Computational Investigation Identified Potential Chemical Scaffolds for Heparanase as Anticancer Therapeutics

Heparanase (Hpse) is an endo-β-D-glucuronidase capable of cleaving heparan sulfate side chains. Its upregulated expression is implicated in tumor growth, metastasis and angiogenesis, thus making it an attractive target in cancer therapeutics. Currently, a few small molecule inhibitors have been reported to inhibit Hpse, with promising oral administration and pharmacokinetic (PK) properties. In the present study, a ligand-based pharmacophore model was generated from a dataset of well-known active small molecule Hpse inhibitors which were observed to display favorable PK properties. The compounds from the InterBioScreen database of natural (69,034) and synthetic (195,469) molecules were first filtered for their drug-likeness and the pharmacophore model was used to screen the drug-like database. The compounds acquired from screening were subjected to molecular docking with Heparanase, where two molecules used in pharmacophore generation were used as reference. From the docking analysis, 33 compounds displayed higher docking scores than the reference and favorable interactions with the catalytic residues. Complex interactions were further evaluated by molecular dynamics simulations to assess their stability over a period of 50 ns. Furthermore, the binding free energies of the 33 compounds revealed 2 natural and 2 synthetic compounds, with better binding affinities than reference molecules, and were, therefore, deemed as hits. The hit compounds presented from this in silico investigation could act as potent Heparanase inhibitors and further serve as lead scaffolds to develop compounds targeting Heparanase upregulation in cancer.     

Agro-Waste Generated Pd/CAP-Ash Catalyzed Ligand-Free Approach for Suzuki–Miyaura Coupling Reaction

Catalysis Letters - We converted agro-waste Custard Apple Peels (CAP) to ash via thermal treatment, on which Pd(OAc)2 was immobilized easily that produced a low-cost, highly efficient Pd/CAP-ash...     

Optimization of room-temperature TCR of polycrystalline La0.9-xSrxK0.1MnO3 ceramics by Sr adjustment

High-density La_0.9-xSr_xK_0.1MnO₃ ceramics (LSKMO, A-site = La, Sr and K, 0 ≤ x ≤ 0.25) are successfully fabricated by using facile sol-gel method. Electrical properties are performed by using combination of phenomenological percolation (PP) model, double exchange (DE) mechanism, and Jahn-Teller (JT) effect. Moreover, X-ray diffraction and scanning electron microscopy are employed to analyze the structure and morphology of LSKMO ceramics. Valence states and ionic stoichiometry are assessed by using X-ray photoemission spectrometry. Results reveal that Sr²⁺ ions, substituting La³⁺ ions, significantly influenced DE mechanism and JT effect. In addition, Sr-doping plays essential role in improving electrical properties of LSKMO ceramics. At optimal doping content of x = 0.09, peak temperature coefficient of resistance (TCR) of the resistivity is found to be 11.56% K^?1 at 297.15 K, which is optimal TCR for A-site K-occupied perovskite manganese oxides. These results confirm that polycrystalline LSKMO ceramics render high room-temperature TCR values due to Sr-doping.     

Self-healing capacity of Mullite-Yb2SiO5 environmental barrier coating material with embedded Ti2AlC MAX phase particles

Repetitive heating and cooling cycles inevitably cause crack damage of hot gas components of gas turbine engines, such as blades and vanes. In this study the self-healing capacity is investigated of mullite + ytterbium monosilicate (Yb₂SiO₅) as EBC material with Ti₂AlC MAX phase particles embedded as a crack-healing agent. The effect of Ti₂AlC in the EBC was compared with the self-healing ability of the mullite + Yb₂SiO₅ material. After introducing cracks by Vickers indentation on the surface of each sample, crack healing was realized by controlling the temperature and time during the post-heat-treatment process. For the mullite + Yb₂SiO₅ composite with Ti₂AlC particles, crack healing occurred at 1000 °C, while in the case of the mullite + Yb₂SiO₅ composite without Ti₂AlC, a sustained temperature of 1300 °C or higher was required. Compared with the healing of the mullite + Yb₂SiO₅ composite by the formation of a eutectic phase, the addition of Ti₂AlC promoted healing via the oxidation of Ti and Al. Notably, the surface formation of a ternary oxide of Ti–Yb–O was confirmed, which completely covered the damage area. Consequently, the addition of a Ti₂AlC MAX phase to the EBC composite resulted in a complete strength recovery, while the mullite + Yb₂SiO₅ composite without Ti₂AlC showed a strength recovery of about 80%. Furthermore, by analyzing the indentation load–displacement curve to indicate the role of Ti₂AlC, the addition of Ti₂AlC improved both the hardness and stiffness of the composite.     

催化剂级配技术在加氢改质装置上的工业应用

基于柴油产品质量升级的需求,中国石化大连石油化工研究院(FRIPP)开发了FHIDW加氢改质技术及配套FF-46加氢精制催化剂、FC-14B加氢改质催化剂和FDW-3临氢降凝催化剂.该技术及催化剂级配体系在格尔木炼油厂0.8 Mt·a-1加氢改质装置上的工业应用情况表明,级配催化剂体系对原料适应性强,装置运转平稳,操作灵活性高,催化剂失活速率慢,产品分布合理且质量优异,在降低柴油产品凝点的同时可以明显改善其密度和十六烷值,解决了改造前装置生产重柴油密度偏低的问题,为炼油厂生产符合国V质量标准的柴油提供了技术保障.     

Development of a difunctional oxirane and multifunctional acrylate interpenetrating polymer network composite system with antimicrobial properties

This research continued the development of a difunctional Oxirane and multifunctional Acrylate interpenetrating polymer network composite System (OASys) with antimicrobial properties. The effects of 4-Isopropyl-4′-methyldiphenyliodonium tetrakis (pentafluorophenyl) borate (Borate), hexamethylene diamine (HMDA) and N,N-dimethyl p-toluidine (DMPT) on OASys (Epalloy 5001:dipentaerythritol hexaacrylate) composite hardness, contact angle, monomer-to-polymer degree of conversion (DoC), mechanical properties, polymerization shrinkage, shrinkage stress, and antimicrobial properties were determined. Bis-GMA:TEGDMA composites were used as the control. OASys composites with 9 wt% Borate and 0.5 wt% DMPT or 1.5 wt% HMDA had comparable hardness, DoC's and polymerization shrinkages to controls, but had lower contact angles and mechanical properties. Additionally, OASys composites with 1.5 wt% HMDA had significantly less polymerization stress than controls and demonstrated significant antibacterial activity against Streptococcus mutans and Lactobacillus casei out to 3 months. With lower shrinkage stress and long-term antimicrobial activity, OASys composites look promising for increasing the clinical lifetime of dental composites, but improvements in mechanical properties are needed.     

Packet Squeezing of Random Access with 5G Real-Time Services for Internet of Things

Wireless Personal Communications - Random Access techniques are many, most of which are designed for a limited number of mobile nodes. However, in a 5G Internet of Things environment, the design of...     

基于改进 abcd 模型的黄河源区径流变化与归因

为改进模型对高寒地区融雪径流模拟不足的缺陷，将融雪模块耦合到传统 abcd 模型。利用 1980—2018 年 逐月实测的径流数据和通过 AnuSpline 方法插值的格网气象要素，驱动改进后的abcd 模型，分析三江源生态保护 措施实施前后（1980—1999 年和 2000—2018 年）黄河源区径流的动态变化，并量化关键气象因素与人类活动对 径流变化的影响程度，即相对贡献。结果表明：耦合融雪模块的 abcd-snow 模型完善了高寒地区水文过程的模拟， 提高对径流的模拟性能，在黄河源区表现出较好的适用性；整个研究时段黄河源区的实测径流呈不显著减少趋势 （?0.80?mm/a，p>0.05），但 2000 年前径流则呈现显著下降趋势（?4.12?mm/a，p<0.05），2000 年后径流则呈显著增加 趋势（3.16?mm/a，p<0.05）；?归因分析表明气候变化是源区径流变化的主导因素。2000 年前，气候变化对径流减少 的相对贡献率为 62.8%，人类活动对径流的贡献为 37.2%；2000 年后，气候变化对径流增加的贡献率达到 120.0?%， 人类活动对径流的贡献为?20.0%。其中：降水的变化是决定径流变化主导因素；其他气候因素的相对贡献较小； 以人类活动为主的生态恢复可显著降低河川径流。本研究有助于理解气候变化和下垫面变化对黄河源区水资源 变化的系统驱动机理，并为流域水资源合理配置提供科学参考依据。     

Water Pipeline Leak Measurement Using Wavelet Packet-based Adaptive ICA

Water Resources Management - The localization of the leaks is estimated using the time difference method in the past decade. Generalized and Basic Cross-correlation techniques are frequently...