bluuebunny/crossref_metadata_2025_split huggingface dataset:
Putative Identification of 47 Compounds from Jieyu Anshen Granule and Proposal of Pharmacopeia Quality‐Assessment Strategy Using TCM‐Specific Library with UHPLC‐Q‐Exactive‐Orbitrap‐MS
Authors: Li Xican , Zeng Jingyuan , Cai Rongxin , Li Chunhou , Chen Xiaoshan , Chen Ban , Zhao Xiaojun , Khan Sunbal 
Published: November 2024

AbstractJieyu Anshen Granule is a traditional Chinese medicine prescription used for depression and primarily comprises five herbal medicines: Zhizi, Chaihu, Zhigancao, Danggui, and Yuanzhi. This study established a traditional Chinese herbal medicine‐specific library using emerging ultra‐high‐performance liquid chromatography‐quadrupole‐orbitrap‐tandem mass spectrometry analysis. Through library comparison, the study has fulfilled isomers distinction. As a result, 47 compounds were simultaneously and putatively identified from Jieyu Anshen Granule, including 12 unexpected compounds and 35 expected compounds. The unexpected compounds comprised cyclocommunol, 5‐hydroxyflavone, tangeretin, 3,5,6,7,8,3’,4’‐heptemethoxyflavone, calycosin‐7‐O‐β‐D‐glucoside, 7,4’‐dihydroxyflavone, naringenin‐7‐O‐β‐D‐glucoside, matrine, betaine, jervine, alantolactone, and hypericin. Among the 35 expected compounds, saikosaponin A, saikosaponin D, glycyrrhizic acid, geniposide, ligustilide, and polygalaxanthone III were further investigated using a quantum chemistry approach. Based on these, an effective quality assessment strategy is proposed for the Pharmacopeia, involving the simultaneous analysis of glycyrrhizic acid, geniposide, ligustilide, polygalaxanthone III, saikosaponins A and D through ultra‐high‐performance liquid chromatography‐quadrupole‐orbitrap‐tandem mass spectrometry analysis. This strategy enables the detection of adulteration in relation to Zhizi, Chaihu, Zhigancao, Danggui, and Yuanzhi in Jieyu Anshen Granule. The findings of unexpected compounds will deepen the understanding of chemistry in Jieyu Anshen Granule.
Comparative numerical study on the impact resistance of Z‐pin reinforced and unreinforced composite laminates
Authors: Zhao Guozhi , Li Mengjia , Gao Ying , Zhao Yuan , Chen Puhui 
Published: November 2024

AbstractCompared with the common numerical analysis of out‐of‐plane low‐velocity impact (LVI) of composite laminates, this paper established a finite element model (FEM) for out‐of‐plane LVI of unreinforced laminates and Z‐pin‐reinforced laminates. The mechanical response and damage morphology of the model after impact at energies of 5, 10, 30, and 50 J were verified with experiments. Through mechanical response research, it was found that the numerical analysis models of LVI of unreinforced and Z‐pin‐reinforced laminates have higher prediction accuracy for maximum impact force, maximum displacement, and energy absorption of the laminate. The simulation results showed that the Z‐pin reinforced laminates had higher impact force and lower maximum displacement compared to the unreinforced laminates. From the LVI simulation, it was observed that the damage morphology of the laminate's surface and interior indicated minor fiber damage, which correlated well with the fiber damage observed in the experiments. In contrast, matrix damage played a dominant role during the impact, leading to extensive damage. This extensive damage occurred due to the loss of the stress transfer medium caused by matrix damage, which subsequently resulted in fiber damage.Highlights
Comparison of simulated and experimental mechanical response
Criteria for determining the initiation of matrix/fiber damage
Simulation analysis of Z‐pin reinforced laminates
Intra‐laminar fiber/matrix damage and inter‐laminar delamination
Advancements in Single‐Cell Proteomics and Mass Spectrometry‐Based Techniques for Unmasking Cellular Diversity in Triple Negative Breast Cancer
Authors: Nalla Lakshmi Vineela , Kanukolanu Aarika , Yeduvaka Madhuri , Gajula Siva Nageswara Rao 
Published: November 2024

ABSTRACTBackgroundTriple‐negative breast cancer (TNBC) is an aggressive and complex subtype of breast cancer characterized by a lack of targeted treatment options. Intratumoral heterogeneity significantly drives disease progression and complicates therapeutic responses, necessitating advanced analytical approaches to understand its underlying biology. This review aims to explore the advancements in single‐cell proteomics and their application in uncovering cellular diversity in TNBC. It highlights innovations in sample preparation, mass spectrometry‐based techniques, and the potential for integrating proteomics into multi‐omics platforms.MethodsThe review discusses the combination of improved sample preparation methods and cutting‐edge mass spectrometry techniques in single‐cell proteomics. It emphasizes the challenges associated with protein analysis, such as the inability to amplify proteins akin to transcripts, and examines strategies to overcome these limitations.ResultsSingle‐cell proteomics provides a direct link to phenotype and cell behavior, complementing transcriptomic approaches and offering new insights into the mechanisms driving TNBC. The integration of advanced techniques has enabled deeper exploration of cellular heterogeneity and disease mechanisms.ConclusionDespite the challenges, single‐cell proteomics holds immense potential to evolve into a high‐throughput and scalable multi‐omics platform. Addressing existing hurdles will enable deeper biological insights, ultimately enhancing the diagnosis and treatment of TNBC.
Identification of a stable immunosuppressive molecular subtype in esophageal squamous cell carcinoma based on inflammation‐related genes
Authors: Yin Yuan , Zou Zhiyan , Wang Jianjun , Zheng Xueting , Shi Mingsong , Ren Jie , Li Zhaodong , Luo Jiwen , Li Xiaoan 
Published: November 2024

AbstractInflammation affects the progression and therapeutic response of esophageal squamous cell carcinoma (ESCC). The molecular subtypes based on inflammatory response are still under exploitation for clinical application. Expression of inflammation‐related hallmark genes was extracted from three ESCC datasets for subtype clustering using the non‐negative matrix factorization method. The most stable subtype across datasets was identified using a SubMap analysis. The immune status and molecular characteristics of the stable subtype were explored by comparing with other subtypes, and a classifier was constructed and evaluated using machine learning methods. We identified a subtype of ESCC with a higher inflammatory response score, supported by three datasets, indicating its prevalence. This subtype exhibited a high level of immune infiltration, enriched with CD8+ T cells and various immunosuppressive cells, along with elevated expression of immune checkpoints. It also showed a significant similarity to melanomas responsive to immune checkpoint inhibitor nivolumab, suggesting potential therapeutic benefits. Further analysis revealed that some hub genes in immune pathways likely contribute to the immunosuppressive microenvironment of the subtype and hold prognostic value. We developed an 11‐gene classifier for this subtype with an impressive area under the curve (AUC) of 0.9871. Applying it to external data, we identified a group with a similar immunosuppressive environment and potential response to immune checkpoint inhibitors. Generally speaking, the stable subtype we identified will be helpful to guide clinical diagnosis and treatment for ESCC.
Propose a practical plan for the identification of Safety‐Critical Equipment
Authors: Lu Yen‐Ju , Lin Rong‐Zan , Wang Chen‐Hua 
Published: November 2024

AbstractThe petrochemical and chemical industries are widely regarded as process industries with significant hazards. Investigations of numerous accidents have shown that over half are caused by equipment failures. Proper management of Safety‐Critical Equipment (SCE) related to major hazards and ensuring their functional integrity can significantly reduce the occurrence of Process Safety Management (PSM) accidents. There are currently many risk assessment technologies available to provide a foundational basis for SCE identification, although each method has its limitations. In 2016, the Center for Chemical Process Safety (CCPS) published guidelines for asset integrity (CCPS, 2017), outlining the process for determining SCE, offering a practical identification approach to the industry. However, the principles of this method are broad, and its practical implementation remains unclear. Therefore, this paper discusses how to integrate various risk assessment methods and develop a feasible procedure for SCE identification in practice. It highlights the need to link identified SCEs to corresponding safety‐critical tasks to ensure the functional integrity of the equipment.
Ginsenoside Rb3 Promotes Opa1‐Mediated Regenerative Neurogenesis via Activating the Ido1 Pathway in Ischemic Stroke
Authors: Wang Lei , Qin Na , Gao Shiman , Zhu Ting 
Published: November 2024

ABSTRACTThe activation of neural stem cells (NSCs) residing in the subventricular zone (SVZ) and dentate gyrus (DG) has been shown to promote the restoration of damaged brain tissues. Ginsenoside Rb3 (Rb3) is a bioactive substance known for its pharmacological properties in treating neurological disorders. This study investigated the effects of Rb3 on neural regeneration following ischaemic stroke (IS) and the underlying mechanisms involved. Male C57BL/6 mice were utilized and were subjected to middle cerebral artery occlusion/reperfusion (MCAO/R). Post‐ischemia, Rb3 was administered through intraperitoneal (i.p.) injection for either 7 or 28 days. The promotion of Rb3 on regenerative neurogenesis was detected by immunofluorescence staining. NSCs were pretreated with different concentrations of Rb3 for 24 h before oxygen–glucose deprivation/reoxygenation (OGD/R) exposure. Afterward, immunofluorescence staining and flow cytometry were used to detect the migration and proliferation of Rb3 in OGD/R‐induced NSCs. Furthermore, Adeno‐associated virus (AAV) transduction experiments, siRNA transfection experiments, gene knockout experiments, targeted metabolomics analysis, molecular dynamics simulation, cellular thermal shift assay (CETSA), and drug affinity responsive target stability (DARTS) assays were used to explore the promotion and mechanism of Rb3 on regenerative neurogenesis following IS. Rb3 promoted Opa1‐mediated NSCs migration and proliferation. Knockdown of Opa1 blunted the above‐promoting effects of Rb3 in both the brains of ischemia–reperfusion (I/R)‐treated mice and OGD/R‐treated NSCs. Mechanistically, targeted metabolomics, molecular dynamics, molecular docking, CETAS, and DARTS experiments showed that Rb3 promoted Opa1‐mediated neural regeneration required the activation of Ido1 and that Ido1 served as a direct target of Rb3 to repair I/R injury. Moreover, studies in siRNA‐mediated knockdown and KO mice revealed that inhibition of Ido1 attenuated the enhancing effect of Rb3 on mitochondrial fusion. Our study provides novel evidence that Rb3 promotes neurogenesis through an Ido1/Opa1‐mediated pathway involving the interaction between Rb3 and Ido1, leading to improved long‐term neurological function. These results indicate that Rb3 or other mitochondrial fusion promoters could be a potential neurorestorative strategy for regenerative neurogenesis following IS.
Motion Planning and Experimental Research of Rotor‐Leg‐Foot Hybrid Robot
Authors: Guo Feng , Shen Yunian , Zhang Xinyi , Zhang Sai 
Published: November 2024

ABSTRACTRobots have been widely used in antiterrorism, antiriot, search, and rescue. However, robots with single motion mode cannot meet the needs of complex tasks. Aiming at this problem, this paper designs and manufactures two models of rotor‐leg‐foot hybrid robot, which can freely switch motion modes according to needs and can fly flexibly with four rotors and crawl with four legs. The Type‐B prototype with 3 degree of freedom in one leg was selected for kinematic planning. A compound cycloid that can control both velocity and acceleration was utilized to plan the foot trajectory of the prototype, ensuring smooth motion without impact. Consequently, the motion parameters necessary for achieving a smooth crawl under a static gait were determined. The motion simulation and experiment under linear crawling were conducted. For the displacement in the y‐direction, the relative error of the simulated solution and the planned values of one leg is 3.71%. and the relative error is about 10% after five cycles. The performance measurement of the physical prototype shows that the structure design of the rotor‐leg‐foot hybrid robot is reasonable.
Antimicrobial and Antioxidant Hydrogels Based on the Water‐Insoluble β‐Glucan From Poria cocos Loaded With Total Flavonoids of Ampelopsis grossedentata
Authors: Wang Jin , Wang Zhi , Hu Junjie , Meng Yan , Zhang Baohui , Zheng Guohua , Wang Qi 
Published: November 2024

AbstractThis study aims to develop and assess an antimicrobial hydrogel that provides a sanitizer effect while avoiding skin oxidative damage. The hydrogel is composed of Poria cocos polysaccharide and loaded with total flavonoids extracted from Ampelopsis grossedentata (TF@PCPA‐G). The antibacterial activity of TF@PCPA‐G was assessed through minimum inhibitory concentration (MIC), zone of inhibition, and SYTOX green staining measurements. The findings indicate that TF@PCPA‐G exhibited remarkable antibacterial potency. Additionally, the antioxidant properties of the hydrogel were examined using DPPH, ABTS, and hydroxyl radical scavenging assay models, revealing that TF@PCPA‐G possessed a persistent ability to neutralize free radicals. Subsequently, the antioxidant properties of TF@PCPA‐G were further investigated using cellular and animal models of oxidative damage. As anticipated, TF@PCPA‐G effectively alleviated oxidative stress in cells and animal skin. In conclusion, TF@PCPA‐G has been demonstrated to eliminate bacteria effectively and prevent skin damage.
Theoretical Investigations of 2H‐Iminopyran Derivatives: A Computational Chemistry Approach
Authors: Sharma Pragati , Sinha Pragya 
Published: November 2024

AbstractThis study is a theoretical approach to elucidate the structural, energetic, and spectroscopic properties of already synthesized derivatives of 2H‐iminopyran (4a–4j) by us. Our findings reveal that molecular symmetry, dipole moment, polarizability, and global reactivity descriptors significantly influence the behavior of these compounds within the context of multicomponent reactions. Molecular electrostatic potential surfaces (MEPS) provide valuable insights into potential reactive sites and intermolecular interactions, crucial for understanding the efficiency and selectivity of multicomponent processes that are found to be in accordance with the experimental results. Thermodynamic analysis offers further clarification on the driving forces behind the formation of these compounds. These insights can be leveraged to optimize reaction conditions, design novel multicomponent strategies, and predict the outcome of future synthetic endeavors in this area.
Molecular Structure of Omniphobic, Surface‐Grafted Polydimethylsiloxane Chains
Authors: Khatir Behrooz , Lin Angela , Vuong Thu V. , Serles Peter , Shayesteh Ali , Hsu Nathan Sung Yuan , Sinton David , Tran Helen , Master Emma R. , Filleter Tobin , Golovin Kevin 
Published: November 2024

AbstractThe unique surface properties of grafted polydimethylsiloxane (PDMS) chains, particularly their omniphobicity and low friction, are influenced by molecular structure and tethering density. Despite molecularly smoothness and homogeneity, these surfaces exhibit significant variability in wettability and contact angle hysteresis (CAH). This work uncovers the molecular structure of grafted PDMS chains. Grafted PDMS chains synthesized using a difunctional chlorosilane initiator, which exhibits CAH <2° on silicon wafers, adopt a brush‐to‐mushroom conformation with a molecular weight ≈7,800 g mol−1, a grafting density of 0.22 ± 0.4 chains nm−2, and a thickness of ≈3 nm. Each PDMS chain terminates with a silanol group, and ≈96% of substrate silanols remain unreacted. The presence of these terminal silanols is confirmed with time‐of‐flight secondary ion mass spectroscopy, as is their removal when exchanged for trimethylsilyl groups, both on the substrate and terminating the PDMS chains. Quartz crystal microbalance with dissipation measurements show that this “capping” procedure exchanges ≈1.5 silanols nm−2; capping occurs at the substrate and PDMS chain end. The findings suggest that grafted, capped PDMS chains of this molecular weight are able to achieve excellent omniphobic properties even when the majority of surface silanols remain unreacted, which may aid in the design of future omniphobic materials.
Multifunctional Regulation of Chemical Bath Deposition Based SnO2 for Efficient Perovskite Solar Cells
Authors: Geng Xiuhong , Luo Guohui , Zhang Yi , Ren Penghui , Zhang Linfeng , Ling Xiongxiong , Zeng Junchang , Wu Xiaoping , Xu Lingbo , Lin Ping , Yu Xuegong , Wang Peng , Cui Can 
Published: November 2024

AbstractSnO2 prepared by chemical bath deposition (CBD) is among the most promising electron transport layers for enabling high efficiency, large area perovskite solar cells (PSCs). However, the uneven surface coverage of SnO2 and the presence of defects in the film and/or at the SnO2/perovskite interface significantly affect the device performance. Herein, a multifunctional molecule of phosphorylcholine chloride (CP) is introduced to modulate the CBD growth of SnO2 and suppress the generation of defects. The agglomeration of SnO2 nanoparticles is hindered due to the electrostatic repulsion effect, leading to the formation of dense and conformal films with improved optical transmittance and electrical conductivity. Moreover, the defects both in SnO2 and at the interface of SnO2/perovskite are successfully passivated and the energy band structure is well regulated, contributing to the suppression of nonradiative recombination and the improvement of electron transport. As a result, a remarkably high power conversion efficiency (PCE) of 24.04% is attained for PSCs processed in air ambient. The unencapsulated devices exhibit improved long‐term stability, maintaining over 80% of their initial PCE after storing in air ambient for 1500 h or under one‐sun illumination for 600 h.
Thienothiophene‐Benzopyran Derivative and AQ4N‐Assembled Liposomes for Near‐Infrared II Fluorescence Imaging‐Guided Phototherapy, Chemotherapy, and Immune Activation
Authors: Tang Yuanyu , Pan Tangna , Pang E , Zhao Shaojing , Shen Xingxing , Tan Qiuxia , Zhu Pan , He Dan , Wang Benhua , Song Xiangzhi , Lan Minhuan 
Published: November 2024

AbstractPhototherapy, including photodynamic therapy (PDT) and photothermal therapy (PTT), has attracted wide attention in tumor treatment. However, the hypoxic tumor microenvironment and the heat shock proteins produced by tumor cells significantly reduce their efficacy. Developing effective phototherapy agents that have high reactive oxygen species generation efficiency and photothermal conversion efficiency (PCE) while simultaneously utilizing the hypoxic tumor microenvironment is of great importance. Here, a thienothiophene‐benzopyran derivative, BTPIC4F‐C10 is designed and synthesized, with near‐infrared (NIR) absorption and fluorescence. Then the lipid nanoparticles (LipBFCA NPs) which encapsulated BTPIC4F‐C10 in a phospholipid bilayer together with hypoxia‐activated prodrug banoxanthrone (AQ4N) are constructed for NIR‐II fluorescence imaging‐guided synergistic PDT/PTT/chemotherapy and immune activation. Under 808 nm laser irradiation, LipBFCA NPs is a high singlet oxygen quantum yield of 20.2% and PCE of 78.8%. With ultra‐high photon energy utilization efficiency of 99%, LipBFCA NPs is an excellent phototherapy effect. The hypoxic environment caused by phototherapy can further activate AQ4N to transform into chemically toxic AQ4 radicals to kill tumor cells. Moreover, phototherapy can induce immunogenic cell death, release tumor‐associated antigens, and activate immune responses. This work provides a new way for the clinical application of fluorescence imaging in guiding tumor diagnosis and treatment.
Uncovering the Salt‐Controlled Porosity Regulation in Coal‐Derived Hard Carbons for Sodium Energy Storage
Authors: Wu Ruiyao , Yin Jian , Liu Yu , Zhang Rui , Zhang Hu , Yang Chen , Wang HuaiYu , Zhu Hui , Ai Lili , Wang Luxiang , Yin Jiao 
Published: November 2024

AbstractCoal is a promising precursor of hard carbon (HC) anodes for sodium‐ion batteries (SIBs), by virtue of resource abundance, low cost, and high product yield. However, the concomitant inorganic salt is usually recognized as impurities and plays an obscure and even contradictory effect on the regulation of pore structure in HCs. Herein, a two‐step pyrolysis procedure to the representative salty coal is performed, in which the acid washing program is selectively inserted. It is illuminated that salt acts as a template or activating agent for the generation of open pores at low temperatures but inhibits the closure of pores during the following high‐temperature carbonization. The optimized HC delivers a reversible capacity of 322.4 mAh g−1, a high plateau capacity of 192 mAh g−1, and an initial coulombic efficiency of 80%, outperforming to most coal‐based HCs. Assembled with an NVPOF cathode, the full‐cell exhibits a high energy density of 284.7 Wh kg−1. This work not only provides a systematic understanding of salt‐dependent pore structure modulation but also practices a simple, cost‐effective, and potentially scalable technique for the production of coal‐based HCs.
Scalable Slot‐Die Coating of Passivation Layers for Improved Performance of Perovskite Solar Cell Modules
Authors: Zhu Yanqing , Zhang Yuxi , Hu Min , Wan Li , Huang Wenchao , Chu Jingyuan , Hao Yuying , Cheng Yi‐Bing , Simonov Alexandr N. , Lu Jianfeng 
Published: November 2024

AbstractUpscaling the perovskite solar cell (PSC) while avoiding losses in the power conversion efficiency presents a substantial challenge, especially when transitioning from ≤1 cm2 cells to ≥10 cm2 modules. In addition to the fabrication of key functional layers, scalable technologies for surface passivation, considered indispensable for achieving high‐performance PSCs, are urgently required. However, studies on this topic remain limited. In this study, an industry‐ready slot‐die coating method for the effective passivation of perovskite films as a practical alternative is developed to the spin‐coating procedures commonly used in research. The coating conditions and molecular structure of the passivation agent are systematically optimized to achieve high‐quality film morphology and substantially suppress interface recombination. 2‐chloro‐5‐(trifluoromethyl)‐phenylammonium bromide exhibited the best results, improving the open‐circuit voltage of cells and subcells in a module by 80 ± 4 and 72 ± 10 mV, respectively. Correspondingly, the larger‐area (active area: 10 cm2) modules sustained the highest efficiency of 21.9% under simulated 1‐sun irradiation. The encapsulated devices retained 94% of their initial performances after 750 h of continuous operation. The proposed surface‐passivation slot‐die technology is compatible with high‐throughput processes and is employable for large‐scale PSC fabrication.
Recent Progress in Steroid C(sp3)−H Functionalization
Authors: Wojtkielewicz Agnieszka , Majewski Adam D. , Łotowski Zenon 
Published: November 2024

AbstractSelective C−H functionalization methods could provide a valuable tool for synthesizing different steroid derivatives, which is essential not only in contexts of developing novel synthetic methodology but also as a direct way for gathering the analogues needed for studying the structure‐activity relationships and obtaining biologically active compounds. The review discusses recent examples of steroid C−H functionalization to various C−X derivatives (C−O, C−C, C−N, C−S, and C−halogen) using available methods emphasizing their scope and limitations.