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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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稳定井壁封堵材料种类众多,对其进行合理分类能为材料优选和稳定井壁效果评价提供依据。目前稳定井壁封堵材料主要以材料外观、力学性能、作用机制以及作用目的等进行分类,各种分类方法之间存在不同程度的交叉,导致同类材料封堵性能评价方法不同,不同类材料的封堵试验效果对比缺乏依据。为了确立同类材料的表征方法,建立不同类材料稳定井壁封堵效果的评价方法,提出以稳定井壁过程中封堵材料分子之间是否发生化学反应为依据,将材料分为物理封堵材料和化学封堵材料两大类。同时,按照封堵带作用形式将物理封堵材料细分为机械支护、桥接封堵、变形充填、泡沫堆积和成膜封堵等5小类;按照发生化学反应类型将化学封堵材料细分为交联封堵材料、胶凝封堵材料和沉淀封堵材料等3小类。该分类方法在一定程度上解决了因材料分类交叉所带来的封堵材料评价方法缺失和试验效果依据缺乏的难题,有利于在封堵作用机理基础上建立评价方法和标准,推动封堵学学科的发展。 相似文献
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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
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Makoto Yamaguchi 《应用聚合物科学杂志》2021,138(14):50172
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
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Youri Oh Hoyong Jung Hyejin Kim Jihyun Baek Joonhong Jun Hyunwook Cho Daseul Im Jung-Mi Hah 《International journal of molecular sciences》2021,22(8)
Polo-like kinase 1 (PLK1) plays an important role in cell cycle progression and proliferation in cancer cells. PLK1 also contributes to anticancer drug resistance and is a valuable target in anticancer therapeutics. To identify additional effective PLK1 inhibitors, we performed QSAR studies of two series of known PLK1 inhibitors and proposed a new structure based on a hybridized 3D-QSAR model. Given the hybridized 3D-QSAR models, we designed and synthesized 4-benzyloxy-1-(2-arylaminopyridin-4-yl)-1H-pyrazole-3-carboxamides, and we inspected its inhibitory activities to identify novel PLK1 inhibitors with decent potency and selectivity. 相似文献
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Xiaonan Lu Irmak Sargin John D. Vienna 《Journal of the American Ceramic Society》2021,104(11):5636-5647
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