy. The study‘s findings revealed that the nanocomposites of Fe/graphene/porphyrin comprised zero‐valent iron nanoparticles, exhibiting an average particle size ranging from 15 to 60 nm. These nanoparticles were seen to be evenly dispersed across the graphene sheets. The presence of nanostructure porphyrin nanofibers, measuring 20 nm in diameter, was also shown to exhibit strong integration with the surface of the Fe/graphene nanomaterials. The electrochemical properties of the Fe/graphene/porphyrin nanocomposite were also investigated, demonstrating that the prepared material could be effectively employed as a sensing electrode in the electrochemical sensor for detecting Chloramphenicol (CAP) through CV, EIS, and DPV techniques using a three‐electrode electrochemical system. Under optimal conditions, Fe/graphene/porphyrin exhibited a high current response when detecting CAPs. Electrochemical sensors created using Fe/graphene/porphyrin nanocomposite have high stability and repeatability, and they hold promise in developing sensors capable of identifying other antibiotic residues in agriculture.