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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.
In the recent advancements in image and video analysis, the detection of salient regions in the image becomes the initial step. This plays a crucial role in deciding the performance of such algorithms. In this work, a Multi-Resolution Feature Extraction (MRFE) technique that makes use of Discrete Wavelet Convolutional Neural Network (DWCNN) for generating features is employed. An Enhanced Feature Extraction (EFE) module extracts additional features from the high level features of the DWCNN, which are used to frame both channel as well as spatial attention models for yielding contextual attention maps. A new hybrid loss function is also proposed, which is a combination of Balanced Cross Entropy (BCE) loss and Edge based Structural Similarity (ESSIM) loss that effectively identifies and segments the salient regions with clear boundaries. The method is tested exhaustively with five different benchmark datasets and is proved superior to the existing state-of-the-art methods with a minimum Mean Absolute error (MAE) of 0.03 and F-measure of 0.956. 相似文献
3.
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
4.
《中国有色金属学会会刊》2021,31(8):2468-2478
An acoustic emission (AE) experiment was carried out to explore the AE location accuracy influenced by temperature. A hollow hemispherical specimen was used to simulate common underground structures. In the process of heating with the flame, the pulse signal of constant frequency was stimulated as an AE source. Then AE signals received by each sensor were collected and used for comparing localization accuracy at different temperatures. Results show that location errors of AE keep the same phenomenon in the early and middle heating stages. In the later stage of heating, location errors of AE increase sharply due to the appearance of cracks. This provides some beneficial suggestions on decreasing location errors of structural cracks caused by temperature and improves the ability of underground structure disaster prevention and control. 相似文献
5.
6.
气藏平均地层压力跟踪计算新方法 总被引:1,自引:0,他引:1
平均地层压力是产能评价和动态分析的基础,准确、快速获取平均地层压力对高效开发气藏意义重大。基于地层压力随时间变化的规律,分析了平均地层压力的变化规律。研究结果表明:平均地层压力等效点仅随时间发生改变,平均地层压力的下降速率等于或者近似等于井底流压的下降速率。从封闭弹性驱动气藏的物质平衡方程出发,考虑偏差系数和井底流压随平均地层压力的变化,推导建立了平均地层压力跟踪计算新方法,根据生产数据可迭代计算平均地层压力。方法验证结果显示,采气速度和采出程度共同影响模型的计算结果。应用实例表明,跟踪计算法与压力恢复试井和物质平衡法之间的相对误差均较小,满足工程计算精度要求,且跟踪计算法不需依托生产测试数据,节约了测试费用,避免了测试占产。 相似文献
7.
Thomas R. Savage Fernando Almeida-Trasvina Ehecatl A. del-Rio Chanona Robin Smith Dondga Zhang 《American Institute of Chemical Engineers》2021,67(11):e17358
With liquefied natural gas becoming increasingly prevalent as a flexible source of energy, the design and optimization of industrial refrigeration cycles becomes even more important. In this article, we propose an integrated surrogate modeling and optimization framework to model and optimize the complex CryoMan Cascade refrigeration cycle. Dimensionality reduction techniques are used to reduce the large number of process decision variables which are subsequently supplied to an array of Gaussian processes, modeling both the process objective as well as feasibility constraints. Through iterative resampling of the rigorous model, this data-driven surrogate is continually refined and subsequently optimized. This approach was not only able to improve on the results of directly optimizing the process flow sheet but also located the set of optimal operating conditions in only 2 h as opposed to the original 3 weeks, facilitating its use in the operational optimization and enhanced process design of large-scale industrial chemical systems. 相似文献
8.
Colleen Varaidzo Manyumwa
zlem Tastan Bishop 《International journal of molecular sciences》2021,22(6)
Carbonic anhydrases (CAs) have been identified as ideal catalysts for CO2 sequestration. Here, we report the sequence and structural analyses as well as the molecular dynamics (MD) simulations of four γ-CAs from thermophilic bacteria. Three of these, Persephonella marina, Persephonella hydrogeniphila, and Thermosulfidibacter takaii originate from hydrothermal vents and one, Thermus thermophilus HB8, from hot springs. Protein sequences were retrieved and aligned with previously characterized γ-CAs, revealing differences in the catalytic pocket residues. Further analysis of the structures following homology modeling revealed a hydrophobic patch in the catalytic pocket, presumed important for CO2 binding. Monitoring of proton shuttling residue His69 (P. marina γ-CA numbering) during MD simulations of P. hydrogeniphila and P. marina’s γ-CAs (γ-PhCA and γ-PmCA), showed a different behavior to that observed in the γ-CA of Escherichia coli, which periodically coordinates Zn2+. This work also involved the search for hotspot residues that contribute to interface stability. Some of these residues were further identified as key in protein communication via betweenness centrality metric of dynamic residue network analysis. T. takaii’s γ-CA showed marginally lower thermostability compared to the other three γ-CA proteins with an increase in conformations visited at high temperatures being observed. Hydrogen bond analysis revealed important interactions, some unique and others common in all γ-CAs, which contribute to interface formation and thermostability. The seemingly thermostable γ-CA from T. thermophilus strangely showed increased unsynchronized residue motions at 423 K. γ-PhCA and γ-PmCA were, however, preliminarily considered suitable as prospective thermostable CO2 sequestration agents. 相似文献
9.
During the service life of structural sealant glazing (SSG) facades, the load-bearing capacity of the silicone bonds needs to be guaranteed. Laboratory tests can assess the durability of SSG-systems based on mechanical characteristics of the bond after simultaneous exposure to both climatic and mechanical loads. This article studies how the material characteristics of two common structural sealants are affected by laboratory and field exposure. Dynamic mechanical analysis (DMA) confirms a reduction in the dynamic modulus of exposed silicone samples. Results from thermogravimetric analysis, Fourier-transform infrared spectroscopy, differential scanning calorimetry, and small-angle X-ray scattering/wide-angle X-ray scattering show differences between the two sealants and indicate no/minor changes in the composition and morphology of the laboratory and field exposed sealants. Mechanical characterization methods, such as DMA, and tensile and shear testing of the structural bond, are shown to be sensitive toward the combined climatic and mechanical loadings, and are hence suitable for studying degradation mechanisms of structural sealants. 相似文献
10.
《International Journal of Hydrogen Energy》2022,47(84):35790-35809
PEMFC system is a complex new clean power system. Based on MATLAB/Simulink, this paper develops a system-level dynamic model of PEMFC, including the gas supply system, hydrogen supply system, hydrothermal management system, and electric stack. The neural network fits the electric stack model to the simulation data. The effects of different operating conditions on the PEMFC stack power and system efficiency are analyzed. Combining the power of the reactor and the system efficiency to define the integrated performance index, the particle swarm optimization (PSO) algorithm is introduced to optimize the power density and system efficiency of the PEMFC with multiple objectives. The final optimal operating point increases the power density and system efficiency by 1.33% and 12.8%, respectively, which maximizes the output performance and reduces the parasitic power. 相似文献