Adaptive Force Field Parameter Optimization for Expanding Reaction Simulations within Wide-Ranged Temperature.

Large-scale and long-term simulation of chemical reactions are key research topics in computational chemistry. However, there are still difficulties in simulating high-temperature reactions, such as polymer thermal decomposition. Herein, we introduce an adaptive potential parameter optimization framework designed to automatically fine-tune parameters, and the application of it to optimize ReaxFF parameters enhances the accuracy of chemical reaction simulations conducted at experimental temperatures. To achieve this, we leverage the power of Random Forests and interpretable machine learning techniques that enable the identification and selection of parameters that exert a substantial influence on the target attribute. By training deep neural network (NN) models, we established optimized parameter associations with reference properties. We train deep neural network (NN) models to establish the relationship between the optimized parameters and reference properties. We employ a Genetic Algorithm (GA) to utilize the surrogate NN model and the quantum mechanical targets to speed up the search for the optimal parameters. Our simulation results of resin pyrolysis show that the adaptive optimized ReaxFF can predict the peak temperature more accurately and obtain reasonable product composition under conditions that more closely resemble experimental scenarios. This work facilitates advances in force field parameter optimization for more accurate and universal reaction simulations.

Ultrahigh-strength silicone aerogels reinforced by an armor-like epoxy framework via a temperature-controlled sequential reaction strategy.

Aerogels with low density and high porosity are extremely attractive for high-performance insulation, but their brittleness, complicated fabrication, and poor mechanical properties greatly limit their practical applications. Herein, we report an ultrahigh-strength silicone aerogel with an armor-like epoxy framework via a temperature-controlled sequential reaction strategy. The key to this synthesis is forming a Si-O-Si framework via the polycondensation of silanes at 100 °C, followed by in-situ armoring an epoxy framework via an intermolecular cyclization at an elevated temperature of 150 °C. Owing to the enhanced framework, the resulting aerogel could withstand capillary tension in the drying process, enabling it to be dried at ambient pressure without shrinkage. The obtained aerogel possesses a tunable density of 0.17-0.45 g/cm3 and ultrahigh-strength with compressive modulus up to 37.8-244.3 MPa, which surpasses other polymer-reinforced silicone aerogels by a factor of five in mechanical properties. It also demonstrates outstanding thermal insulation, with an extremely low thermal conductivity from 0.025 to 0.051 W m-1 K-1 at room temperature, and maintains thermal characteristics across a temperature range of -20 to 300 °C. Furthermore, the aerogel composites prepared by the reinforcement of low-density fiber mats have tunable densities of 0.36-0.87 g/cm3, much enhanced tensile strengths of 15.9-72.3 MPa, and low thermal conductivities at room temperature of 0.042-0.078 W m-1 K-1. This study presents a cost-effective method for enhancing the production of silicone aerogel materials, offering considerable opportunities for their application in insulation, energy transport, and the aerospace sector.

Dynamic defects boost in-situ H2O2 piezocatalysis for water cleanup.

Creating efficient catalysts for simultaneous H2O2 generation and pollutant degradation is vital. Piezocatalytic H2O2 synthesis offers a promising alternative to traditional methods but faces challenges like sacrificial reagents, harsh conditions, and low activity. In this study, we introduce a cobalt-loaded ZnO (CZO) piezocatalyst that efficiently generates H2O2 from H2O and O2 under ultrasonic (US) treatment in ambient aqueous conditions. The catalyst demonstrates exceptional performance with ~50.9% TOC removal of phenol and in situ generation of 1.3 mM H2O2, significantly outperforming pure ZnO. Notably, the CZO piezocatalyst maintains its H2O2 generation capability even after multiple cycles, showing continuous improvement (from 1.3 mM to 1.8 mM). This is attributed to the piezoelectric electrons promoting the generation of dynamic defects under US conditions, which in turn promotes the adsorption and activation of oxygen, thereby facilitating efficient H2O2 production, as confirmed by EPR spectrometry, XPS analysis, and DFT calculations. Moreover, the CZO piezocatalysts maintain outstanding performance in pollutant degradation and H2O2 production even after long periods of inactivity, and the deactivated catalyst due to metal ion dissolution could be rejuvenated by pH adjustment, offering a sustainable solution for wastewater purification.

Effective green treatment of sewage sludge from Fenton reactions: Utilizing MoS2 for sustainable resource recovery.

Effectively managing sewage sludge from Fenton reactions in an eco-friendly way is vital for Fenton technology's viability in pollution treatment. This study focuses on sewage sludge across various treatment stages, including generation, concentration, dehydration, and landfill, and employs chemical composite MoS2 to facilitate green resource utilization of all types of sludge. MoS2, with exposed Mo4+ and low-coordination sulfur, enhances iron cycling and creates an acidic microenvironment on the sludge surface. The MoS2-modified iron sludge exhibits outstanding (>95%) phenol and pollutant degradation in hydrogen peroxide and peroxymonosulfate-based Fenton systems, unlike unmodified sludge. This modified sludge maintains excellent Fenton activity in various water conditions and with multiple anions, allowing extended phenol degradation for over 14 d. Notably, the generated chemical oxygen demand (COD) in sludge modification process can be efficiently eliminated through the Fenton reaction, ensuring effluent COD compliance and enabling eco-friendly sewage sludge resource utilization.

Multimodal radiomics based on 18F-Prostate-specific membrane antigen-1007 PET/CT and multiparametric MRI for prostate cancer extracapsular extension prediction.

OBJECTIVES: To compare the performance of the multiparametric magnetic resonance imaging (mpMRI) radiomics and 18F-Prostate-specific membrane antigen (PSMA)-1007 PET/CT radiomics model in diagnosing extracapsular extension (EPE) in prostate cancer (PCa), and to evaluate the performance of a multimodal radiomics model combining mpMRI and PET/CT in predicting EPE. METHODS: We included 197 patients with PCa who underwent preoperative mpMRI and PET/CT before surgery. mpMRI and PET/CT images were segmented to delineate the regions of interest and extract radiomics features. PET/CT, mpMRI, and multimodal radiomics models were constructed based on maximum correlation, minimum redundancy, and logistic regression analyses. Model performance was evaluated using the area under the receiver operating characteristic curve (AUC) and indices derived from the confusion matrix. RESULTS: AUC values for the mpMRI, PET/CT, and multimodal radiomics models were 0.85 (95% CI, 0.78-0.90), 0.73 (0.64-0.80), and 0.83 (0.75-0.89), respectively, in the training cohort and 0.74 (0.61-0.85), 0.62 (0.48-0.74), and 0.77 (0.64-0.87), respectively, in the testing cohort. The net reclassification improvement demonstrated that the mpMRI radiomics model outperformed the PET/CT one in predicting EPE, with better clinical benefits. The multimodal radiomics model performed better than the single PET/CT radiomics model (P < .05). CONCLUSION: The mpMRI and 18F-PSMA-PET/CT combination enhanced the predictive power of EPE in patients with PCa. The multimodal radiomics model will become a reliable and robust tool to assist urologists and radiologists in making preoperative decisions. ADVANCES IN KNOWLEDGE: This study presents the first application of multimodal radiomics based on PET/CT and MRI for predicting EPE.

Enhanced Electron Delocalization within Coherent Nano-Heterocrystal Ensembles for Optimizing Polysulfide Conversion in High-Energy-Density Li-S Batteries.

Commercialization of high energy density Lithium-Sulfur (Li-S) batteries is impeded by challenges such as polysulfide shuttling, sluggish reaction kinetics, and limited Li+ transport. Herein, a jigsaw-inspired catalyst design strategy that involves in situ assembly of coherent nano-heterocrystal ensembles (CNEs) to stabilize high-activity crystal facets, enhance electron delocalization, and reduce associated energy barriers is proposed. On the catalyst surface, the stabilized high-activity facets induce polysulfide aggregation. Simultaneously, the surrounded surface facets with enhanced activity promote Li2S deposition and Li+ diffusion, synergistically facilitating continuous and efficient sulfur redox. Experimental and DFT computations results reveal that the dual-component hetero-facet design alters the coordination of Nb atoms, enabling the redistribution of 3D orbital electrons at the Nb center and promoting d-p hybridization with sulfur. The CNE, based on energy level gradient and lattice matching, endows maximum electron transfer to catalysts and establishes smooth pathways for ion diffusion. Encouragingly, the NbN-NbC-based pouch battery delivers a Weight energy density of 357 Wh kg-1, thereby demonstrating the practical application value of CNEs. This work unveils a novel paradigm for designing high-performance catalysts, which has the potential to shape future research on electrocatalysts for energy storage applications.

Tensile Failure Behaviors of Adhesively Bonded Structure Based on In Situ X-ray CT and FEA.

Adhesive bonding plays a pivotal role in structural connections, yet the bonding strength is notably affected by the presence of pore defects. However, the invisibility of interior pores severely poses a challenge to understanding their influence on tensile failure behaviors under loading. In this study, we present a pioneering investigation into the real-time micro-failure mechanisms of adhesively bonded structures using in situ X-ray micro-CT. Moreover, the high-precision finite element analysis (FEA) of stress distribution is realized by establishing the real adhesive layer model based on micro-CT slices. The findings unveil that pores induce stress concentration within the adhesive layer during the tensile process, with stress levels significantly contingent upon pore sizes rather than their specific shapes. Consequently, larger pores initiate and propagate cracks along their paths, ultimately culminating in the failure of adhesively bonded structures. These outcomes serve as a significant stride in elucidating how pore defects affect the bonding performance of adhesively bonded structures, offering invaluable insights into their mechanisms.

A systematic review and meta-analysis of chondroitinase ABC promotes functional recovery in rat models of spinal cord injury.

BACKGROUND: To comprehensively assess the neurologic recovery potential of chondroitinase ABC (ChABC) in rats after spinal cord injury (SCI). METHODS: The PubMed, Embase, ScienceDirect, Web of Science, and China National Knowledge Infrastructure databases were searched for animal experiments that evaluated the use of ChABC in the treatment of SCI up to November 2022. Studies reporting neurological function using the Basso, Beattie, and Bresnahan (BBB) scale, as well as assessments of cavity area, lesion area, and glial fibrillary acidic protein (GFAP) levels, were included in the analysis. RESULTS: A total of 46 studies were ultimately selected for inclusion. The results of the study showed that rats with SCI that received ChABC therapy exhibited a significant improvement in locomotor function after 7 days compared with controls (32 studies, weighted mean difference (WMD) = 0.58, [0.33, 0.83], p < 0.00001). Furthermore, the benefits of ChABC therapy were maintained for up to 28 days according to BBB scale. The lesion area was reduced by ChABC (5 studies, WMD = -20.94, [-28.42, -13.46], p < 0.00001). Meanwhile, GFAP levels were reduced in the ChABC treatment group (8 studies, WMD = -29.15, [-41.57, -16.72], p < 0.00001). Cavity area is not statistically significant. The subgroup analysis recommended that a single injection of 10 µL (8 studies, WMD = 2.82, [1.99, 3.65], p < 0.00001) or 20 U/mL (4 studies, WMD = 2.21, [0.73, 3.70], p = 0.003) had a better effect on improving the function. The funnel plot of the BBB scale was found to be essentially symmetrical, indicating a low risk of publication bias. CONCLUSIONS: This systematic review and meta-analysis has indicated that ChABC could improve functional recovery in rats after SCI.

[Clinical Study of Blinatumomab in the Treatment of Adult Relapsed/Refractory Ph-Negative Acute B-Lymphoblastic Leukemia].

OBJECTIVE: To investigate the efficacy and safety of CD19/CD3 bisecific monoclonalantibody (Blinatumomab) in the treatment of adult patients with relapsed / refractory Ph-negative acute B-lymphoblastic leukemia (R/R-B-ALL). METHODS: Ten adult R/R B-ALL patients were all treated with Blinatumomab. Each treatment cycle was administered for 28 days and stopped for 14 days. The dose was 9 µg/day for the first 7 days of cycle 1, and 28 µg/day for days 8-28 if there were no adverse reactions. From the second cycle onwards, the daily dose was 28 µg. The remission, survival time (EFS and OS) and adverse reactions were observed after treatment. RESULTS: Nine patients with curative effect could be evaluated. Four patients achieved CR after one course, and one patient achieved CR after two courses, the overall remission rate was 55.6%(5/9). The median EFS was 4 months (1-12 months), and the median OS was 6 months (2-44 months). Nine of the 10 patients had fever of different degrees. Serum levels of cytokines such as IL-6, IL-10, IL-17 and IFN-γ increased. Two patients resumed medication after 1 week of treatment interruption due to neurotoxicity and CRS, respectively. One patient was discontinued due to grade 3 CRS and died of tropical candidiaemia. CONCLUSION: Blinatumomab has a good response rate in the treatment of relapsed/refractory B-ALL patients, but the duration of remission is shorter. Drug-related adverse reactions are mainly CRS and neurotoxicity. Inflammatory factors IL-6, IL-10, IL-17 and IFN-γ can be used as indicators to monitor CRS. The bisspecificity MAbs provide an opportunity for subsequent allogeneic hematopoietic stem cell transplantation in R/R-B-ALL patients.

CXCL chemokines-mediated communication between macrophages and BMSCs on titanium surface promotes osteogenesis via the actin cytoskeleton pathway.

The refined functional cell subtypes in the immune microenvironment of specific titanium (Ti) surface and their collaborative role in promoting bone marrow mesenchymal stem cells (BMSCs) driven bone integration need to be comprehensively characterized. This study employed a simplified co-culture system to investigate the dynamic, temporal crosstalk between macrophages and BMSCs on the Ti surface. The M2-like sub-phenotype of macrophages, characterized by secretion of CXCL chemokines, emerges as a crucial mediator for promoting BMSC osteogenic differentiation and bone integration in the Ti surface microenvironment. Importantly, these two cells maintain their distinct functional phenotypes through a mutually regulatory interplay. The secretion of CXCL3, CXCL6, and CXCL14 by M2-like macrophages plays a pivotal role. The process activates CXCR2 and CCR1 receptors, triggering downstream regulatory effects on the actin cytoskeleton pathway within BMSCs, ultimately fostering osteogenic differentiation. Reciprocally, BMSCs secrete pleiotrophin (PTN), a key player in regulating macrophage differentiation. This secretion maintains the M2-like phenotype via the Sdc3 receptor-mediated cell adhesion molecules pathway. Our findings provide a novel insight into the intricate communication and mutual regulatory mechanisms operating between BMSCs and macrophages on the Ti surface, highlight specific molecular events governing cell-cell interactions in the osteointegration, inform the surface design of orthopedic implants, and advance our understanding of osteointegration.

A comprehensive and systematic review of the potential neuroprotective effect of quercetin in rat models of spinal cord injury.

CONTEXT: Spinal cord injury (SCI) is a potentially fatal neurological disease with severe complications and a high disability rate. An increasing number of animal experimental studies support the therapeutic effect of quercetin, which is a natural anti-inflammatory and antioxidant bioflavonoid. OBJECTIVE: This paper reviewed the therapeutic effect of quercetin on a rat SCI model and summarized the relevant mechanistic research. DATA SOURCES: PubMed, EMBASE, Web of Science, Science Direct, WanFang Data, SinoMed databases, the China National Knowledge Infrastructure, and the Vip Journal Integration Platform were searched from their inception to April 2023 for animal experiments applying quercetin to treat SCI. STUDY SELECTION: Based on the PICOS criteria, a total of 18 eligible studies were included, of which 14 were high quality. RESULTS: In this study, there was a gradual increase in effect based on the Basso, Beattie, and Bresnahan (BBB) score after three days (p < 0.0001). Furthermore, gender differences also appeared in the efficacy of quercetin; males performed better than females (p = 0.008). Quercetin was also associated with improved inclined plane test score (p = 0.008). In terms of biochemical indicators, meta-analysis showed that MDA (p < 0.0001) and MPO (p = 0.0002) were significantly reduced after quercetin administration compared with the control group, and SOD levels were increased (p = 0.004). Mechanistically, quercetin facilitates the inhibition of oxidative stress, inflammation, autophagy and apoptosis that occur after SCI. CONCLUSIONS: Generally, this systematic review suggests that quercetin has a neuroprotective effect on SCI.

Vanadium as Auxiliary for Fe-V Dual-Atom Electrocatalyst in Lithium-Sulfur Batteries: "3D in 2D" Morphology Inducer and Coordination Structure Regulator.

The undesirable shuttling behavior, the sluggish redox kinetics of liquid-solid transformation, and the large energy barrier for decomposition of Li2S have been the recognized problems impeding the practical application of lithium-sulfur batteries. Herein, inspired by the spectacular catalytic activity of the Fe/V center in bioenzyme for nitrogen/sulfur fixation, we design an integrated electrocatalyst comprising N-bridged Fe-V dual-atom active sites (Fe/V-N7) dispersed on ingenious "3D in 2D" carbon nanosheets (denoted as DAC), in which vanadium induces the laminar structure and regulates the coordination configuration of active centers simultaneously, realizing the redistribution of the 3d-orbital electrons of Fe centers. The high coupling/conjunction between Fe/V 3d electrons and S 2p electrons shows strong affinity and enhanced reactivity of DAC-Li2Sn (1 ≤ n ≤ 8) systems. Thus, DAC presents strengthened chemisorption ability toward polysulfides and significantly boosts bidirectional sulfur redox reaction kinetics, which have been evidenced theoretically and experimentally. Besides, the well-designed "3D in 2D" morphology of DAC enables uniform sulfur distribution, facilitated electron transfer, and abundant active sites exposure. Therefore, the assembled Li-S cells present outstanding cycling stability (637.3 mAh g-1 after 1000 cycles at 1 C) and high rate capability (711 mAh g-1 at 4 C) under high sulfur content (70 wt %).

[High-Throughput Sequencing Technology for Detection of Gene Mutations in Myeloid Malignancies and Its Clinical Prognostic Significance].

OBJECTIVE: To detect the gene mutations in patients with myeloid malignancies by high-throughput sequencing and explore the correlation between gene mutations and prognosis. METHODS: A retrospective analysis was performed on 56 patients with myeloid malignancies who were hospitalized in the department of hematology, Peking University International Hospital from January 2020 to May 2021. The genetic mutations of the patients were detected by next-generation sequencing technology, and the correlation between the genetic mutations and prognosis of myeloid malignancies was analyzed. RESULTS: In 56 patients, the number of mutated genes detected in a single patient is 0-9, with a median of 3. Sequencing results showed that the most common mutated genes were RUNX1(21.4%), TET2(17.9%), DNMT3A(17.9%), TP53(14.3%) and ASXL1(14.3%), among which the most common mutations occurred in the signaling pathway-related genes (23.3%) and the transcription factor genes (18.3%). 84% of the patients carried multiple mutated genes (≥2), and correlation analysis showed there were obvious co-occurring mutations between WT1 and FLT3, NPM1 and FLT3-ITD, and MYC and FLT3. TP53 mutation was more common in MDS patients.The overall survival time of patients with NRAS mutation was significantly shortened (P =0.049). The prognosis of patients with TP53 mutation was poor compared with those without TP53 mutation, but the difference wasn't statistically significant (P =0.08). CONCLUSION: The application of next-generation sequencing technology is of great significance in myeloid malignancies, which is helpful to better understand the pathogenesis of the disease, to judge the prognosis and to find possible therapeutic targets.

Uptake, accumulation and translocation of traditional and novel organophosphate esters by rice seedlings in the presence of micro(nano)-polystyrene plastics: Effects of concentration and size of particles.

Micro(nano)plastics (MNPs) and organophosphate esters (OPEs) are becoming ubiquitous as emerging pollutants. To data, the effects of MNPs on the uptake, accumulation and translocation of OPEs by rice plant are still unclear, especially for novel OPE species. In this study, the impacts of polystyrene MNPs of different sizes and concentrations on the uptake of eight OPEs (six traditional organophosphate triesters and two novel discovered aryl organophosphate triesters) by rice seedlings were investigated in hydroponic exposure experiments. The results showed that OPEs accumulated in a concentration-dependent manner in both the roots and shoots of rice seedlings. The impacts of MNPs on uptake by rice seedlings were concentration- and size-dependent by influencing the transpiration rate or activities of antioxidant enzymes. Especially, significant effects were usually found in exposure group of medium-size and high-concentration MNPs. MNPs had more obvious effects on OPE species with lower logKow in roots, whereas, more obvious effects on OPE species with higher logKow in shoots were observed. There was a significantly positive linear relationship between logTF and logKow (p < 0.001), and a significantly negative linear relationship between logRCF and logKow (p < 0.001), indicating that OPEs with higher hydrophobicity seemed to be more liable to be absorbed from solutions to roots, but difficult to further translocate to shoots. Without novel OPEs (bis-(2-ethylhexyl)-phenyl phosphate and tris(2,4-di-tert-butylphenyl)phosphate), better fits for a linear model for logKow and logRCF (or logTF) were exhibited, indicating differences between novel and traditional OPEs. This work highlights that the presence of MNPs could altered the characteristics of uptake, translocation and accumulation of OPEs in rice seedlings, and provides an important evidence for comprehensive control strategy of new pollutants.

Ultrafine Vacancy-Rich Nb2O5 Semiconductors Confined in Carbon Nanosheets Boost Dielectric Polarization for High-Attenuation Microwave Absorption.

The integration of nano-semiconductors into electromagnetic wave absorption materials is a highly desirable strategy for intensifying dielectric polarization loss; achieving high-attenuation microwave absorption and realizing in-depth comprehension of dielectric loss mechanisms remain challenges. Herein, ultrafine oxygen vacancy-rich Nb2O5 semiconductors are confined in carbon nanosheets (ov-Nb2O5/CNS) to boost dielectric polarization and achieve high attenuation. The polarization relaxation, electromagnetic response, and impedance matching of the ov-Nb2O5/CNS are significantly facilitated by the Nb2O5 semiconductors with rich oxygen vacancies, which consequently realizes an extremely high attenuation performance of - 80.8 dB (> 99.999999% wave absorption) at 2.76 mm. As a dielectric polarization center, abundant Nb2O5-carbon heterointerfaces can intensify interfacial polarization loss to strengthen dielectric polarization, and the presence of oxygen vacancies endows Nb2O5 semiconductors with abundant charge separation sites to reinforce electric dipole polarization. Moreover, the three-dimensional reconstruction of the absorber using microcomputer tomography technology provides insight into the intensification of the unique lamellar morphology regarding multiple reflection and scattering dissipation characteristics. Additionally, ov-Nb2O5/CNS demonstrates excellent application potential by curing into a microwave-absorbing, machinable, and heat-dissipating plate. This work provides insight into the dielectric polarization loss mechanisms of nano-semiconductor/carbon composites and inspires the design of high-performance microwave absorption materials.

Single-atom Mo-Co catalyst with low biotoxicity for sustainable degradation of high-ionization-potential organic pollutants.

Single-atom catalysts (SACs) are a promising area in environmental catalysis. We report on a bimetallic Co-Mo SAC that shows excellent performance in activating peroxymonosulfate (PMS) for sustainable degradation of organic pollutants with high ionization potential (IP > 8.5 eV). Density Functional Theory (DFT) calculations and experimental tests demonstrate that the Mo sites in Mo-Co SACs play a critical role in conducting electrons from organic pollutants to Co sites, leading to a 19.4-fold increase in the degradation rate of phenol compared to the CoCl2-PMS group. The bimetallic SACs exhibit excellent catalytic performance even under extreme conditions and show long-term activation in 10-d experiments, efficiently degrading 600 mg/L of phenol. Moreover, the catalyst has negligible toxicity toward MDA-MB-231, Hela, and MCF-7 cells, making it an environmentally friendly option for sustainable water treatment. Our findings have important implications for the design of efficient SACs for environmental remediation and other applications in biology and medicine.

Atomic Oxygen-Induced Surface Erosion Behavior and Mechanical Degradation of Polyether Ether Ketone via Reactive Molecular Dynamics Simulations.

Atomic oxygen (AO) collision is one of the most serious threats to polymeric materials exposed to the space environment, yet understanding the structural changes and degradation of materials caused by AO impact remains a tremendous issue. Herein, we systematically evaluate the erosion collision and mechanical degradation of polyether ether ketone (PEEK) resin under hypervelocity AO impact using reactive molecular dynamics simulations. The interaction process and local evolution mechanism between high-speed AO and PEEK are investigated for the first time, suggesting that AO will either be scattered or adsorbed by PEEK, which is strongly correlated with the main degraded species evolution including O2, OH, CO, and CO2. Different AO fluxes and AO incidence angle simulations indicate that high-energy AO collision on the surface transfers kinetic energy to PEEK's thermal energy, thus inducing mass loss and surface penetration mechanisms. Vertically impacted AO causes less erosion on the PEEK matrix, rather than obliquely. Furthermore, PEEK chains modified with functional side groups are comprehensively investigated by 200 AO impact and high strain rate (1010 s-1) tensile simulations, demonstrating that the spatial configuration and stable benzene functionality of phenyl side groups can significantly improve the AO resistance and mechanical properties of PEEK at 300 and 800 K. This work revealed useful insights into the interaction mechanisms between AO and PEEK at the atomic scale and may provide a protocol for screening and designing new polymers of high AO tolerance.

α-Mangostin Exhibits a Therapeutic Effect on Spinal Cystic Echinococcosis by Affecting Glutamine Metabolism.

Spinal cystic echinococcosis, a severely neglected, rare disease, is characterized by high morbidity, disability, and mortality in prevalent regions. Due to the high-risk nature of surgical treatment and the ineffectiveness of conventional drugs, there is an unmet need for novel safe and effective drugs for the treatment of this disease. In this study, we examined the therapeutic effects of α-mangostin for spinal cystic echinococcosis, and explored its potential pharmacological mechanism. The repurposed drug exhibited a potent in vitro protoscolicidal effect and significantly inhibited the evolution of larval encystation. Moreover, it demonstrated a remarkable anti-spinal cystic echinococcosis effect in gerbil models. Mechanistically, we found that α-mangostin intervention led to intracellular depolarization of mitochondrial membrane potential and reactive oxygen species generation. In addition, we observed elevated expression of autophagic proteins, aggregation of autophagic lysosomes, activated autophagic flux, and disrupted larval microstructure in protoscoleces. Further metabolite profiling showed that glutamine was imperative for autophagic activation and anti-echinococcal effects mediated by α-mangostin. These results suggest that α-mangostin is a potentially valuable therapeutic option against spinal cystic echinococcosis through its effect on glutamine metabolism.

RNAseq analysis of the drug jian-yan-ling (JYL) using both in vivo and in vitro models.

Ethnopharmacological relevance: Jian-yan-ling (JYL) is a drug used in traditional Chinese medicine (TCM) prescriptions for the treatment of tumors after radiotherapy and chemotherapy, to effectively alleviate leukocytopenia. However, the genetic mechanisms underlying the function of JYL remain unclear. Aim of the study: This study aimed to explore the RNA changes and potential biological processes related to the anti-aging or life-extending effects of JYL treatments. Materials and methods: In vivo treatments were performed using Canton-S Drosophila corresponding to three groups: control, low-concentration (low-conc.), and high-concentration (high-conc.) groups. The low-conc. And the high-conc. Groups were treated with 4 mg/mL JYL and 8 mg/mL JYL, respectively. Thirty Drosophila eggs were placed in each vial, and the third instar larvae and adults 7 and 21 days post-eclosion were collected for RNA sequencing, irrespective of the gender.In vitro treatments were conducted using humanized immune cell lines HL60 and Jurkat, which were divided into 3 groups: control (0 µg/mL JYL), low-concentration (40 µg/mL JYL), and high-concentration (80 µg/mL JYL). The cells were collected after 48 h of each JYL drug treatment. Both the Drosophila and cell samples were analyzed using RNA sequencing. Results: The in vivo experiments revealed 74 upregulated genes in the low-concentration group, and CG13078 was a commonly downregulated differential gene, which is involved in ascorbate iron reductase activity. Further analysis of the co-expression map identified the key genes: regulatory particle non-ATPase (RPN), regulatory particle triple-A ATPase (RPT), and tripeptidyl-peptidase II (TPP II). For the in vitro experiments, 19 co-differential genes were compared between different concentrations of the HL 60 cell line, of which three genes were upregulated: LOC107987457 (phostensin-like gene), HSPA1A (heat shock protein family A member 1 A), and H2AC19 (H2A clustered histone 19). In the HL 60 cell line, JYL activated proteasome-related functions. In the Jurkat cell line, there were no common differential genes despite the presence of a dosage-dependent trend. Conclusions: The RNA-seq results showed that the traditional Chinese medicine JYL has longevity and anti-aging effects, indicating that further investigation is required.