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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
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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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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
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Terahertz (THz) imaging is expected to become powerful tools for non-destructive inspections. To ensure the practical use of THz non-destructive monitoring, versatile THz imagers with adjustable designs that can eliminate the complexities and the bulkiness of the device are urgently required. Herein, a self-aligned filtration process for a 2D, free-standing carbon nanotube film array and its application to a THz video camera patch are reported. The presented techniques enable a) to freely design the camera size, sensor array pattern, and suspended shape according to its applications, b) to cut the camera patch into desired shapes, and c) to attach them to the objects that are intended to be measured. Real-time, non-destructive monitoring of various infrastructures is demonstrated. These results indicate that it can function regardless of restrictions, such as the shapes and locations of the measurement samples, thus providing a strong possibility for use in future non-destructive sensor networks. 相似文献
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针对CAGAN(Conditional Analogy GAN)换衣后效果模糊,在目标衣服与原始衣服长短不一致时效果一般,相对目标衣服保留过少的细节等问题做了相关研究并对CAGAN进行了改进,提出了新的虚拟试衣方式。经过改进的CAGAN生成一个粗糙的结果,由该结果得到目标衣服穿在模特身上改变形状后的mask,接下来利用mask对目标衣服进行变形,综合变形的衣服和第一步的结果便得到最终的试衣图像。实验结果表明,该方法解决了前面存在的问题,而且取得了非常好的效果。 相似文献
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In recent years, the light field (LF) as a new imaging modality has attracted wide interest. The large data volume of LF images poses great challenge to LF image coding, and the LF images captured by different devices show significant differences in angular domain. In this paper we propose a view prediction framework to handle LF image coding with various sampling density. All LF images are represented as view arrays. We first partition the views into reference view (RV) set and intermediate view (IV) set. The RVs are rearranged into a pseudo sequence and directly compressed by a video encoder. Other views are then predicted by the RVs. To exploit the four dimensional signal structure, we propose the linear approximation prior (LAP) to reveal the correlation among LF views and efficiently remove the LF data redundancy. Based on the LAP, a distortion minimization interpolation (DMI) method is used to predict IVs. To robustly handle the LF images with different sampling density, we propose an Iteratively Updating depth image based rendering (IU-DIBR) method to extend our DMI. Some auxiliary views are generated to cover the target region and then the DMI calculates reconstruction coefficients for the IVs. Different view partition patterns are also explored. Extensive experiments on different types LF images also valid the efficiency of the proposed method. 相似文献