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1.
Shraddha Parate Vikas Kumar Danishuddin Jong Chan Hong Keun Woo Lee 《International journal of molecular sciences》2021,22(10)
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.
目的 为了更科学地研究和检验可穿戴产品的适合性,提出一种适合性检验方法,能够精确保留现实环境中的产品佩戴关系,并能将现实与虚拟的适合性检验研究相结合,得到合理的适合性检验结果.方法 以虚拟现实眼镜的适合性检验为例,通过高精度的三维测量技术将现实环境中的人、产品以及人—产品佩戴关系转化为三维虚拟信息,并以人—产品佩戴三维模型为参考基准对齐人和产品的虚拟模型,得到保留现实佩戴关系的人—产品佩戴模型组,再应用偏差分析法得出人—机佩戴区域的可视化适合性结果和统计数据,结合主观评价方法进一步分析产品的适合性.结论 虚实结合的产品适合性检验方法可在虚拟环境中高精度地保留现实环境中的人—产品佩戴关系,并能得到可视化的适合性检验结果,为检验和指导产品的适合性提供依据. 相似文献
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《Advanced Powder Technology》2022,33(12):103879
Heat transfer within ceramic feedstock powders is still unclear, which impedes optimization of the thermal and mechanical properties of the thermal sprayed coatings. The microspheres (yttria-stabilized zirconia YSZ and lanthanum zirconate LZO) were prepared via the electro-spraying assisted phase inversion method (ESP). The thermal properties of the two ESP microspheres and a commercial hollow spherical powder (HOSP) were investigated by using theoretical, experimental, and simulation methods. Thermal conductivity of the single microsphere was estimated via a novel nest model that was derived from the Maxwell-Eucken 1 and the EMT model. Thermal conductivity of a single YSZ/LZO-ESP microsphere prepared at 1100–1200 °C was within 0.36–0.75 W/m K, which was ~ 20 % lower than that of a single YSZ-HOSP microsphere with a similar porosity. Heat flux simulation showed that high tortuosity around the multi-scaled voids of the ESP microsphere led to a more efficient decrease in thermal conductivity compared with total porosity. 相似文献
7.
为解释道床与盾构隧道管片产生脱空的现象,研究新混凝土在浇筑后由干燥收缩产生的裂缝机理。基于虚拟元推导任意多边形骨料的刚度矩阵格式,利用UEL子程序实现有限元与虚拟元的耦合计算,纯弯梁数值试验结果表明耦合法较有限元法计算效率明显提升,且具有较好的稳定性。在此基础上,建立细观尺度下新老混凝土的干缩数值模型,并通过圆盘干缩模型验证了模型参数。研究骨料和砂浆的应力分布、内部湿度与裂缝发展的对应关系以及新老混凝土表面和界面的应力发展。结果表明:①收缩过程中,骨料主要承受压应力作用,砂浆沿骨料边界的切线方向受骨料约束作用易形成收缩裂缝,在新混凝土表面首先出现大量微小裂缝,随后界面两端发生剥离; ②受表面下骨料的约束作用,新混凝土表面拉应力呈现“驼峰”分布。开裂后表面被划分为多个收缩区,收缩区边界受拉应力,内部受压应力;③界面的拉伸和剪切应力由两侧开始增加,并且随着界面剥离的增加不断内移。在界面内部未剥离区域内存在由界面附近骨料约束导致的局部压应力和剪切应力增大。 相似文献
8.
乡村产业中的化石能源设备逐渐被电能技术替代,引起了乡村负荷波动增大、部分时段产生集中高负荷的问题。为了解决以上问题,将低品位清洁能源应用至乡村的茶叶生产中,针对烘茶全过程的工艺要求提出了跨临界CO2热泵烘茶技术;并以某茶叶生产乡村为对象,对其代表台区的全年日用电量及产茶日负荷进行了分析,得出采用CO2热泵烘茶后其负荷得到大幅度削减,整体可降低至原负荷的39.6%~46.8%,峰值负荷与平时负荷的比值由原本的13.6降至5.4~6.2。跨临界CO2热泵应用至农产品生产中可有效缓解乡村供电压力。 相似文献
9.
《International Journal of Hydrogen Energy》2022,47(8):5564-5576
Electrical energy is one of the key components for the development and sustainability of any nation. India is a developing country and blessed with a huge amount of renewable energy resources still there are various remote areas where the grid supply is rarely available. As electrical energy is the basic requirement, therefore it must be taken up on priority to exploit the available renewable energy resources integrated with storage devices like fuel cells and batteries for power generation and help the planners in providing the energy-efficient and alternative solution. This solution will not only meet electricity demand but also helps reduce greenhouse gas emissions as a result the efficient, sustainable and eco-friendly solution can be achieved which would contribute a lot to the smart grid environment. In this paper, a modified grey wolf optimizer approach is utilized to develop a hybrid microgrid based on available renewable energy resources considering modern power grid interactions. The proposed approach would be able to provide a robust and efficient microgrid that utilizes solar photovoltaic technology and wind energy conversion system. This approach integrates renewable resources with the meta-heuristic optimization algorithm for optimal dispatch of energy in grid-connected hybrid microgrid system. The proposed approach is mainly aimed to provide the optimal sizing of renewable energy-based microgrids based on the load profile according to time of use. To validate the proposed approach, a comparative study is also conducted through a case study and shows a significant savings of 30.88% and 49.99% of the rolling cost in comparison with fuzzy logic and mixed integer linear programming-based energy management system respectively. 相似文献
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