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Calcium–alumino–silicate–hydrate (CaO–Al2O3–SiO2–H2O, or C–A–S–H) gel, which is the binding phase of cement-based materials, greatly influences concrete mechanical properties and durability. However, the atomic-scale kinetics of the aluminosilicate network condensation remains puzzling. Here, based on reactive molecular dynamics simulations of C–A–S–H systems formation with varying Al/Ca molar ratios, we study the kinetic mechanism of the hydrated aluminosilicate gels upon precipitation. We show that the condensation activation energy decreases with the Al/Ca molar ratio, which suggests that the concentration of the Al polytopes has a great effect on controlling the kinetics of the gelation reaction. Significantly, we demonstrate that 5-fold Al atoms are mainly forming at high Al/Ca molar ratios since there are insufficient hydrogen cations or extra calcium cations to compensate the negatively charged Al polytopes at high Al/Ca molar ratios during accelerated aging. [ABSTRACT FROM AUTHOR]

In recent years, caffeic acid and its derivatives have received increasing attention due to their obvious physiological activities and wide distribution in nature. In this paper, to clarify the status of research on plant-derived caffeic acid and its derivatives, nuclear magnetic resonance spectroscopy data and possible biosynthetic pathways of these compounds were collected from scientific databases (SciFinder, PubMed and China Knowledge). According to different types of substituents, 17 caffeic acid and its derivatives can be divided into the following classes: caffeoyl ester derivatives, caffeyltartaric acid, caffeic acid amide derivatives, caffeoyl shikimic acid, caffeoyl quinic acid, caffeoyl danshens and caffeoyl glycoside. Generalization of their 13C-NMR and 1H-NMR data revealed that acylation with caffeic acid to form esters involves acylation shifts, which increase the chemical shift values of the corresponding carbons and decrease the chemical shift values of the corresponding carbons of caffeoyl. Once the hydroxyl group is ester, the hydrogen signal connected to the same carbon shifts to the low field (1.1~1.6). The biosynthetic pathways were summarized, and it was found that caffeic acid and its derivatives are first synthesized in plants through the shikimic acid pathway, in which phenylalanine is deaminated to cinnamic acid and then transformed into caffeic acid and its derivatives. The purpose of this review is to provide a reference for further research on the rapid structural identification and biofabrication of caffeic acid and its derivatives. [ABSTRACT FROM AUTHOR]

We show that any (norm-closed two-sided) ideal of a unital C*-algebra that comes equipped with certain natural quantum metric structure is a metrized quantum vector bundle, when canonically viewed as a module over A. Next, given a unital AF-algebra A equipped with a faithful tracial state, we equip each ideal of A with a metrized quantum vector bundle structure using previous work of the first author and Latrémolière. Moreover, we show that convergence of ideals in the Fell topology implies convergence of the associated metrized quantum vector bundles in the modular Gromov-Hausdorff propinquity of Latrémolière. In a similar vein but requiring a different approach, given a compact metric space (X,d), we equip each ideal of C(X) with a metrized quantum vector bundle structure, and show that convergence in the Fell topology implies convergence in the modular Gromov-Hausdorff propinquity. [ABSTRACT FROM AUTHOR]

Endoscopy, a pervasive instrument for the diagnosis and treatment of hollow anatomical structures, conventionally necessitates the arduous manual scrutiny of seasoned medical experts. Nevertheless, the recent strides in deep learning technologies proffer novel avenues for research, endowing it with the potential for amplified robustness and precision, accompanied by the pledge of cost abatement in detection procedures, while simultaneously providing substantial assistance to clinical practitioners. Within this investigation, we usher in an innovative technique for the identification of anomalies in endoscopic imagery, christened as Context-enhanced Feature Fusion with Boundary-aware Convolution (GFFBAC). We employ the Context-enhanced Feature Fusion (CEFF) methodology, underpinned by Convolutional Neural Networks (CNNs), to establish equilibrium amidst the tiers of the feature pyramids. These intricately harnessed features are subsequently amalgamated into the Boundary-aware Convolution (BAC) module to reinforce both the faculties of localization and classification. A thorough exploration conducted across three disparate datasets elucidates that the proposition not only surpasses its contemporaries in object detection performance but also yields detection boxes of heightened precision. [ABSTRACT FROM AUTHOR]

Ring‐opening of (di)benzofurans is a significant area of research in organic chemistry, offering versatile and direct synthetic strategies to access valuable functional phenol derivatives. Transition metal catalysis, particularly nickel‐catalyzed reactions, has been extensively explored for the selective cleavage of the C−O bond in (di)benzofuran. Metal‐free methods, such as acid catalysis and strong base‐mediated process, have also emerged as important alternatives. Organometallic reagents, including Grignard and organolithium reagents, play a pivotal role in promoting efficient C−O bond activation. The field of (di)benzofuran ring opening holds great promise for the synthesis of complex molecules with diverse applications in pharmaceuticals, materials science, and fine chemical synthesis. Continued research efforts will pave the way for innovative strategies and broaden the utility of (di)benzofuran derivatives in various fields. [ABSTRACT FROM AUTHOR]

The composite solid electrolyte (TMSB-PVDF-HFP-LLZTO-LiTFSI, PLFB) modified by tris(trimethylsilyl) borate (TMSB) construct a dendrite-free interface and achieve high ion transference numbers at room temperature. Eventually, the PLFB-based solid-state battery assembled by LiNi 0.8 Co 0.1 Mn 0.1 O 2 cathode and lithium anode exhibits a high capacity retention of 86% after loop 400 cycles at 0.3 mA cm−2. [Display omitted] Solid-state batteries (SSBs) are considered as the most promising option to replace commercial lithium-ion batteries due to their ability to address the flammability of liquid organic electrolytes and facilitate the energy density of lithium batteries. Herein, by introducing tris(trimethylsilyl) borate (TMSB) as anion acceptors, we successfully develop the light and thin electrolyte (TMSB-PVDF-HFP-LLZTO-LiTFSI, PLFB) with a wide voltage window to couple the lithium metal anode with the high-voltage cathodes. Consequently, as-prepared PLFB can greatly boost the generation of free Li+ and improve the Li+ transference numbers (t Li+ =0.92) at room temperature. Moreover, combined with theoretical calculation and experimental results, the changes in the composition and properties of the composite electrolyte membrane with the addition of anionic receptors are systematically studied, which further implies the intrinsic mechanism of the stability difference. In addition, the PLFB-based SSB assembled by LiNi 0.8 Co 0.1 Mn 0.1 O 2 cathode and lithium anode exhibits a high capacity retention of 86% after loop 400 cycles. This investigation on boosted battery performance by immobilized anions not only contributes to the directional construction of dendrite-free and lithium-ion permeable interface, but also brings new opportunities for the screening and design of the next generation of high-energy SSBs. [ABSTRACT FROM AUTHOR]

By decomposing observed El Niño and La Niña events into a strong group and a weak group, respectively, we discovered that the strong La Niña group has its peak center more towards the west compared to the weak La Niña group, whereas the strong El Niño group has its peak center more towards the east compared to the weak El Niño group. The cause of this structure asymmetry is investigated through an ocean mixed-layer heat budget analysis. It was found that the asymmetry is closely linked to the longitudinal distribution of SST anomaly (SSTA) skewness along the equator, and is fundamentally caused by nonlinear dynamic heating, especially nonlinear horizontal temperature advection. It was demonstrated that near the equatorial central Pacific, the anomalous zonal and meridional currents generate negative nonlinear zonal and meridional temperature advection anomalies for both the El Niño and La Niña events, thus favoring a stronger La Niña and a weaker El Niño. Over the eastern Pacific, due to the dominant geostrophic zonal current anomalies and the southward shift of SSTA centers, nonlinear horizontal temperature advection anomalies tend to be positive for both the El Niño and La Niña, thus favoring a stronger growth of El Niño than La Niña. Nonlinear vertical temperature advection anomalies play minor roles in the central Pacific and tend to partially offset the nonlinear horizontal advection effect in the equatorial eastern Pacific. [ABSTRACT FROM AUTHOR]

Droplet digital PCR (ddPCR) is a technique for absolute quantification of nucleic acid molecules and is widely used in biomedical research and clinical diagnosis. ddPCR partitions the reaction solution containing target molecules into a large number of independent microdroplets for amplification and performs quantitative analysis of target molecules by calculating the proportion of positive droplets by the principle of Poisson distribution. Accurate recognition of positive droplets in ddPCR images is of great importance to guarantee the accuracy of target nucleic acid quantitative analysis. However, hand-designed operators are sensitive to interference and have disadvantages such as low contrast, uneven illumination, low sample copy number, and noise, and their accuracy and robustness still need to be improved. Herein, we developed a deep learning-based high-throughput ddPCR droplet detection framework for robust and accurate ddPCR image analysis, and the experimental results show that our method achieves excellent performance in the recognition of positive droplets (99.71%) within a limited time. By combining the Hough transform and a convolutional neural network (CNN), our novel method can automatically filter out invalid droplets that are difficult to be identified by local or global encoding methods and realize high-precision localization and classification of droplets in ddPCR images under variable exposure, contrast, and uneven illumination conditions without the need for image pre-processing and normalization processes. [ABSTRACT FROM AUTHOR]

The core of the inductor used in a high-frequency switching power converter usually operates on a local magnetization curve under DC bias, and is easily saturated. In this paper, a novel inductor with a metamaterial core is proposed, in which the magnetic core is replaced by coil units. The coil units can achieve an equivalent permeability comparable to that of the commonly used magnetic powder core material at the working frequency. The design and analysis methods for an inductor with a metamaterial core are described in detail. The proposed inductor is insensitive to the DC component, but can store and transmit the energy of the pulse component. The inductor with a metamaterial core has low loss and is lightweight, which helps increase the power density. [ABSTRACT FROM AUTHOR]

As an important member of ion channels family, the voltage-gated sodium channel (VGSC/Nav) is associated with a variety of diseases, including epilepsy, migraine, ataxia, etc., and has always been a hot target for drug design and discovery. Many subtype-selective modulators targeting VGSCs have been reported, and some of them have been approved for clinical applications. However, the drug design resources related to VGSCs are insufficient, especially the lack of accurate and extensive compound data toward VGSCs. To fulfill this demand, we develop the Voltage-gated Sodium Channels Database (VGSC-DB). VGSC-DB is the first open-source database for VGSCs, which provides open access to 6055 data records, including 3396 compounds from 173 references toward nine subtypes of Navs (Nav1.1 ~ Nav1.9). A total of 28 items of information is included in each data record, including the chemical structure, biological activity (IC50/EC50), target, binding site, organism, chemical and physical properties, etc. VGSC-DB collects the data from small-molecule compounds, toxins and various derivatives. Users can search the information of compounds by text or structure, and the advanced search function is also supported to realize batch query. VGSC-DB is freely accessible at http://cadd.zju.edu.cn/vgsc/, and all the data can be downloaded in XLSX/SDF file formats. [ABSTRACT FROM AUTHOR]

Columnar apple was an important germplasm resource to develop compact cultivars for labor-saving cultivation and to study fruit tree architecture. MdCoL is a strong candidate gene for controlling the columnar phenotype in apple. In this study, a 2000 bp upstream region of MdCoL was cloned as a full-length promoter, named MdCoLp1. To gain a better understanding of the characterization of the MdCoL promoter, cis-acting elements and the binding sites of transcription factors were predicted and analyzed, and four binary expression vectors consisting of the GUS reporter gene under the control of the MdCoL promoter was transformed into Arabidopsis thaliana to analyze the response to abscisic acid (ABA), brassinosteroid (BR) and gibberellic acid (GA3) of MdCoL promoters. Multiple transcription factors involving TCP, BEL1 and BES1/BZR1 and other transcription factor (TF) binding sites were predicted on the promoter of MdCoL. Histochemical staining showed that both full-length and 5′ truncated promoters could initiate GUS expression. The GUS activity was the most in leaf and stem, and mainly concentrated in the fibrovascular tissue, followed by root, and the least activity was observed in silique and flower. In addition, MdCoL expression was mainly localized in the quiescent center (QC) and lateral root growing point of root tip and the vascular tissue of stem and leaf by in situ hybridization. The results of exogenous hormones treatment showed that ABA and BR could activate the activity of the MdCoL promoter, while GA3 had opposite effects. In columnar apple seedlings, ABA treatment could upregulate the expression of MdCoL, but GA3 and BR restrained the transcription level of MdCoL. These results provide the foundation for deciphering the regulatory network of hormones affecting MdCoL transcription. [ABSTRACT FROM AUTHOR]

• TAG structures influenced lipolysis in simulated in vitro preterm infant digestion. • Breast milk had higher lipolysis degree than preterm formulas. • Formula released more 16:0 but less 18:1n-9, 18:2n-6, and MAG-16:0 than breast milk. • More 8:0 and 10:0 were released from formula with medium-chain triacylglycerol. • MLCT and sn -2 palmitate were key factors influencing lipolysis degree. Preterm formulas are usually supplemented with medium-chain triacylglycerols (MCT) whereas breast milk contains more medium and long-chain triacylglycerols (MLCT). Different types of triacylglycerol (TAG) containing medium-chain fatty acids may influence lipid digestion. In this study, the digestive characteristics of breast milk and preterm formulas with different MCT contents were evaluated using a dynamic in vitro system simulating the gastrointestinal tract of preterm infants. The lipolysis products, including diacylglycerols, monoacylglycerols (MAGs), free fatty acids, and undigested TAGs, were analyzed. Formulas with MCT addition has significantly (P < 0.05) lower lipolysis degree (LD, 69.35%–71.28%) than breast milk (76.93%). Higher amounts of C8:0 and C10:0 were released in the formulas with MCT addition. Breast milk released more C18:1n-9, C18:2n-6, and MAG containing C16:0, whereas formulas released more free C16:0. The Pearson correlation heatmap showed that the LD value was significantly and positively (P < 0.05) related to the MLCT and sn -2 C16:0 content. [ABSTRACT FROM AUTHOR]

A novel visible-light-driven AgVO 3 /Ag 4 V 2 O 7 /BiOI (AVO/AVO 7 /BOI) double S-scheme heterojunction photocatalyst was prepared by loading rod-like AgVO 3 and BiOI plates onto irregular hexagons of Ag 4 V 2 O 7. The morphologies, optical properties, and energy band structures of the prepared photocatalysts were studied using a series of characterization methods. When the mass ratio of BOI is 45%, the photocatalytic performance of AVO/AVO 7 /BOI is the best, and it can completely remove methylene orange and tetracycline within 80 minutes with excellent recyclability. The enhanced photoactivity could be due to the irregular hexagonal morphology and composition of the terpolymer heterojunction, which provide more active sites and promote the separation of photogenerated carriers. Finally, density functional theory calculations further confirmed the mechanism of photocatalytic degradation. This study provides a facile strategy for the design and synthesis of silver vanadate-based photocatalysts to photodegrade organic pollutants in water. [Display omitted] • Irregular hexagons-shaped AgVO 3 /Ag 4 V 2 O 7 /BiOI were synthesized by a solvothermal method. • Irregular hexagons structure could distinctly improve the charge-carriers transfer. • The methylene orange and tetracycline were degraded to 100% using AgVO 3 /Ag 4 V 2 O 7 /BiOI-45%. • The double S-scheme photocatalytic mechanism was clarified by characterizations and theoretical calculation. [ABSTRACT FROM AUTHOR]

The lubricating layer of Slippery Liquid-Infused Porous Surfaces (SLIPS) has certain fluidity and low friction coefficient so that it can serve as a good barrier and protection effect. However, common SLIPS suffer from poor oil-holding capacity that lubricating oil is easy to be washed away and irreparable in practical application. Inspired from self-lubricating earthworm skin, we demonstrate a nanochannels surface covered by silicone-oil-infused polydimethylsiloxane (PDMS), which could form continuous self-complement lubricating layer. The strong capillarity of the confined nanochannels showed self-repairing properties of injected liquid film, which can recover lubricating performance quickly after physical damage for many times, exhibiting high stability. This study provides a simple and reliable way for the preparation of long-term effective antifouling functional interface materials. [ABSTRACT FROM AUTHOR]

• Steel slag shows immense potential for use in seawater desalination. • Carbon-coated nitrogen doping enhances light absorption and hydrophilicity. • The 3D device achieves 29.4 kg m−2h−1 evaporation at 4 m s−1 for at least 5 days. • Finite element analysis guides optimal porosity at various wind speeds. • Carbon emissions per ton of desalinated seawater are only 2.02 kg CO 2 -eq. Water scarcity and waste pollution are serious global challenges due to the rapid development of the global economy and population growth. A win–win strategy to address the water crisis and reduce pollution is to use waste materials as low-carbon and eco-friendly photothermal materials for solar-driven desalination. Steel slag, an abundant industrial waste product, has excellent thermal conductivity. Enhancing its light absorption and hydrophilicity could enable the creation of efficient and economical solar seawater desalination devices. In this study, our research introduces a 3D desalination device using this modified slag, achieving a consistent evaporation rate fluctuating around 29 kg m-2h−1 at 4 m s−1 wind speed for five days. This breakthrough can be attributed to the excellent light-to-heat conversion of the modified steel slag, coupled with the synergistic interaction between the porous evaporator and wind, culminating in efficient steam evaporation and diffusion. Life Cycle Analysis (LCA) reveals that the carbon emissions of the modified steel slag for desalinating each ton of seawater are only 2.20 kg CO 2 -eq, indicating superior prospects for carbon reduction compared to the reverse osmosis (RO) and Multi-Stage Flash Desalination (MSF) processes. [ABSTRACT FROM AUTHOR]

Background: The FAM83 family plays a key role in tumorigenesis and cancer progression. However, the role of the FAM83 family in the development of breast tumors is unclear to date. This report explores the expression, prognostic significance, and function of the FAM83 family members in breast cancer using public databases. Methods: UALCAN database was used to explore the expression of FAM83 family members in breast cancer. Furthermore, we validated the expression of FAM83 family members in twenty pairs of breast cancer and normal tissues by RT-PCR. Kaplan–Meier plotter database was used to explore the prognostic significance of FAM83 family members in breast cancer. GeneMANIA and DAVID databases were used for functional and pathway enrichment analysis of genes co-expressed with FAM83A, FAM83D, FAM83F, and FAM83G. MEXPRESS and UALCAN databases were used to analyze the level of DNA promoter methylation of FAM83A, FAM83D, FAM83F, and FAM83G in breast cancer. TIMER database was utilized to explore the relationships between immune cell infiltration and FAM83A, FAM83D, FAM83F, and FAM83G expression. Results: Among FAM83 family members, FAM83A, FAM83D, FAM83F, and FAM83G were higher expressed in breast cancer than in normal tissues. We also validated the significant high expression of FAM83A, FAM83D, FAM83F, and FAM83G mRNA in breast cancer than in normal samples. Their increased expression has an adverse prognostic effect on breast cancer patients. These genes co-expressed with FAM83A, FAM83D, FAM83F, and FAM83G might take part in cell proliferation, G2/M transition of the mitotic cell cycle, regulation of apoptosis process and other cancer-related biological processes. In addition, they were mainly enriched in the Hippo signaling pathway, Hedgehog signaling pathway, PI3K/AKT signaling pathway, and other cancer-related pathways. We also found that promoter DNA methylation might regulate the expression of FAM83A, FAM83D, FAM83F, and FAM83G mRNA in most CpG islands. At last, we found the expression of FAM83A, FAM83D, FAM83F, and FAM83G mRNA was significantly related to immune cell infiltration. Conclusions: FAM83A, FAM83D, FAM83F, and FAM83G were highly expressed in breast cancer tissues and had an adverse effect on the survival outcomes of breast cancer patients. Also, they were involved in breast cancer-related signal pathways. Therefore, they might serve as potential therapeutic targets for breast cancer clinical treatment. [ABSTRACT FROM AUTHOR]

Density estimation plays a fundamental role in many areas of statistics and machine learning. Parametric, nonparametric, and semiparametric density estimation methods have been proposed in the literature. Semiparametric density models are flexible in incorporating domain knowledge and uncertainty regarding the shape of the density function. Existing literature on semiparametric density models is scattered and lacks a systematic framework. In this article, we consider a unified framework based on reproducing kernel Hilbert space for modeling, estimation, computation, and theory. We propose general semiparametric density models for both a single sample and multiple samples which include many existing semiparametric density models as special cases. We develop penalized likelihood based estimation methods and computational methods under different situations. We establish joint consistency and derive convergence rates of the proposed estimators for both finite dimensional Euclidean parameters and an infinite-dimensional functional parameter. We validate our estimation methods empirically through simulations and an application. for this article are available online. [ABSTRACT FROM AUTHOR]

Using first-principles calculation within density functional theory (DFT), we studied the adsorption behavior of ammonia-borane (H 3 BNH 3 , AB) molecule on BC 3 sheet in four different solvents. We concentrated on the activation of AB adsorbed on BC 3 sheet in aqueous solutions of AB with and without an external electric field (E-field). The results show that the BC 3 sheet has a better activation effect on the B–H bond of AB in alkaline aqueous solutions than in a neutral aqueous solution. Compared with the metal cation (Na+ or K+), anion OH− is more conducive to the activation of the B–H bond, which is more obvious in the case of an external E-field. Under the external E-field (0.004 a.u.), the B–H bond is elongated by about 12% compared with that of AB molecule in a free state, even if the metal cations are considered, the B–H bond is still elongated by about 10.6%. This study offers a new research method for the release of H atom in AB molecule facilitating H 2 production. [Display omitted] • This study offers a new solution for the release of H atoms in Ammonia-borane (AB). • The BC 3 sheet may effectively activate AB in four different solvents. • The BC 3 sheet may activate AB better in alkaline aqueous solutions (NaOH, KOH) than in a neutral aqueous solution. • Under the external E-field (0.004 a.u.), the B–H bond is elongated by about 10.6%. [ABSTRACT FROM AUTHOR]

Granular and gas-solid flows are commonly encountered in a range of chemical engineering processes. However, due to the high computational costs, it remains challenging to investigate particle behavior and gas-solid flow hydrodynamics through discrete element simulations. This work developed a graphics processing unit (GPU)-accelerated discrete element method (DEM) that employs an efficient particle collision parallel algorithm and takes full advantage of the parallel structure of GPUs. The DEM code was further coupled with a computational fluid dynamics (CFD) solver through message passing interface (MPI), making it possible to simulate dense gas-solid two-phase flow. The integrated model is verified through three base cases, i.e., a single particle falling and colliding with the wall, two stacked particles compressed between two fixed walls, and a single particle settling in the fluid. The simulation results are in good agreement with the analytic results, indicating the accuracy of the current model. Additionally, this model can accurately predict the particle vertical velocity in a small-scale bubbling fluidized bed and a fully three-dimensional (3D) spout-fluidized bed, confirming its reliability in simulating dense gas-solid flow systems. Furthermore, the GPU-accelerated particle collision parallel algorithm significantly reduces the calculation time and shows great speed-up performance and stability. [Display omitted] • GPU-accelerated DEM was coupled with a CFD solver through Message Passing Interface. • The model is reliable to predict particle dynamics and gas-solid flow patterns. • GPU-based particle collision parallel algorithm significantly reduces calculation time. [ABSTRACT FROM AUTHOR]

[Display omitted] • An MP-PIC reactive model was developed to study coal staged conversion. • The integrated model was validating by comparing with experimental data. • The operating temperature significantly influences the generation of gas species. • The "core-annulus" structure of the dense-phase zone disappears at large PSD width. • Appropriate structural parameters can improve operations and reduce costs. Coal-based cogeneration technology can realize the graded utilization of energy through the graded conversion of coal. In this work, the coal staged conversion in a 1MWth pilot-scale system was numerically studied using the multiphase particle-in-cell method which features gas–solid flow hydrodynamics, heat and mass transfer, homogeneous reactions, and heterogeneous reactions. The model was verified to be reliable and accurate in modeling coal staged conversion in fluidized bed reactors. Then the operating mechanism and particle behavior during the coal staged conversion process were comprehensively discussed. Additionally, the effects of operating and structural parameters on gas–solid mixing and chemical reactions in the reactor are explored for reactor optimization. The findings indicate that as the operating temperature increases, the CH 4 concentration at the outlet of the gasifier's cyclone initially rises before declining, whereas the trend for H 2 concentration is inverse. As the particle size distribution (PSD) width becomes broader, the "core-annulus" structure of the expansion section in the dense-phase zone gradually disappears. Increasing the diameter of the expansion section in the dense-phase zone hinders the gas generation in the rare-phase zone. Increasing the diameter of the rare-phase zone significantly reduces the number of fine particles at the exit of the gasifier, and the height of the rare-phase zone can be appropriately lowered without leading to the overflow of fine particles. The change in structure size has little effect on the product gas yields at the outlet of the cyclone separator. [ABSTRACT FROM AUTHOR]

[Display omitted] • A GPU-accelerated CFD-DEM reacting model was developed. • Numerical algorithms involving heat transfer were comprehensively verified. • Thermochemical sub-models were validated with experimental measurements. • GPU-accelerated strategy performs excellent speed-up performance. Dense gas–solid reacting flow widely exists in kinds of engineering fields, such as blast furnace ironmaking, pharmaceutical manufacturing, energy conversion, and chemical engineering. These processes containing both physical and chemical changes are extremely complex. Revealing the basic principles of the gas–solid flow government and thermochemical behavior is critical to the optimization, design, and control of kinds of dense gas–solid reacting systems. Computational fluid dynamics – discrete element method (CFD-DEM) is considered a potential tool to achieve this goal, which suffers from expensive computational resources. Accordingly, this work develops a graphics processing unit (GPU)-accelerated CFD-DEM reactive model, integrating with heat transfer, heterogeneous reactions, and homogenous reactions. The accuracy of the GPU-accelerated heat and mass transfer sub-models are detailly verified and the simulation results agree well with analytic solutions. Additionally, the current model can successfully simulate the thermochemical behavior of the particle cooling process and the coal-fueled chemical looping gasification process, confirming its reliability in numerically studying dense gas–solid reacting flow. Furthermore, the GPU-accelerated strategy is demonstrated to perform great speed-up performance and stability. This work provides a reliable and high-performance parallel calculation method for numerically studying dense gas–solid reacting flow. [ABSTRACT FROM AUTHOR]

[Display omitted] • An MP-PIC reactive model was developed to study biomass gasification in fluidized bed. • Thermochemical behaviors of conventional and AER gasification were compared. • AER gasification significantly improves H 2 concentration but reduces CO 2 concentration. • Higher temperatures improve the performance of AER gasification. • Proper adjustment of the absorbent content reduces the cost of bed materials. Biomass absorption enhanced reforming (AER) gasification technology uses CO 2 absorbent as bed material, which can cleanly and efficiently realize the enrichment of H 2 and the removal of CO 2 in the product gas. However, the in-depth understanding of complex gas–solid flow characteristics and thermochemical behavior in the AER gasification process is still lacking. This work integrates heat transfer and complex reaction kinetics regarding gasification, carbonation, and calcination based on the multiphase particle-in-cell (MP-PIC) method. After model validation, biomass gasification in a pilot-scale dual fluidized bed (DFB) system is numerically studied under the conventional gasification and AER gasification conditions. The physical-thermo-chemical behavior under two gasification conditions is quantitatively compared and analyzed, and the influence of several key operating parameters on gasification performance is investigated under the AER gasification condition. The results show that compared with conventional gasification, AER gasification has the characteristics of (i) the particle movement is more gentle, which is beneficial to the heat and mass transfer process between the bed material and the biomass particles; (ii) the temperature difference in the two reactors is larger and the temperature of reactors is lower, which is beneficial to the carbonation in the gasifier; (iii) it reduces the mole fraction of CO 2 by 76.67 %, increases the mole fraction of H 2 by 54.58 %, which greatly improves the quality of the gas products. In addition, under the AER gasification condition, increasing the gasification temperature promotes the carbonation reaction and methane steam reforming reaction, thereby improving the gasification performance. The change in steam flow rate has no significant impact on the gasification performance. Furthermore, properly adjusting the content of absorbent can reduce the cost of bed materials. The present work provides a cost-effective approach to gaining insight into the physical-thermo-chemical behavior of AER gasification. [ABSTRACT FROM AUTHOR]

Pimarane-type diterpenoids are widely distributed in all domains of life, but no structures or catalytic mechanisms of pimarane-type diterpene synthases (DTSs) have been characterized. Here, we report that two class I DTSs, Sat1646 and Stt4548, each accept copalyl diphosphate (CPP) as the substrate to produce isopimara-8,15-diene (1). Sat1646 can also accept syn-CPP and produce syn-isopimaradiene/pimaradiene analogues (2–7), among which 2 possesses a previously unreported "6/6/7" ring skeleton. We solve the crystal structures of Sat1646, Sat1646 complexed with magnesium ions, and Stt4548, thereby revealing the active sites of these pimarane-type DTSs. Substrate modeling and subsequent site-directed mutagenesis experiments demonstrate different structural bases of Sat1646 and Stt4548 for 1 production. Comparisons with previously reported DTSs reveal their distinct carbocation intermediate stabilization mechanisms, which control the conversion of a single substrate CPP into structurally diverse diterpene products. These results illustrate the structural bases for enzymatic catalyses of pimarane-type DTSs, potentially facilitating future DTS engineering and combinatorial biosynthesis. Pimaranes are diterpenoid natural products with poorly characterised biosynthetic pathways. Here pimaranetype diterpenoid synthases are functionally and structurally characterised and shown to exploit distinct modes of intermediate stabilisation. [ABSTRACT FROM AUTHOR]

Fear generalization is a symptom of anxiety-related disorders, including acute stress disorder and post-traumatic stress disorder. Using a contextual fear conditioning paradigm, we found that mice exposed to a similar neutral context but not a different neutral context soon after training showed fear generalization immediately after contextual fear memory consolidation (i.e., 6 h after training). This fear generalization was reflected by a change not only in the total amount but also the pattern of freezing between conditioned and generalized contexts. These results provide insight into the factors that influence fear generalization and can facilitate future studies investigating the underlying pathophysiological mechanisms of anxiety-related disorders. • Some people exhibit traumatic stress responses immediately after experiencing a traumatic event. • Context exposure induces fear generalization immediately after memory consolidation. • Fear generalization is reflected by both the total amount and pattern of freezing. [ABSTRACT FROM AUTHOR]

This study aimed to investigate the mediating role of perceived social support and illness uncertainty in posttraumatic growth (PTG) and fear of progression (FoP) among young and middle-aged primary brain tumor (PBT) patients. A total of 252 young and middle-aged benign PBT patients were investigated. Data were collected by using self-designed general and disease-related data questionnaires, PTG Inventory, FoP Questinaire-Short Form, Mischel Uncertainty in Illness Scale, and Perceived Social Support Scale. Parallel mediation effect models were used to explore the relationship between PTG and FoP mediation effects. Bootstrap analysis was conducted to examine the mediation effect of PTG on FoP. The total FoP and PTG scores were 35.15 ± 4.85 and 55.04 ± 7.86. Furthermore, mediation effect analyses revealed that perceived social support and illness uncertainty were partially associated with the mediated relationship between PTG and FoP. (std.β = −0.026, P -value = 0.001, std. β = −0.393, P value ＜0.001, respectively). Illness uncertainty and perceived social support were identified as partially parallel mediators between PTG and FoP. Thus, we should ensure adequate social support and improve the enthusiasm and input of family members for better patient recovery. Strengthening the nursing support, reducing the uncertainty of young and middle-aged PBT patients, and improving the patients' PTG can help reduce the fear of disease progression. [ABSTRACT FROM AUTHOR]

In recent years, traditional Chinese medicine has played an important role in the treatment of gastric cancer in China. ZiYinHuaTan (ZYHT) recipe was developed for advanced gastric cancer and had shown its promising value in the clinic. In this study, we explore the effect of ZYHT on gastric cancer in vitro and in vivo. ZYHT can inhibit tumor growth and improve the general condition of mice in subcutaneous transplantation nude mice models of gastric cancer. And ZYHT can also inhibit cell proliferation and blocked the cells in G0/G1 to induce cell apoptosis in HGC27 and MGC803 cells. Then, network pharmacology analysis showed that ZYHT may exert antitumor effect mainly through PI3K/AKT signaling pathway. Furthermore, the expression of PI3K, p-Akt, CyclinD1, and Bcl-2 was detected in vitro and in vivo. The results showed that ZYHT could decrease the expression of PI3K, CyclinD1, and Bcl-2 both in vitro and in vivo. These results suggested that ZYHT could be used as a method for the treatment of developed gastric cancer. [ABSTRACT FROM AUTHOR]

Finite rate of innovation sampling is a new signal sparse sampling method based on signal information freedom, which can considerably reduce the amount of sampling data. However, the researches on hardware circuit direct implementation of the method are at an initial stage. Therefore, a novel hardware circuit implementation method based on an exponential reproducing kernel (ERK) was developed with an improved ERK sparse sampling theoretical framework, which comprised an analog rational kernel (ARK) and digital rational kernel (DRK). The parameter constraint conditions and selection method for the improved ERK were analyzed. The performance of the ARK hardware circuit and the DRK algorithm were also examined. The designed sparse sampling system was applied to a pipeline flaw ultrasonic inspection by using the sparse sampling data of the ultrasonic signal obtained directly. The experimental results revealed that the proposed method could directly obtain the signal sparse sampling data and accurately reconstruct the initial signal parameters by using a spectrum estimation algorithm. Moreover, the signal sampling rate and the amount of sampling data were reduced considerably. [ABSTRACT FROM AUTHOR]

This paper deals with a conjecture posed by Abbas Salemi in 2011 (Banach J. Math. Anal.), claiming that for the spectrum of every bounded linear operator on a separable Hilbert space there exists an estimable total decomposition. We partially solve this problem, in the sense that, for the normal operator, there exists an estimable decomposition, under approximately unitary equivalence. [ABSTRACT FROM AUTHOR]

[Display omitted] • Physical-thermal-chemical behaviour of a CLG unit is studied at the particle scale. • The axial dispersion coefficient is one order of magnitude larger than the horizontal one. • For all particle species, the heat of reaction dominates the total heat transfer. • Increasing gas inlet velocity promotes particle mixing and gas products. • Increasing the char to oxygen carrier ratio decreases gas products. Chemical looping gasification (CLG) is an emerging technology for reducing greenhouse gas emissions, yet the complex physical-thermal-chemical behaviour in the CLG unit has not been well understood. This work developed a high-fidelity computational fluid dynamics-discrete element method (CFD-DEM) reactive model considering four heat transfer modes (e.g., conduction, convection, radiation, and reaction heat) and complex heterogeneous and homogeneous reactions. The hydrodynamics and thermochemical characteristics in a CLG unit operating under several key operating parameters are numerically studied. The contribution from each heat transfer mode is quantified and the relationship between particle-scale behaviour and mesoscale bubble structures is quantitatively illuminated. The results show that the solids vertical dispersion coefficient is one order of magnitude larger than the horizontal one. At a low solid holdup, the interphase drag force plays a dominant role and particles in the bubble phase have higher vertical slip velocities. The ratio of particle-averaged heating rates for char particles through conduction, convection, radiation, and reaction take 5.41%, 14.91%, 14.39%, and 65.29%, and that for oxygen carriers take 7.77%, 23.46%, 20.33%, and 48.44%, respectively. For char particle and oxygen carriers, the reaction heat dominates the heat transfer process. Increasing gas inlet velocity promotes particle mixing, alleviates dead zone, and finally increases gas products while increasing the char to oxygen carrier mass ratio decreases gas products. The present work provides a cost-effective tool for the in-depth understanding of heat and mass transfer mechanisms in the CLG process. [ABSTRACT FROM AUTHOR]

Whole-slide image (WSI) provides an important reference for clinical diagnosis. Classification with only WSI-level labels can be recognized for multi-instance learning (MIL) tasks. However, most existing MIL-based WSI classification methods have moderate performance on correlation mining between instances limited by their instance- level classification strategy. Herein, we propose a novel local-to-global spatial learning method to mine global position and local morphological information by redefining the MIL-based WSI classification strategy, better at learning WSI-level representation, called Global-Local Attentional Multi-Instance Learning (GLAMIL). GLAMIL can focus on regional relationships rather than single instances. It first learns relationships between patches in the local pool to aggregate region correlation (tissue types of a WSI). These correlations then can be further mined to fulfill WSI-level representation, where position correlation between different regions can be modeled. Furthermore, Transformer layers are employed to model global and local spatial information rather than being simply used as feature extractors, and the corresponding structure improvements are present. In addition, we evaluate GIAMIL on three benchmarks considering various challenging factors and achieve satisfactory results. GLAMIL outperforms state-of-the-art methods and baselines by about 1 % and 10 %, respectively. [ABSTRACT FROM AUTHOR]

Shenmai injection (SMI) is a CFDA-approved and widely prescribed herbal medicine injection in China for treating cardiac dysfunction, especially myocardial ischemia and reperfusion (I/R) injury. However, despite of its known clinical efficacy, the cardioprotective mechanisms of SMI remain to be established. The present study aimed to investigate the role of SMI on mitophagy and mitochondrial dynamics in cardiomyocytes with a hypoxia/reperfusion (H/R) injury setting. H9c2 cardiomyocytes were subjected to 12 h of hypoxia followed by 2 h of reoxygenation to induce cellular injury. Multi-parameter imaging analysis was performed using Operetta High Content Imaging System to detect changes in mitochondrial function and morphological texture. The mPTP opening was directly assessed by analyzing mitochondrial calcein release in H9c2 and by Ca2+-induced swelling of isolated cardiac mitochondria. Mitochondrial respiration was measured by XF 24 analyzer of Seahorse Bioscience. RT-PCR and Western blotting analyses were used to detect mitophagy, mitochondrial fusion and fission biomarkers at the gene and protein levels. Pretreatment of SMI significantly improved myocardial cell survival and protected against H/R-induced deterioration of mitochondrial structure and function, as evidenced by decreased mitochondrial mass and cytosolic Ca2+, increased mitochondrial membrane potential (ΔΨ m) and mitochondrial morphology by SER Texture analysis, inhibited mPTP opening in H9c2 cells and isolated cardiac mitochondria, and alleviated severely impaired mitochondrial respiration. Mechanistically, SMI attenuated H/R injury by inducing mitophagy and then modulated mitochondrial dynamics as indicated by a significantly increased expression of LC3, Beclin 1, Parkin and Pink, and the inhibition of excessive mitochondria fission and increased mitochondrial fusion. Finally, the cardioprotective effect of SMI was confirmed in a LAD-induced cardiac dysfunction model in vivo. We found that alleviation of H/R injury by pretreatment with SMI may be attributable to inducing mitophagy and modulating mitochondrial dynamics in cardiomyocytes, thereby providing a rationale for future clinical applications and potential mitoprotective therapy for MI/R injury. Image 1 [ABSTRACT FROM AUTHOR]

Nicotinamide phosphoribosyltransferase (NAMPT) is a rate-limiting enzyme in mammalian nicotinamide adenine dinucleotide (NAD)+ biosynthesis. Through its NAD+-biosynthetic activity, NAMPT influences the activity of NAD+-dependent enzymes, such as sirtuins. NAMPT is able to modulate processes involved in the pathogenesis of non-alcohol induced fatty liver disease (NAFLD), but the roles NAMPT plays in development of alcoholic liver disease (ALD) still remain unknown. Here, we show that ethanol treatment suppresses the expression of Nampt in hepatocytes. Consistently, chronic ethanol administration also reduces Nampt expression in the mouse liver. We next demonstrate that hepatocytes infected with Ad-NAMPT adenovirus exhibit significantly elevated intracellular NAD+ levels and decreased ethanol-induced triglyceride (TG) accumulation. Similarly, adenovirus-mediated overexpression of NAMPT in mice ameliorates ethanol induced hepatic steatosis. Moreover, we demonstrate that SIRT1 is required to mediate the effects of NAMPT on reduction of hepatic TG accumulation and serum ALT, AST levels in ethanol-fed mice. Our results provide important insights in targeting NAMPT for treating alcoholic fatty liver disease. [ABSTRACT FROM AUTHOR]

Abstract Towards a resolution of the longstanding controversy regarding the existence of Cu-Li intermetallic compounds, we extensively investigate the phase stability of Cu-Li intermetallics with various possible stoichiometries at zero temperature and pressure using a global structure searching method. It is found that Cu-Li intermetallics can exist stably at atmospheric pressure, and three stable phases (Fmmm Cu 1 Li 2 , Fd 3 ¯ m Cu 2 Li 1 , and P 1 ¯ Cu 7 Li 1) are identified. Electronic structure analysis reveals that although they are metallic, covalent Cu-Cu and ionic Cu-Li bonds are found in the three structures. Moreover, the 3d states of copper atoms are mostly responsible for bond formations in the stable phases predicted. For all the predicted Cu-Li intermetallics, the effect of Cu concentration on structure, mechanical and thermodynamic properties are calculated systematically. It is found that the copper atoms in Cu-Li intermetallics trend to form covalent bonds, so more covalent bonds are formed as Cu content increases, leading to the increases in the elastic moduli, Vicker hardness and Debye temperature with Cu content on the whole. The Poisson's ratios of Cu-Li intermetallics vary in the range of 0.25 and 0.35, and most of Cu-Li intermetallics exhibit an excellent ductile property. The elastic anisotropy calculations suggest that all the Cu-Li intermetallics show anisotropic elasticity more or less, and the percentage anisotropy in compressibility is smaller than that in shear for each of the predicted Cu-Li compounds. Highlights • Stable Cu-Li intermetallics can be formed under normal conditions. • Three new phases: Fmmm Cu 1 Li 2 , F d 3 ¯ m Cu 2 Li 1 and P 1 ¯ Cu 7 Li 1 are predicted. • The elastic moduli and hardness of Cu-Li compounds depend on the Cu concentration. • The mechanical and thermodynamic properties of Cu-Li are investigated as a function of Cu content. [ABSTRACT FROM AUTHOR]

Purpose: This meta-analysis investigated the effectiveness of Tai Chi on cancer-related fatigue (CRF).Methods: Nine databases (PubMed, Web of Science, Ovid, the Cochrane Library, Embase, and four Chinese databases) were searched to identify randomized controlled trials (RCTs) that evaluated the effects of Tai Chi on CRF. The reference lists given in the identified RCTs were also reviewed to identify potentially relevant studies.Results: Six RCTs involving 373 patients were included. The change in short- and long-term CRF (SCRF and LCRF, respectively) was calculated as the change in the mean score for CRF from baseline to the end of intervention period and to the end of post-intervention follow-up, respectively. Pooled results suggested that Tai Chi had a significant positive effect on standard mean difference (i.e., SCRF; SMD = - 0.54; p < 0.0001), but the impact on LCRF remained unclear. Subgroup analyses of SCRF indicated positive effects of Tai Chi among patients with breast (SMD = - 0.81; p < 0.00001) and lung cancer (SMD = - 0.50; p = 0.002), but not prostate cancer (p = 0.98). Tai Chi also had effects on SCRF that were superior to physical exercise and psychological support (SMD = - 0.49 and - 0.84, respectively; both p < 0.05). A longer intervention time (8-12 weeks) benefited SCRF more than a shorter time (SMD = - 1.08 and - 0.36, respectively; both p < 0.05).Conclusion: Tai Chi for more than 8 weeks has short-term ameliorative effects on CRF, especially among patients with breast and lung cancer. Its beneficial effects are superior to physical exercise and psychological support. It remains unclear whether there are long-term benefits, and further study is needed. [ABSTRACT FROM AUTHOR]

• DPP4 expression was negatively related to clinical characteristics (DAS28, CDAI, SDAI). • Serum DPP4 was negatively associated with disease activity in rheumatoid arthritis (RA). • Serum DPP4 could be a potential biomarker to predict treatment response in RA. The treatment of rheumatoid arthritis (RA) related to the disease activity. However, the lack of highly sensitive and simplified markers limits the evaluation of disease activity. We sought to explore potential biomarkers associated with disease activity and treatment response in RA. Liquid chromatography-tandem mass spectrometry (LC-MS/MS) proteomic analysis was performed to determine the differentially expressed proteins (DEPs) in serum collected from RA patients with moderate or high disease activity (determined by DAS28) before and after 24 weeks of treatment. Bioinformatic analysis were performed for DEPs and hub proteins. In the validation cohort, 15 RA patients were enrolled. Key proteins were validated by enzyme-linked immunosorbent assay (Elisa), correlation analysis and ROC curve. We identified 77 DEPs. The DEPs enriched in humoral immune response, blood microparticle, and serine-type peptidase activity. KEGG enrichment analysis displayed that the DEPs were significantly enriched in cholesterol metabolism and complement and coagulation cascades. Activated CD4 + T cell, T follicular helper cell, natural killer cell, and plasmacytoid dendritic cell significantly increased after treatment. Fifteen hub proteins were screened out. Among them, dipeptidyl peptidase 4 (DPP4) was the most significant protein associated with clinical indicators and immune cells. Serum concentration of DPP4 was testified to significantly increase after treatment and inversely correlate with disease activity indicators (ESR, CRP, DAS28-ESR, DAS28-CRP, CDAI, SDAI). Significant reduction was found in the serum CXC chemokine ligand10 (CXC10) and CXC chemokine receptor 3 (CXCR3) after treatment. Overall, our results suggest that serum DPP4 might be a potential biomarker for disease activity assessment and treatment response of RA. [ABSTRACT FROM AUTHOR]

[Display omitted] • UiO-66 was used as a dispersant to form larger Ni surface area & more active sites. • Ce/Ni-ZrO 2 -N exhibits satisfactory catalytic performance at high GHSV. • The pyrolysis of UiO-66 enables the formation of more O vacancies on CeO 2. • Electron transfer from Ce to Ni contributes to CO 2 activation enabling methanation. In this work, a new preparation method is developed for the preparation of Ce/Ni-ZrO 2 nano-catalyst (Ce/Ni-ZrO 2 -N). Although similar catalytic systems have been studied by many others, there is still a need for improvement in terms of nickel surface area, catalytic efficiency, and insights of the mechanism. The Ce/Ni-ZrO 2 -N developed in this study exhibits a large nickel surface area (50.6 m2∙g−1) and a small nickel particle size (∼5.1 nm). During the preparation of such a catalyst, UiO-66 is used not only as a precursor for the preparation of ZrO 2 with a large surface area but also as a dispersant for confining nickel nanoparticles. The catalyst demonstrates an excellent catalytic performance at high GHSVs. With a 16-fold increase in GHSVs, the CO 2 conversion of Ce/Ni-ZrO 2 -N only decreases by 32.1 %, whereas that of the control group drops by 50.3 %. This is attributed to the high nickel surface area and relatively low activation energy. Moreover, the characterization and Density Functional Theory (DFT) studies reveal that electron transfer from Ce to Ni enhances the activation of CO 2 on the Ni sites, which subsequently contributes to a better catalytic performance. In addition, the catalyst shows excellent anti-coking ability during the 40 h's testing, which, according to DFT calculations, is attributed to the high energy barrier for coke formation on the active sites. [ABSTRACT FROM AUTHOR]

Ethnopharmacological relevance Qishen Yiqi is a widely used Chinese herbal medicine formula with “qi invigorating and blood activating” property. Its dripping pill preparation (QSYQ) is a commercial herbal medicine approved by the China Food and Drug Administration (CFDA) in 2003 and is extensively used clinically to treat cardiovascular diseases, such as ischemic heart failure and angina pectoris, as well as for the secondary prevention of myocardial infarction. However, the bioactive ingredients of QSYQ remain unclear. As QSYQ is a compound herbal formula, it is of great importance to elucidate its pharmacologically active ingredients and underlying synergetic effects. Aim of the study This experimental study was conducted to comprehensively determine the combinatorial bioactive ingredients (CBIs) in QSYQ and to elucidate their potential synergetic effects. The established strategy may shed new light on how to rapidly determine CBIs in complex herbal formulas with holistic properties. Materials and methods An integrated evidence-based targeting strategy was introduced and validated to determine CBIs in QSYQ. The strategy included the following steps: (1) Chemical ingredients in QSYQ were analyzed via UPLC-Q-TOF/MS in the negative and positive modes and were identified by comparison with standard compounds and previously reported data. Their potential therapeutic activities were predicted based on the ChEMBL database to preliminarily search for candidate bioactive ingredients, and their combination was defined as the CBIs. (2) The CBIs were directly trapped and prepared from QSYQ with a two-dimensional chromatographic separation system, and the remaining part was defined as the rest ingredients (RIs). (3) As animal and cell models, left anterior descending coronary artery ligation (LAD)-induced heart failure in rats and hypoxia-induced cardiac myocyte injury in H9c2 cells were applied to compare the potency of QSYQ, CBIs and RIs. (4) The synergetic effects on cardiac myocyte protection of multiple ingredients in CBIs were examined in this cell model. Results (1) Forty-three ingredients in QSYQ were identified via UPLC-Q-TOF/MS. Based on evidence-based screening using the ChEMBL database, 24 ingredients were predicted to be bioactive ingredients, and their combination was considered the CBIs. (2) The CBIs and RIs were successfully prepared according to a two-dimensional chromatographic system. The CBIs were directly trapped and knocked out from QSYQ by hydrophilic interaction liquid chromatography coupled with reverse-phase liquid chromatography. The remaining part was used as RIs. (3) The results from pharmacological evaluation revealed that CBIs and QSYQ, but not RIs, significantly prevented myocardium injury; improved the ejection fraction (EF) and fractional shortening (FS); decreased the release of cardiac enzymes, including CK, CK-MB, and LDH; alleviated mitochondrial dysfunction; and protected the cell nucleus number and mitochondrial mass. Furthermore, QSYQ and CBIs possessed similar potency. (4) In hypoxia-stimulated H9c2 cells, CBIs showed far greater potency regarding the protection of cardiac myocyte injury than the individual ingredients in QSYQ, exhibiting obvious synergetic effects. Conclusions An integrated evidence-based targeting strategy was successfully established and validated to determine CBIs from QSYQ with excellent efficiency. Importantly, the holistic property of QSYQ was retained in the CBIs. Hence, this study may shed new light on how to rapidly reveal combinatorial bioactive ingredients from complex prescriptions and will be greatly helpful in the establishment of an appropriate approach to quality control for herbal medicines. [ABSTRACT FROM AUTHOR]

As a strategy to prevent the well-known immunosuppressant effects of cyclophosphamide (Cyp), the immunomodulatory effects of the polysaccharide extract of the fruit of Schisandra chinensis (Turcz.) Baill. were investigated in the present study. The crude Schisandra polysaccharide (SCP) was obtained by water extraction and alcohol precipitation methods. The total carbohydrate, uronic acid and protein contents were determined using the phenol-sulfuric acid, m-hydroxydiphenyl and Bradford method, respectively. The monosaccharide composition of SCP was determined by high-performance liquid chromatography. ICR mice were randomly divided into control, model, low-dose SCP (0.4 mg/10 g), medium-dose SCP (0.8 mg/10 g) and high-dose SCP (1.6 mg/10 g) groups. The mice in the SCP groups were intragastrically administered SCP once a day for 21 days and those from the control and model groups were administered the same volume of distilled water. Subsequently, the mice in the model and SCP groups were intraperitoneally injected with Cyp (20 mg/kg) once a day for 5 days. The mouse leukocyte count in the peripheral blood as well as thymus and spleen indexes were determined, and the phagocytic function of macrophages was estimated using a carbon clearance test. The thymus and spleen were histomorphologically observed. The levels of tumor necrosis factor-α and interferon-γ were measured by ELISA. Furthermore, antibody formation and spleen lymphocyte proliferation were measured by the serum hemolysin and the MTT method, respectively. The apoptotic rate of splenic lymphocytes was determined by flow cytometric analysis. The results indicated that SCP prevents Cyp-induced impairment of the cellular, humoral and non-specific immunity, and may be an auxiliary immune enhancer for the prevention of immune hypofunction. [ABSTRACT FROM AUTHOR]

New materials that can effectively capture, separate, and store CO 2 play a key role in suppressing the CO 2 concentration in the atmosphere and alleviating the greenhouse effect. Herein, we report a study of the adsorption of gaseous CO 2 , N 2 , CH 4 , and H 2 on a 2D MgSiP 2 monolayer. The results demonstrate that MgSiP 2 monolayer is able to selectively capture CO 2 from CO 2 /H 2 gas mixture. However, CO 2 cannot be effectively captured from a mixture of CO 2 , N 2 , and CH 4. Further research shows that the MgSiP 2 monolayer can capture up to eight CO 2 molecules with a maximum capture capacity of 20.42 wt%, indicating its good CO 2 storage capacity. Moreover, compared with other studies, the 2D MgSiP 2 surface that is not modified can release CO 2 at relatively high temperatures. This work focuses on providing important information about a multifunctional 2D material, which is an indispensable support for the practical application of the 2D MgSiP 2 structure. • 2D MgSiP 2 is able to capture and separate CO 2 from CO 2 /H 2 gas mixture. • 2D MgSiP 2 can store CO 2 stably with a maximum capture capacity of 20.42 wt%. • Pristine MgSiP 2 monolayer can release CO 2 at a relatively high temperature. [ABSTRACT FROM AUTHOR]

By selecting a bisphosphonic ligand H4L (H4L = 4-F-C6H4CH2N(CH2PO3H2)2) and a coligand oxalate (H2C2O4), three isostructural lanthanide metal–organic frameworks (Ln-MOFs) with a 2D layer structure, [Ln(H3L)(C2O4)]·2H2O (Ln = Eu (1), Gd (2), or Tb (3)), were hydrothermally prepared. By tuning the molar ratio of Eu3+, Gd3+, and Tb3+ in the above reactions, six bimetallic or trimetallic doped Ln-MOFs (EuxTb1−x (x = 0.02 (4), 0.04 (5), and 0.06 (6)), Gd0.94Eu0.06 (7), Gd0.96Tb0.04 (8) and Gd0.95Tb0.03Eu0.02 (9)) were obtained. The powder X-ray diffraction (PXRD) patterns of doped Ln-MOFs 4–9 show that they are isomorphous with 1–3. The bimetallic doped Ln-MOFs show a gradual variation of luminous colors between yellow-green, yellow, orange, pink, and light blue. Meanwhile, the trimetallic doped Gd0.95Tb0.03Eu0.02 Ln-MOF (9) displays near white-light emission with a quantum yield of 11.39%. Interestingly, the luminous inks of 1–9 are invisible and color tunable, which makes it possible to promote their anti-counterfeiting applications. Additionally, 3 displays good thermal, water, and pH stabilities, which provides the feasibility for its sensing application. The luminescence sensing experiments show that 3 can serve as a highly selective, reusable, and ratiometric luminescent sensor of sulfamethazine (SMZ). Moreover, 3 shows an excellent SMZ detection performance in real samples, such as mariculture water and real urine. Owing to the visible variation of the response signal under a UV lamp, portable SMZ test paper was prepared. [ABSTRACT FROM AUTHOR]

Ethnopharmacological relevance Danshen Injection (DSI) is a traditional Chinese medicine extracted from Danshen, prepared from the dried root and rhizome of Salvia miltiorrhiza Bunge . Danshen is an ancient antipyretic traditional Chinese medicine which is mostly used to improve blood circulation and dispel blood stasis. Danshen decoction or liquor-fried Danshen (with grain-based liquor) which is cool in nature is traditionally used to ‘cool the blood’ and reduce the swelling of sores and abscesses. Aim of study The present study aimed to examine the effect and mechanism of DSI in LAD induced heart injury. Materials and methods One day after LAD surgery, adult male Sprague-Dawley rats were randomized to 3 groups: MI group; DSI group (1.5 ml/kg/d, intramuscular); and Valsartan group (10 mg/kg/d, intragastric). Echocardiography and hemodynamic measurements (Pressure-Volume loop) were performed to evaluate cardiac function. Pathological methods (Masson, and Sirus red staining) were used to check myocardial fibrosis. Western blotting assay was used to detect the protein expression of MMP-2. RT-PCR was used to detect the gene expression of MMP-9, MPO, iNOS, Bcl-2 and Bax. Results DSI administration to LAD rats resulted in improved cardiac functions, hemodynamic parameters and normalized ventricular mass. Furthermore, DSI-treated group demonstrated potential regulation of myocardial collagen I and III deposition associated with MMP-2 expression. Also, DSI administration decreased gene expression of iNOS, MPO and MMP-9, and increased Bcl-2/Bax ratio. Conclusion Myocardial fibrosis, cardiac hypertrophy, hemodynamic deterioration as well as systolic and diastolic dysfunctions which characterize a failing hearts were significantly prevented by DSI. Our study may provide future directions to focus on the anti-hypertrophic mechanisms of DSI and pathological roles played by MMP-2 in myocardial hypertrophy. Meanwhile, DSI also performed the effect of anti-inflammation by the way of decreasing iNOS and MPO. The way Danshen Injection increasing Bcl-2/Bax presented the possibility that it may has the effect of inhibiting cell death. [ABSTRACT FROM AUTHOR]

• Total, sn -2 FA and TAGs composition of preterm and term formulas were analyzed. • Preterm formula contained significantly higher C8:0 and C10:0. • No significant differences of DHA existed. • Preterm formula contained much lower C16:0 and C18:0 at sn -2 of TAG. • High amounts of Ca-Ca-Cy and Ca-Ca-Ca existed in preterm formula. Preterm infants with physiological immaturity require higher lipid provision than term infants. This study compared the lipid composition, including total, sn -2 fatty acid, and triacylglycerol (TAG) compositions in 14 preterm formulas and 25 term formulas in the Chinese market, in 2020–2021. Preterm formula had higher medium-chain fatty acid (MCFA) and comparable C22:6n-3 (DHA) contents than term formula. Notably, significantly lower C16:0 and C18:0 (p < 0.001) were distributed on the sn -2 position in preterm formula. Two hundred and thirteen kinds of TAG molecular species were identified using UPLC-Q-TOF-MS. In preterm formula, significantly higher Ca-Ca-Cy and Ca-Ca-Ca (p < 0.001) existed. These clear distinctions showed the challenge of the progress in preterm formula, such as DHA status, MCFA pattern, and TAG esterified with palmitic acid on the sn -2 position. [ABSTRACT FROM AUTHOR]

Tim-3 is involved in the physiopathology of inflammatory bowel disease (IBD), but the underlying mechanism is unknown. Here, we demonstrated that, in mouse with DSS colitis, Tim-3 inhibited the polarization of pathogenic pro-inflammatory M1 macrophages, while Tim-3 downregulation or blockade resulted in an increased M1 response. Adoptive transfer of Tim-3-silenced macrophages worsened DSS colitis and enhanced inflammation, while Tim-3 overexpression attenuated DSS colitis by decreasing the M1 macrophage response. Co-culture of Tim-3-overexpressing macrophages with intestinal lymphocytes decreased the pro-inflammatory response. Tim-3 shaped intestinal macrophage polarization may be TLR-4 dependent since Tim-3 blockade failed to exacerbate colitis or increase M1 macrophage response in the TLR-4 KO model. Finally, Tim-3 signaling inhibited phosphorylation of IRF3, a TLR-4 downstream transcriptional factor regulating macrophage polarization. A better understanding of this pathway may shed new light on colitis pathogenesis and result in a new therapeutic strategy. [ABSTRACT FROM AUTHOR]

We compare the Hilbert series approach with explicit constructions of higher-order Lagrangians for the O(N) nonlinear sigma model. We use the Hilbert series to find the number and type of operators up to mass dimension 16, for spacetime dimension D up to 12 and N up to 12, and further classify the operators into spacetime parity and parity of the internal symmetry group O(N). The explicit construction of operators is done up to mass dimension 12 for both parities even and dimension 10 for the other three cases. The results of the two methods are in full agreement. This provides evidence for the Hilbert series conjecture regarding co-closed but not co-exact k-forms, which takes into account the integration-by-parts relations. [ABSTRACT FROM AUTHOR]

[Display omitted] • Low temperature plasma was adopt in the fabrication of nano Ni/Al 2 O 3 -P Catalysts. • The new approach improves the Ni dispersion and suppresses the formation of spinel. • The formation of the Ni-Al 2 O 3 interfaces was controlled by adjusting the Ni loading. • Low temperature performance of CO 2 methanation is improved significantly. In this work, a novel Ni/Al 2 O 3 -P catalyst for CO 2 methanation was prepared via an oxygen plasma decomposition of the Ni-MOF@Al 2 O 3 core–shell precursor. The obtained catalyst showed a higher Ni dispersion (26.5%) and contained less NiAl 2 O 4 spinel when compared with the Ni/Al 2 O 3 prepared by the traditional method. The Ni/Al 2 O 3 -P catalyst showed significantly enhanced efficiency toward CO 2 methanation as compared with those catalysts with a similar nickel loading but are prepared using the traditional method. For example, the space time yield of methane (STY CH4) of the Ni/Al 2 O 3 -P catalyst was as high as 21103.6 mg∙g Ni -1∙h−1 at 400 °C and GHSV as 12000 ml∙g−1∙h−1, which is 3.4 times higher than that of the reported catalyst (6190.5 mg∙g Ni -1∙h−1) with a similar nickel loading under similar reaction conditions. Moreover, Density Functional Theory (DFT) studies together with the CO 2 -TPD results revealed that both nickel surface and Ni-Al 2 O 3 interface could activate CO 2 , while the NiAl 2 O 4 surface could not. [ABSTRACT FROM AUTHOR]

High Adsorption energy between BC 6 NA and the substrates. [Display omitted] • Three types of B and N co-doped graphenes are studied as anchoring materials. • BC 6 NA exhibits excellent anchoring performance, which is superior to several similar doping systems. • BC 6 NA can improve electronic conductivity and reduce dissociation energy of the Sulfur cathode. Lithium-sulfur batteries (LSBs), which have six times the energy density of traditional lithium-ion batteries, are favorable candidates for the power system of next-generation electric vehicles, however, the sulfur cathode of lithium-sulfur batteries currently suffers from poor capacity retention and bad cycle performance. In this work, we study anchoring properties of B and N co-doped graphene by using density functional theory computations. Three doping configurations are considered and named as the adjacent (BC 6 NA), meta (BC 6 NM) and para (BC 6 NP) dopping, respectively. BC 6 NA has the best anchoring performance, as it has a strong absorption energy for the three clusters Li 2 S 4 (1.20 eV), Li 2 S 6 (1.51 eV) and Li 2 S 8 (1.81 eV), while both BC 6 NM and BC 6 NP have a relatively worse anchoring performance due to their weak physical adsorption, especially for the Li 2 S 4 cluster. Moreover, after adsorption the conductivity of the BC 6 NA is enhanced and the dissociation energy of the cluster is reduced, which further improve the performance of LSBs. This indicates that monolayer BC 6 NA is a promising sulfur host material for LSBs with a good anchoring performance. [ABSTRACT FROM AUTHOR]

Binding affinity prediction largely determines the discovery efficiency of lead compounds in drug discovery. Recently, machine learning (ML)-based approaches have attracted much attention in hopes of enhancing the predictive performance of traditional physics-based approaches. In this study, we evaluated the impact of structural dynamic information on the binding affinity prediction by comparing the models trained on different dimensional descriptors, using three targets (i.e. JAK1, TAF1-BD2 and DDR1) and their corresponding ligands as the examples. Here, 2D descriptors are traditional ECFP4 fingerprints, 3D descriptors are the energy terms of the Smina and NNscore scoring functions and 4D descriptors contain the structural dynamic information derived from the trajectories based on molecular dynamics (MD) simulations. We systematically investigate the MD-refined binding affinity prediction performance of three classical ML algorithms (i.e. RF, SVR and XGB) as well as two common virtual screening methods, namely Glide docking and MM/PBSA. The outcomes of the ML models built using various dimensional descriptors and their combinations reveal that the MD refinement with the optimized protocol can improve the predictive performance on the TAF1-BD2 target with considerable structural flexibility, but not for the less flexible JAK1 and DDR1 targets, when taking docking poses as the initial structure instead of the crystal structures. The results highlight the importance of the initial structures to the final performance of the model through conformational analysis on the three targets with different flexibility. [ABSTRACT FROM AUTHOR]

Sleep stage-specific intervention is widely used to elucidate the functions of sleep and their underlying mechanisms. For this intervention, it is imperative to accurately classify rapid-eye-movement (REM) sleep. However, the proof of fully automatic real-time REM sleep classification in vivo has not been obtained in mice. Here, we report the in vivo implementation of a system that classifies sleep stages in real-time from a single-channel electroencephalogram (EEG). It enabled REM sleep-specific intervention with 90 % sensitivity and 86 % precision without prior configuration to each mouse. We further derived systems capable of classification with higher frequency sampling and time resolution. This attach-and-go sleep staging system provides a fully automatic accurate and scalable tool for investigating the functions of sleep. • Real-time sleep-stage classification system is established for living mice. • It enables high-quality REM sleep classification for multiple mice. • A new AI model for 4-second resolution is established in silico. [ABSTRACT FROM AUTHOR]

Highlights: [•] Flowerlike C-doped BiOCl nanostructure were synthesized via a wet chemical method for the first time. [•] PAM plays the role of both as chelating and doping agents. [•] The microstructrue, morphology and photocatalytic activity are greatly dependent on the PAM content. [•] C-doped BiOCl nanostructure showed greatly enhanced photocatalytic performance. [ABSTRACT FROM AUTHOR]

Abstract: This research is aimed to develop a kind of poly(ethylene glycol) shell-sheddable magnetic nanomicelle as the carrier of doxorubicin (Dox) in order to enhance its cellular uptake ability, and achieve synchronous magnetic resonance imaging (MRI)-visible function. Firstly, the five-member rings in poly (l-succinimide) (PSI) were successively opened by the amino terminated disulfide-linked poly(ethylene glycol) monomethyl ether (mPEG-SS-NH2) and dopamine (DA) to produce the graft copolymer of mPEG-SS-NH-graft-PAsp-DA. And then, drug-loaded magnetic nanomicelles of mPEG-SS-NH-graft-PAsp-DA@Fe3O4.Dox were obtained by the Fe3O4 nanoparticle-induced self-assembly of mPEG-SS-NH-graft-PAsp-DA. These magnetic nanomicelles showed spherical shapes with average particle size of about 120nm measured by dynamic light scattering (DLS). Due to the detachment of PEG shell in the presence of dithiothreitol (DTT), the magnetic nanomicelles showed accelerated in vitro release of Dox, and enhanced cellular uptake ability. Compared with free Dox, the Dox-loaded magnetic nanomicelles showed essential decreased cytotoxicity against Bel-7402 cell line. If its high r 2 relaxation rate (221mM−1 s−1) and good negative contrast effect for magnetic resonance imaging (MRI) were taken into account, mPEG-SS-NH-graft-PAsp-DA@Fe3O4.Dox could be used as MRI-detectable drug carrier of Dox with enhanced cellular uptake ability. [Copyright &y& Elsevier]