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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.
Xufen Xie Yingying Shang Jieyu Zhu Ningfang Liao Wenmin Wu Jing Liang Chaoqun Fu 《Color research and application》2021,46(1):65-74
Reconstruction of spectral information based on multi‐channel image system is a significant problem in color reproduction, detection, and recognition. A spectral radiance reconstruction from trichromatic digital camera responses is researched in this article. The mapping relationship between the trichromatic imaging system response and the incident spectral radiance is analyzed. Then, in order to remove the ill‐posedness of the problem, a regularized constraint solution model of spectral radiance reconstruction matrix is established. And the spectral radiance can be reconstructed by spectral radiance reconstruction matrices and trichromatic imaging system response. Finally, the spectral radiance reconstruction matrix is estimated by the system radiometric calibration experiment. The input radiance is offered by a LCD display. A 3‐factor and 9‐level orthogonal test is designed for the calibration experiment, and a test set of 24 colors is used for precision analysis. The results show that the average relative mean error of our method is 8.69%, it is lower than that of Wiener filtering method by 2.84%. The method can reconstruct spectral radiance information effectively. 相似文献
3.
利用蒸馏分离—气相色谱法技术,建立了同时测定煤焦油中苊、氧芴和芴的分析方法。通过对色谱条件的优化,以甲苯为溶剂,正十二烷为内标物,将煤焦油馏分采用DB-5毛细管柱,对煤焦油中苊、氧芴和芴定量分析。分析结果表明:3种主要成分线性关系良好,相关系数均大于0.9995,加标回收率为95.4%~102.4%,相对标准偏差为2.89%~7.14%。该方法分离效果好,检测结果准确、可靠。 相似文献
4.
Since the discovery in 1922 of 2,2-diphenyl-1-(2,4,6-trinitrophenyl) hydrazyl stable free radical (DPPH·), the chemistry of such open-shell compounds has developed continuously, allowing for both theoretical and practical advances in the free radical chemistry area. This review presents the important, general and modern aspects of the chemistry of hydrazyl free radicals and the science behind it. 相似文献
5.
In the chemical industry large amounts of saline wastewater occur. Its disposal into rivers is a considerable burden to the ecosystem. To strive for a circular economy and enable a viable raw material recycling, energy-efficient concentration processes are requisite. High-pressure reverse osmosis meets this criterion, but its industrial application demands suitable membrane elements that withstand the exceptional operation conditions and provide sufficient performance. Hence, new requirements regarding the design of spiral-wound elements arise. To identify those, specific performance-limiting effects need a better understanding. 相似文献
6.
运用放射性元素寻找油气是一种非常规油气勘探手段。近年来,在珠江口盆地珠一坳陷富烃凹陷周边古近系钻遇高自然伽马(GR)砂岩,其GR值(100~300 API)甚至大于同区泥岩的GR值(100~200 API)。为了弄清该特殊现象背后的地质意义,对珠江口盆地珠一坳陷古近系高自然伽马砂岩开展了铀(U)、钍(Th)、钾(K)等3种元素含量与GR值的相关趋势线分析,从井震特征、岩性特征及矿物成分特征等入手分析了砂岩GR值增高的主要原因及成因机制,探讨了放射性元素聚集的条件、运移通道、驱动力以及油气意义。结果表明:西江、惠州地区由U含量增高导致砂岩GR值偏高,恩平、番禺地区由K,Th含量增高导致砂岩GR值偏高;砂岩GR值增高有两大成因机制,一是地下流体带来的放射性元素离子U4+在氧化-还原面处富集后导致地层GR值偏高,这种特殊现象说明在具有连通基底大断裂旁的圈闭中,U4+的富集指示了曾经油气的存在,证实了研究区油气运移通道的有效性,对于油气藏的预测有着非常重要的指导性意义,二是地表流体带来的含放射性元素的矿物大量沉积后导致地层GR值偏高,含放射性元素矿物性质不稳定,可指示近源供给的存在,对于判断物源及沉积环境有着非常重要的意义。该研究成果为预测研究区油气成藏有利区带提供了依据。 相似文献
7.
8.
Yujing Zhang Pin Liu Kumara Raja Kandula Wenru Li Yanfeng Qin Haibo Zhang Guangzu Zhang 《Journal of the European Ceramic Society》2021,41(1):360-367
The applications of antiferroelectric (AFE) materials in miniaturized and integrated electronic devices are limited by their low energy density. To address the above issue, the antiferroelectricity of the reinforced material was designed to improve its AFE-ferroelectric (FE) phase transition under electric fields. In this present study, the composition of Zr4+ (0.72 Å) and Ti4+ (0.605 Å) at B-site of Pb0.97La0.02(ZrxSn0.05Ti0.95-x)O3 ceramics with orthogonal reflections are synthesized via the tape-casting method. These ceramics are modified to enhance their antiferroelectricity by reducing their tolerance factor. A recoverable energy storage density Wrec 12.1 J/cm3 was obtained for x = 0.93 under 376 kV/cm, which is superior value than reported until now in lead-based energy storage systems. Moreover, the discharge energy density can reach 10.23 J/cm3, and 90 % of which can be released within 5.66 μs. This work provides a new window and potential materials for further industrialization of pulse power capacitors. 相似文献
9.
The construction and examination of meso-structural finite element models of a Chemical-Vapor-Infiltrated (CVI) C/SiC composite is carried out based on X-ray microtomography digital images (IB-FEM). The accurate meso-structural features of the C/SiC composites, which are consisted of carbon fiber tows and CVI-SiC matrix, in particular the cavity defects, are reconstructed. With the IB-FEM, the damage evolution and fracture behaviors of the C/SiC composite are investigated. At the same time, an in situ tensile test is applied to the C/SiC composite under a CT real-time quantitative imaging system, aiming to investigate the damage and failure features of the material as well as to verify the IB-FEM. The IB-FEM results indicate that material damage initially occur at the defects, followed by propagating toward the fiber-tow/SiC-matrix interfaces, ultimately, combined into macro-cracks, which is in good agreement with the in situ CT experiment results. 相似文献
10.
K. Naveen Kumar L. Vijayalakshmi Hyeongyu Bae Kang Taek Lee Pyung Hwang Jungwook Choi 《Ceramics International》2021,47(4):4563-4571
Yb3+/Er3+codoped La10W22O81 (LWO) nanophosphor rods have been successfully synthesized by a facile hydrothermal assisted solid state reaction method, and their upconversion photoluminescence properties were systematically studied. X-ray diffraction patterns revealed that the nanophosphors have an orthorhombic structure with space group Pbcn (60). A microflowers-like morphology with irregular hexagonal nanorods was observed using field emission scanning electron microscopy for the Yb3+(2 mol%)/Er3+(2 mol%):LWO nanophosphor. The shape and size of the nanophosphor and the elements along with their ionic states in the material were confirmed by TEM and XPS studies, respectively. A green upconversion emission was observed in the Er3+: LWO nanophosphors under 980 nm laser excitation. A significant improvement in upconversion emission has been observed in the Er3+: LWO nanophosphors by increasing the Er3+ ion concentration. A decrease in the upconversion emission occurred due to concentration quenching when the doping concentration of Er3+ ions was greater than 2 mol%. An optimized Er3+(2 mol%): LWO nanophosphor exhibited a strong near infrared emission at 1.53 μm by 980 nm excitation. The green upconversion emission of Er3+(2 mol%): LWO was remarkably enhanced by co-doping with Yb3+ ions under 980 nm excitation because of energy transfer from Yb3+ to Er3+. The naked eye observed this upconversion emission when co-doping with 2 mol% Yb3+. In order to obtain the high upconversion green emission, the optimized sensitizer concentration of Yb3+ ions was found to be 2 mol%. The upconversion emission trends were studied as a function of stimulating laser power for an optimized sample. Moreover, the NIR emission intensity has also been enhanced by co-doping with Yb3+ ions due to energy transfer from Yb3+ to Er3+. The energy transfer dynamics were systematically elucidated by energy level scheme. Colorimetric coordinates were determined for Er3+ and Yb3+/Er3+: LWO nanophosphors. The energy transfer mechanism was well explained and substantiated by several fluorescence dynamics of upconversion emission spectra and CIE coordinates. The results demonstrated that the co-doped Yb3+(2 mol%)/Er3+(2 mol%): LWO nanophosphor material is found to be a suitable candidate for the novel upconversion photonic devices. 相似文献