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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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Akira Minami Yuuki Kurebayashi Tadanobu Takahashi Tadamune Otsubo Kiyoshi Ikeda Takashi Suzuki 《International journal of molecular sciences》2021,22(6)
Sialidase cleaves sialic acid residues from glycans such as glycoproteins and glycolipids. In the brain, desorption of the sialic acid by sialidase is essential for synaptic plasticity, learning and memory and synaptic transmission. BTP3-Neu5Ac has been developed for sensitive imaging of sialidase enzyme activity in mammalian tissues. Sialidase activity in the rat hippocampus detected with BTP3-Neu5Ac increases rapidly by neuronal depolarization. It is presumed that an increased sialidase activity in conjunction with neural excitation is involved in the formation of the neural circuit for memory. Since sialidase inhibits the exocytosis of the excitatory neurotransmitter glutamate, the increased sialidase activity by neural excitation might play a role in the negative feedback mechanism against the glutamate release. Mammalian tissues other than the brain have also been stained with BTP3-Neu5Ac. On the basis of information on the sialidase activity imaging in the pancreas, it was found that sialidase inhibitor can be used as an anti-diabetic drug that can avoid hypoglycemia, a serious side effect of insulin secretagogues. In this review, we discuss the role of sialidase in the brain as well as in the pancreas and skin, as revealed by using a sialidase activity imaging probe. We also present the detection of influenza virus with BTP3-Neu5Ac and modification of BTP3-Neu5Ac. 相似文献
6.
A Cooper(II) (Cu2+)-nitrogen coordination-crosslinked network is designed in poly(styrene-co-butadiene-co-styrene) (SBS) to change commercial elastomers into advanced soft materials. Herein, ligand groups into SBS molecular chains by the 3,6-di(2-pyridyl)-1,2,4,5-tetrazine (DPT) click reaction are first introduced. The results from fourier transform infrared (FT-IR), 1H-nuclear magnetic resonance, and X-ray photoelectron spectroscopy (XPS) are verified the successful modification of SBS. The DPT-grafted SBS could then coordinate with copper sulfate (CuSO4) to form a Cu2+-nitrogen bond, which is further characterized using FT-IR, XPS, atomic force microscope, scanning electron microscope, and geometric structure calculations. After modifying SBS to form an SBS-DPT/CuSO4 composite (SBS-DPT2-Cu10), the tensile stress is improved from 11.43 to 23.25 MPa, while the elongation at break is remained almost unchanged, and the corresponding toughness is increased from 33.21 to 63.26 MJ m–3. Moreover, the dynamic nature of the Cu2+-nitrogen coordination bonds enables the SBS-DPT/CuSO4 composite to exhibit sustained thermoplastic performance and excellent shape memory behavior under an external thermal stimulus. 相似文献
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The deterministic and probabilistic prediction of ship motion is important for safe navigation and stable real-time operational control of ships at sea. However, the volatility and randomness of ship motion, the non-adaptive nature of single predictors and the poor coverage of quantile regression pose serious challenges to uncertainty prediction, making research in this field limited. In this paper, a multi-predictor integration model based on hybrid data preprocessing, reinforcement learning and improved quantile regression neural network (QRNN) is proposed to explore the deterministic and probabilistic prediction of ship pitch motion. To validate the performance of the proposed multi-predictor integrated prediction model, an experimental study is conducted with three sets of actual ship longitudinal motions during sea trials in the South China Sea. The experimental results indicate that the root mean square errors (RMSEs) of the proposed model of deterministic prediction are 0.0254°, 0.0359°, and 0.0188°, respectively. Taking series #2 as an example, the prediction interval coverage probabilities (PICPs) of the proposed model of probability predictions at 90%, 95%, and 99% confidence levels (CLs) are 0.9400, 0.9800, and 1.0000, respectively. This study signifies that the proposed model can provide trusted deterministic predictions and can effectively quantify the uncertainty of ship pitch motion, which has the potential to provide practical support for ship early warning systems. 相似文献
10.
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