Molecular Dynamics Simulation of the Interaction within the Carboxymethyl Cellulose-Modified Montmorillonite Lamellae at Aggressive CuCl2 Concentrations.

To elucidate the degradation mechanism of the CMC-modified MMT composite at aggressive Cu2+ concentrations, large scale molecular dynamics simulation was conducted for CuCl2 concentrations ranging from 0 to 800 mM. Both CMC and MMT followed the Langmuir isotherm for Cu2+ adsorption, and the adsorption capacity of CMC (8.75 mmol/g) was much higher than that of MMT (0.83 mmol/g). Despite the CMC mass ratio being only 4.1%, it adsorbed up to 34.3% of the total adsorbed Cu2+. The Cu2+ attraction ability hierarchy of oxygen-containing functional groups in the CMC is as follows: carboxylic oxygens > alcoholic oxygens > carbinolic oxygens > bridging oxygens > glucose oxygens. Carboxyls were the most effective in chelating and complexing with Cu2+, and they could be intentionally added in artificially synthesized polymer-MMT composites for Cu2+ containment. Formation of the Cu2+ cation bridge between CMC and MMT at aggressive CuCl2 concentrations contributed to the transition of CMC density distribution from unimodality to bimodality and enhanced resistance of polymer elution. As the CuCl2 concentration increased, the stoichiometric ratio between the chelated Cu2+ and carboxylic oxygens increased from 1:2 to 1:1, suggesting the evolution of the Cu2+ chelation mechanism.

Monitoring the remediation of groundwater polluted by MSW landfill leachates by activated carbon and zeolite with spectral induced polarization technique.

The municipal solid waste (MSW) landfill in Hangzhou, China utilized zeolite and activated carbon (AC) as permeable reactive barrier (PRB) fill materials to remediate groundwater contaminated with MSW leachates containing ammonium, chemical oxygen demand (COD), and heavy metals. The spectral induced polarization (SIP) technique was chosen for monitoring the PRB because of its sensitivity to pore fluid chemistry and mineral-fluid interface composition. During the experiment, authentic groundwater collected from the landfill site was used to permeate two columns filled with zeolite and AC, and the SIP responses were measured at the inlet and outlet over a frequency range of 0.01-1000 Hz. The results showed that zeolite had a higher adsorption capacity for COD (7.08 mg/g) and ammonium (9.15 mg/g) compared to AC (COD: 2.75 mg/g, ammonium: 1.68 mg/g). Cation exchange was found to be the mechanism of ammonium adsorption for both zeolite and AC, while FTIR results indicated that π-complexation, π-π interaction, and electrostatic attraction were the main mechanisms of COD adsorption. The Cole-Cole model was used to fit the SIP responses and determine the relaxation time (τ) and normalized chargeability (mn). The calculated characteristic diameters of zeolite and AC based on the Schwarz equation and relaxation time (τ) matched the pore sizes observed from SEM and MIP, providing valuable information on contaminant distribution. The mn of zeolite was positively linear with adsorbed ammonium (R2 = 0.9074) and COD (R2 = 0.8877), while the mn of AC was negatively linear with adsorbed ammonium (R2 = 0.8192) and COD (R2 = 0.7916), suggesting that mn could serve as a surrogate for contaminant saturation. The laboratory-based real-time non-invasive SIP results showed good performance in monitoring saturation and provide a strong foundation for future field PRB monitoring.

Facile preparation of porphyrin-based porous organic polymers for specific enrichment and isolation of phosphopeptides and phosphorylated exosomes.

Exosomes, which can be used to investigate various disease processes, are novel disease markers that have been extensively studied in recent years. In this work, zirconium-rich porphyrin-based porous organic polymers (Imi-Pops-Zr) were synthesized by a facile and low-cost strategy for specific enrichment and isolation of phosphorylated peptides and exosomes. The proposed material demonstrates a low detection limit (0.5 fmol), a high selectivity (bovine serum albumin (BSA): ß-casein = 1000:1), and a loading capability of 100 mg/g for phosphopeptides. For complex practical samples, after enrichment with Imi-Pops-Zr, 4 characteristic phosphopeptides from human serum, 20 and 12 phosphopeptides from human saliva and defatted milk were detected, respectively. Besides, 74 phosphorylated peptides with 67 phosphorylation sites belonging to 61 phosphoproteins and 67 phosphorylated peptides with 63 phosphorylation sites belonging to 65 phosphoproteins were detected from the serum of normal controls and uremic patients, respectively. Biological processes, cellular components and molecular functions revealed that interleukin-6, tumor necrosis factor, high density lipoprotein and proteases binding may be associated with uremia. Furthermore, Imi-Pops-Zr was successfully used to enrich and isolate exosomes from human serum. The experimental results show that Imi-Pops-Zr has promising application in the specific enrichment of phosphorylated peptides and exosomes in complex bio-samples.

Effects of extract solution from magnesium alloys supplemented with different compositions of rare earth elements on in vitro epithelial and osteoblast progenitor cells.

Background: Magnesium alloys (Mg-alloys) have gained significant attention in recent years as a potential bioactive material for clinical applications. The incorporation of rare earth elements (REEs) into Mg-alloys has been of particular interest due to their potential to improve both mechanical and biological properties. Although there are diverse results in terms of cytotoxicity and biological effects of REEs, investigating the physiological benefits of Mg-alloys supplemented with REEs will help in the transition from theoretical to practical applications. Methods: In this study, two culture systems were used to evaluate the effects of Mg-alloys containing gadolinium (Gd), dysprosium (Dy), and yttrium (Y): human umbilical vein endothelial cells (HUVEC) and mouse osteoblastic progenitor cells (MC3T3-E1). Different compositions of Mg-alloys were assessed, and the effects of the extract solution on cell proliferation, viability, and specific cell functions were analyzed. Results: Within the range of weight percentages tested, the Mg-REE alloys did not exhibit any significant negative impacts on either cell line. Interestingly, moderate compositions (Mg-1.5Gd-1.5Dy-0.825Y-0.5Zr and Mg-2Gd-2Dy-1.1Y-0.5Zr) demonstrated a tendency to enhance osteoblastic activity and promote the vascularization process in both HUVEC and MC3T3-E1 cell lines. Discussion: The results of this study provide valuable insights into the potential benefits of REE-supplemented Mg-alloys for clinical applications. The observed enhancement in osteoblastic activity and promotion of vascularization processes suggest that optimizing the compositions of REEs in Mg-alloys could lead to the development of novel, more effective bioactive materials. Further investigations are required to understand the underlying mechanisms and to refine the alloy compositions for improved biocompatibility and performance in clinical settings.

SLC12A5 as a novel potential biomarker of glioblastoma multiforme.

BACKGROUND: Glioblastoma multiforme (GBM) is the most prevalent and malignant intracranial tumor with significant features of dismal prognosis and limited therapeutic solutions. Consequently, the present studies are committed to exploring potential biomarkers through bioinformatics analysis, which may serve as valuable prognostic predictors or novel therapeutic targets and provide new insights into the pathogenesis of GBM. METHODS: We filtered overlapping differentially expressed genes (DEGs) based on expression profilings from three GBM microarray datasets (GSE116520, GSE4290 and GSE68848) and combined RNA sequencing data from The Cancer Genome Atlas and the Genotype-Tissue Expression databases. Hub genes were prioritized from DEGs after performing protein-protein interaction (PPI) network analysis and weighted gene co-expression network analysis (WGCNA). This was followed by survival analysis to identify potential biomarkers among hub genes. Ultimately, the distributions of gene expressions, genetic alterations, upstream regulatory mechanisms and enrichments of gene functions of the identified biomarkers were analysed on public databases. QRT-PCR, immunohistochemical staining and western blotting was also used to confirm the gene expression patterns in GBM and normal brain tissues. CCK-8 assay clarified the effects of the genes on GBM cells. RESULTS: A total of 322 common DEGs were determined and nine genes were subsequently considered as hub genes by the combination of PPI network analysis and WGCNA. Only SLC12A5 had prognostic significance, which was deficient in GBM whereas especially enriched in normal neural tissues. SLC12A5 overexpression would inhibit cell proliferation of U251MG. Genetic alterations of SLC12A5 were rarely seen in GBM patients, and there was no apparent association existed between SLC12A5 expression and DNA methylation. SLC12A5 was prominently involved in ion transport, synapse and neurotransmitter. CONCLUSION: SLC12A5 shows promise to function as a novel effective biomarker for GBM and deserves further systematic research.

Setting Times of Early-Age Mortars Determined from Evolution Curves of Poisson's Ratio.

Setting times, as the early-age properties of cement-based materials, are important properties to ensure the quality and long-term performance of engineering structures. To determine the initial and final setting times of cementitious materials, the compressive wave velocity and shear wave velocity of six early-age mortar samples were monitored. Their time evolution curves of Young's modulus, shear modulus, bulk modulus, and Poisson's ratio were then calculated and analyzed. The signature times of the derivatives of the Poisson's ratio evolution curves correlate well with the initial and final setting times, and the remarkably high coefficient of determination values relative to the data from this study are higher than those presented in the current literature. The proposed derivative method on the Poisson's ratio evolution curve is as good as the derivative methods from vs. evolution curves used by prior studies for the estimation of both the initial and final setting times of the early-age properties of cement-based materials. The formation and subsequent disappearance of ettringite of low Poisson's ratio were postulated to cause the initial dip in the Poisson's ratio evolution curves.

Anlotinib combined with temozolomide suppresses glioblastoma growth via mediation of JAK2/STAT3 signaling pathway.

PURPOSE: Anlotinib protects against carcinogenesis through the induction of autophagy and apoptosis. The current study evaluated the role and molecular mechanisms of anlotinib in glioblastoma, and the effects of anlotinib in combination with temozolomide (TMZ). METHODS: Cell Counting Kit-8 and colony-forming assays were used to evaluate cell viability. Cell migration and invasion were assessed by wound-healing, Transwell migration, and Matrigel invasion assays. Cellular apoptosis and cell cycle analysis were determined by flow cytometry. Angiogenesis was assessed using human umbilical vein endothelial cells (HUVECs). Vascular endothelial growth factor A (VEGFA) was measured by enzyme-linked immunosorbent assay. Protein expression was determined by western blotting or immunofluorescence staining. The in vivo anti-glioblastoma effect was assessed with live imaging of tumor xenografts in nude mice. RESULTS: Anlotinib restricted the proliferation, migration, and invasion of glioblastoma cells in a dose-dependent manner. Tumor supernatant from glioblastoma cells treated with anlotinib inhibited angiogenesis in HUVECs. Anlotinib induced autophagy in glioblastoma cells by increasing Beclin-1 and microtubule-associated protein 1 light chain 3B (LC3B) levels. Mechanistically, anlotinib inhibited the Janus kinase 2 (JAK2)/signal transducer and activator of transcription 3 (STAT3)/VEGFA signaling pathway. STAT3 inhibition by S3I-201 decreased VEGFA and suppressed cellular proliferation and movement. TMZ enhanced the anti-glioblastoma ability of anlotinib. Finally, anlotinib inhibited tumor growth and JAK2/STAT3/VEGFA signaling in xenografts. CONCLUSION: Anlotinib exerts anti-glioblastoma activity possibly through the JAK2/STAT3/VEGFA signaling pathway. TMZ potentiated the anti-glioblastoma effect of anlotinib via the same signaling pathway, indicating the potential application of anlotinib as a treatment option for glioblastoma.

Phosphatidylcholine-mediated regulation of growth kinetics for colloidal synthesis of cesium tin halide nanocrystals.

Cesium tin halide (CsSnX3, where X is halogen) perovskite nanocrystals (NCs) are one of the most representative alternatives to their lead-based cousins. However, a fundamental understanding of how to regulate the growth kinetics of colloidal CsSnX3 NCs is still lacking and, specifically, the role of surfactants in affecting their growth kinetics remains incompletely understood. Here we report a general approach for colloidal synthesis of CsSnX3 perovskite NCs through a judicious combination of capping agents. We demonstrate that introducing a small amount of zwitterionic phosphatidylcholine in the reaction is of vital importance for regulating the growth kinetics of CsSnX3 NCs, which otherwise merely leads to the formation of large-sized powders. Based on a range of experimental characterization, we propose that the formation of intermediate complexes between zwitterionic phosphatidylcholine and the precursors and the steric hindrance effect of branched fatty acid side-chains of phosphatidylcholine can regulate the growth kinetics of CsSnX3, which enables us to obtain CsSnX3 NCs with emission quantum yields among the highest values ever reported. Our finding of using zwitterionic capping agents to regulate the growth kinetics may inspire more research on the synthesis of high-quality tin-based perovskite NCs that could speed up their practical applications in optoelectronic devices.

LncRNA NEAT1 Enhances Glioma Progression via Regulating the miR-128-3p/ITGA5 Axis.

Accumulating evidences indicate that long non-coding RNA nuclear paraspeckle assembly transcript 1 (NEAT1) promotes the progression of glioma. In this study, we postulated that NEAT1 may act as a miR-128-3p sponge. Relative levels of NEAT1 and miR-128-3p expression in human glioma samples and GBM cells were detected using quantitative real-time PCR. By means of CCK-8 assays, transwell assays, and flow cytometric analysis, the biological functions of miR-128-3p and NEAT1 were investigated in U87MG and U251MG human GBM cell lines with stable miR-128-3p and NEAT1 knockdown or overexpression. The luciferase reports, RNA pull-down assay, and RNA immunoprecipitation assay were conducted to determine the relevance of NEAT1 and miR-128-3p in glioma. As a result, high expression of NEAT1 and lack of miR-128-3p were observed in glioma specimens and cells. By binding to anti-oncogene miR-128-3p in the nucleus, NEAT1 enhanced tumorigenesis and glioma development. Further experiments suggested that ITGA5 expression was increased in glioma tissues and was found to be connected with miR-128-3p. Additionally, NEAT1 facilitated ITGA5 expression via competitively binding to miR-128-3p. For this reason, ITGA5 would not be decomposed by miR-128-3p and could activate FAK signaling pathway, thereby promoting cell growth. Collectively, these results indicated that the NEAT1/miR-128-3p/ITGA5 axis was involved in glioma initiation and progression, and might offer a potential novel strategy for treatment of glioma.

Theory-Guided Synthesis of Highly Luminescent Colloidal Cesium Tin Halide Perovskite Nanocrystals.

The synthesis of highly luminescent colloidal CsSnX3 (X = halogen) perovskite nanocrystals (NCs) remains a long-standing challenge due to the lack of a fundamental understanding of how to rationally suppress the formation of structural defects that significantly influence the radiative carrier recombination processes. Here, we develop a theory-guided, general synthetic concept for highly luminescent CsSnX3 NCs. Guided by density functional theory calculations and molecular dynamics simulations, we predict that, although there is an opposing trend in the chemical potential-dependent formation energies of various defects, highly luminescent CsSnI3 NCs with narrow emission could be obtained through decreasing the density of tin vacancies. We then develop a colloidal synthesis strategy that allows for rational fine-tuning of the reactant ratio in a wide range but still leads to the formation of CsSnI3 NCs. By judiciously adopting a tin-rich reaction condition, we obtain narrow-band-emissive CsSnI3 NCs with a record emission quantum yield of 18.4%, which is over 50 times larger than those previously reported. Systematic surface-state characterizations reveal that these NCs possess a Cs/I-lean surface and are capped with a low density of organic ligands, making them an excellent candidate for optoelectronic devices without any postsynthesis ligand management. We showcase the generalizability of our concept by further demonstrating the synthesis of highly luminescent CsSnI2.5Br0.5 and CsSnI2.25Br0.75 NCs. Our findings not only highlight the value of computation in guiding the synthesis of high-quality colloidal perovskite NCs but also could stimulate intense efforts on tin-based perovskite NCs and accelerate their potential applications in a range of high-performance optoelectronic devices.

Antithermal Quenching of Luminescence in Zero-Dimensional Hybrid Metal Halide Solids.

Zero-dimensional (0D) hybrid metal halides have emerged as a new generation of luminescent phosphors owing to their high radiative recombination rates, which, akin to their three-dimensional cousins, commonly demonstrate thermal quenching of luminescence. Here, we report on the finding of antithermal quenching of luminescence in 0D hybrid metal halides. Using (C9NH20)2SnBr4 single crystals as an example system, we show that 0D metal halides can demonstrate antithermal quenching of luminescence. A combination of experimental characterizations and first-principles calculations suggests that antithermal quenching of luminescence is associated with trap states introduced by structural defects in (C9NH20)2SnBr4. Importantly, we find that antithermal quenching of luminescence is not only limited to (C9NH20)2SnBr4 but also exists in other 0D metal halides. Our work highlights the important role of defects in impacting photophysical properties of hybrid metal halides and may stimulate new efforts to explore metal halides exhibiting antithermal quenching of luminescence at higher temperatures.

[Performance of Polymer-based Titanium and Zirconium Oxides Composite Adsorbent for Simultaneous Removal of Phosphorus and Fluorine from Water].

A novel composite adsorbent (Ti-Zr-D201) for simultaneous removal of phosphate and fluoride from water was prepared by loading nanosized titanium and zirconium oxides on the anion exchange resin named D201. Combining with the characterization of the adsorbent, adsorption isotherm experiments, effect of solution pH experiments, competitive tests, kinetic experiments and fixed bed column adsorption experiments were performed to explore the adsorption performance and mechanism. The maximum adsorption capacity of Ti-Zr-D201 for phosphorus and fluorine was 34.9mg·g-1 and 35.1mg·g-1 respectively, when the pH value was 5.8 and the temperature was 308K. Adsorption behavior was spontaneous, and higher temperature was favorable for phosphorus and fluoride adsorption. The effect of pH on the adsorption of fluoride was more significant compared with the adsorption of phosphorus. SO42-, NO3- and Cl- were selected as the competitive ions for competition experiments, and the results indicated that Ti-Zr-D201 exhibited favorable sorption selectivity for phosphorus and fluoride compared with the host material D201. The fitting results of the internal diffusion model showed that there were two different adsorption stages before the adsorption equilibrium of Ti-Zr-D201. Column adsorption experiments showed that Ti-Zr-D201 had a stable structure, excellent dynamic adsorption performance, and could be recycled, which showed the potential of practical application.

Analysis of synovial fluid in knee joint of osteoarthritis:5 proteome patterns of joint inflammation based on matrix-assisted laser desorption/ionization time-of-flight mass spectrometry.

PURPOSE: The purpose of this study was to use matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF-MS) in osteoarthritis research. Our aim was to find differentially expressed disease-related and condition-specific peptide in synovial fluid in the knee joint of patients suffering from osteoarthritis (OA), and to develop and validate the peptide classification model for OA diagnosis. METHODS: Based on the American College of Rheumatology criteria, 30 OA cases and ten healthy donors were enrolled and underwent analysis. Magnetic beads-based weak cation exchange chromatography (MB-WCX) was performed for sample processing, and matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF-MS) was conducted for peptide profile. ClinProt software 2.2 was used for data analysis and a genetic algorithm was created for class prediction. RESULTS: Two peptide peaks were found which may be characterised as the potential diagnostic markers for OA. Two other significantly different peptide peaks were found in OA patients at a medium stage compared to the early and late stages. A genetic algorithm (GA) was used to establish differential diagnosis models of OA. As a result, the algorithm models marked 100% of OA, and of 97.92% of medium-stage OA. CONCLUSION: This study demonstrated that use of proteomics methods to identify potential biomarkers of OA is possible, and the identified potential biomarkers may be potential markers for diagnosis and monitoring the progression of OA.

[Breeding and identification of estrogen receptor beta gene knock-out mice].

OBJECTIVE: To breed estrogen receptor beta (ERbeta) gene knock-out female mice for studying postmenopausal osteoporotic fracture. METHODS: Three pairs of ERbeta gene knock-out mice were bred for 3 months, and 14 2-month-old female wild-type C57BL/6J mice with the same genetic background were paired at the ratio of 2:1 and mated with the male ERbeta gene knock-out homozygote mice. After further breeding to obtain sufficient number of mice, the genome DNA was extracted from the tail of the mice for genotyping by PCR. Ten 4-month-old female filial mice with ERbeta gene knock-out and 10 wild-type female mice were randomly selected and sacrificed, and the right proximal tibiae were removed and subjected to micro CT for measuring the parameters of trabecular bone histomorphometry. RESULTS: A total of 340 filial generation mice were reproduced in 2 months and genotypic identification revealed a proportion of ERbeta+ or + mice of 23.5%, ERbeta+ or - mice of 48.27 percent; and homozygous mutant (ERbeta- or -) mice of 28.3% (in which 54 were female). The MicroCT data revealed that the micro-architecture of the proximal tibiae was significantly different between ERbeta gene knock-out mice selected from the filial generation and wild type mice (P<0.05). CONCLUSION: It is feasible to breed ERbeta knock-out female mice by introducing female wild-type mice to pair and mate with ERbeta knock-out homozygote male mice. This approach allows breeding of sufficient number of female ERbeta knock-out mice as the animal models for studying the role of ERbeta.