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1.
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.  相似文献   
2.
阿尔兹海默病的疾病进展模型与研究进展   总被引:1,自引:0,他引:1  
阿尔兹海默病(AD)是一种病理机制暂不明确的神经退行性疾病,定量药理学中的疾病进展模型可以通过定量的方法充分描述AD患者疾病发展轨迹。通过模型中引入生物标志物信息,可有助于加深对AD病理机制的研究,辅助并优化临床试验的设计。现已有多种经验性或半机制的AD疾病进展模型报道。本文对此进行了综述,以期为阿尔兹海默病的临床研究和新药研发提供参考。  相似文献   
3.
4.
双臂机器人系统是当前机器人领域的研究热点,特别是随着单臂机器人在操作能力、控制等方面的局限性不断凸显,最近的研究集中在拥有协调操作能力的冗余双臂机器人。对双臂操作进行分类,然后从双臂协调运动方式、双臂协调控制问题、感知传感器、模仿学习、人机交互五个方面进行分析;综述从运动学、动力学现状入手,分析了双臂协调控制与单臂控制方式在约束关系、运动规划、协调控制方式等方面的不同与发展,结合感知传感器、模仿学习等方法在双臂协调控制中的应用;对人机协作中的交互方式进行了分析,并对双臂机器人的未来研究方向进行了展望。  相似文献   
5.
In this work, we developed a novel system of isovalent Zr4+ and donor Nb5+ co-doped CaCu3Ti4O12 (CCTO) ceramics to enhance dielectric response. The influences of Zr4+ and Nb5+ co-substituting on the colossal dielectric response and relaxation behavior of the CCTO ceramics fabricated by a conventional solid-phase synthesis method were investigated methodically. Co-doping of Zr4+ and Nb5+ ions leads to a significant reduction in grain size for the CCTO ceramics sintered at 1060 °C for 10 h. XRD and Raman results of the CaCu3Ti3.8-xZrxNb0.2O12 (CCTZNO) ceramics show a cubic perovskite structure with space group Im-3. The first principle calculation result exhibits a better thermodynamic stability of the CCTO structure co-doped with Zr4+ and Nb5+ ions than that of single-doped with Zr4+ or Nb5+ ion. Interestingly, the CCTZNO ceramics exhibit greatly improved dielectric constant (~105) at a frequency range of 102–105 Hz and at a temperature range of 20–210 °C, indicating a giant dielectric response within broader frequency and temperature ranges. The dielectric properties of CCTZNO ceramics were analyzed from the viewpoints of defect-dipole effect and internal barrier layer capacitance (IBLC) model. Accordingly, the immensely enhanced dielectric response is primarily ascribed to the complex defect dipoles associated with oxygen vacancies by co-doping Zr4+ and Nb5+ ions into CCTO structure. In addition, the obvious dielectric relaxation behavior has been found in CCTZNO ceramics, and the relaxation process in middle frequency regions is attributed to the grain boundary response confirmed by complex impedance spectroscopy and electric modulus.  相似文献   
6.
分析了混合型有源滤波器HAPF(hybrid active power filter)在高压直流系统应用时的稳定性问题,其中HAPF采用H桥级联变换器与LC滤波器组合的方案,对高压直流系统的特征谐波电流进行滤波。为了分析在电网阻抗变化时HAPF出现的谐波谐振现象,对HAPF进行了阻抗建模,基于阻抗模型的分析结果,采用了具有延时补偿功能的谐振调节器对阻抗特性进行修正,并从提高稳定性角度提出了相应的控制参数设计方法。阻抗模型分析结果表明,控制系统延时产生的负阻尼是引发稳定性问题的主要原因,采用改进后的控制方法可以将延时产生的负阻尼修正为正阻尼,能够有效避免谐波谐振。在PSCAD中进行仿真建模,并通过阻抗扫描验证了有源滤波器的阻抗特性。仿真案例证实了控制方法的有效性。  相似文献   
7.
Perfluorosulfonic acid ionomer membranes have been widely used as proton conducting membranes in various electrochemical processes such as polymer electrolyte fuel cells and water electrolysis. While their thermal stability has been studied by thermogravimetry and analysis of low molecular weight products, their decomposition mechanism is little understood. In this study a newly developed methodology of thermal desorption and pyrolysis in combination with direct analysis in real time mass spectrometry is applied for Nafion membrane. An ambient ionization source and a high-resolution time-of-flight mass spectrometer enabled unambiguous assignment of gaseous products. Thermal decomposition is initiated by side chain detachment above 350°C, which leaves carbonyls on the main chain at the locations of the side chains. Perfluoroalkanes are released above 400°C by main chain scission and their further decomposition products dominate above 500 °C. DFT calculation of reaction energies and barrier heights of model compounds support proposed decomposition reactions.  相似文献   
8.
Nepheline precipitation in nuclear waste glasses during vitrification can be detrimental due to the negative effect on chemical durability often associated with its formation. Developing models to accurately predict nepheline precipitation from compositions is important for increasing waste loading since existing models can be overly conservative. In this study, an expanded dataset of 955 glasses, including 352 high-level waste glasses, was compiled from literature data. Previously developed submixture models were refitted using the new dataset, where a misclassification rate of 7.8% was achieved. In addition, nine machine learning (ML) algorithms (k-nearest neighbor, Gaussian process regression, artificial neural network, support vector machine, decision tree, etc.) were applied to evaluate their ability to predict nepheline precipitation from glass compositions. Model accuracy, precision, recall/sensitivity, and F1 scores were systemically compared between different ML algorithms and modeling protocols. Model prediction with an accuracy of ~0.9 (misclassification rate of ~10%) was observed for different algorithms under certain protocols. This study evaluated various ML models to predict nepheline precipitation in waste glasses, highlighting the importance of data preparation and modeling protocol, and their effect on model stability and reproducibility. The results provide insights into applying ML to predict glass properties and suggest areas for future research on modeling nepheline precipitation.  相似文献   
9.
建立了一种R1233zd(E)卧式冷凝器的动态仿真模型,其相比于稳态模型在预测系统运行特性方面具有明显优势。详细介绍了建模所用控制方程、离散方法、运算逻辑等,模型可以计算出冷凝器在每一时间步长下,每一个控制体内制冷剂、管壁、冷却水的状态参数。由于模型涵盖了换热管的几何参数,因此改变几何参数可以模拟采用不同换热管结构对冷凝器性能的影响,比较了采用不同齿距的换热管对换热器内部相区分布、换热量、出水温度的影响。模拟结果得出,采用齿距为1.3 mm的低肋管时,出水温度较光管提升1.5℃以上,达到稳定输出的时间提前1 min以上,换热量提升2.3倍。R1233zd(E)作为新型环保工质,缺乏相关的热泵模型研究,因此搭建该冷凝器模型是完成R1233zd(E)高温热泵模型的重要基础。  相似文献   
10.
利用FTIR、XRD研究了抚顺油页岩(OS)的组成结构,TG⁃MS分析了过渡金属盐催化剂(页岩灰作为载体负载NiCl2•6H2O、CuCl2•2H2O、ZnCl2)对OS热解的催化作用和挥发分析出的影响规律,采用Coats⁃Redfern模型分析过渡金属盐催化剂对OS热解活化能的影响。结果表明,OS中矿物质主要由石英、硅铝酸盐和少量的碳酸盐组成,有机质主要是脂肪族化合物。三种过渡金属盐催化剂对OS热解均有促进作用,且OS单独热解时,在390.1~581.8 ℃快速热解,占总失重的76.19%。动力学分析结果表明,过渡金属盐催化剂能降低OS热解所需的活化能,其中NiCl2•6H2O降低OS热解活化能的能力最高(18.7 kJ/mol),比OS单独热解活化能降低了23.55%。过渡金属盐催化剂的催化活性由高到低排序为NiCl2•6H2O>CuCl2•2H2O>ZnCl2。此外,过渡金属盐催化剂还能促使OS热解发生挥发分的裂化、芳构化和焦化等反应,从而提高挥发分中脂肪烃(以烷烃、烯烃为代表)和芳香烃浓度。  相似文献   
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