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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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Patil Rupesh C. Jagdale Ashutosh A. Patil Uttam P. Ghodake Jeevan S. Mali Sawanta S. Hong Chang K. Patil Suresh S. 《Catalysis Letters》2021,151(12):3617-3631
Catalysis Letters - We converted agro-waste Custard Apple Peels (CAP) to ash via thermal treatment, on which Pd(OAc)2 was immobilized easily that produced a low-cost, highly efficient Pd/CAP-ash... 相似文献
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Yuria Jang Hong Moon Sohn Young Jong Ko Hoon Hyun Wonbong Lim 《International journal of molecular sciences》2021,22(1)
Background: Recently, it was reported that leucine-rich repeat-containing G-protein-coupled receptor 4 (LGR4, also called GPR48) is another receptor for RANKL and was shown to compete with RANK to bind RANKL and suppress canonical RANK signaling during osteoclast differentiation. The critical role of the protein triad RANK–RANKL in osteoclastogenesis has made their binding an important target for the development of drugs against osteoporosis. In this study, point-mutations were introduced in the RANKL protein based on the crystal structure of the RANKL complex and its counterpart receptor RANK, and we investigated whether LGR4 signaling in the absence of the RANK signal could lead to the inhibition of osteoclastogenesis.; Methods: The effects of point-mutated RANKL (mRANKL-MT) on osteoclastogenesis were assessed by tartrate-resistant acid phosphatase (TRAP), resorption pit formation, quantitative real-time polymerase chain reaction (qPCR), western blot, NFATc1 nuclear translocation, micro-CT and histomorphological assay in wild type RANKL (mRANKL-WT)-induced in vitro and in vivo experimental mice model. Results: As a proof of concept, treatment with the mutant RANKL led to the stimulation of GSK-3β phosphorylation, as well as the inhibition of NFATc1 translocation, mRNA expression of TRAP and OSCAR, TRAP activity, and bone resorption, in RANKL-induced mouse models; and Conclusions: The results of our study demonstrate that the mutant RANKL can be used as a therapeutic agent for osteoporosis by inhibiting RANKL-induced osteoclastogenesis via comparative inhibition of RANKL. Moreover, the mutant RANKL was found to lack the toxic side effects of most osteoporosis treatments. 相似文献
5.
Hao Chen Jie Xing Jingwen Xi Tao Pu Hong Liu Jianguo Zhu 《Journal of the American Ceramic Society》2021,104(12):6266-6276
The Ag-Pd internal electrode of multilayer piezoelectric ceramics needs to be sintered below 1000°C, and lead wires and components need to be welded with lead-free solder at 260°C. PNN–PMW–PZT–xSr piezoelectric ceramics with high Curie temperature (Tc > 260°C) were synthesized at a low sintering temperature (960°C) to meet the requirements of multilayer piezoelectric devices. The relationship between structures (phase, domain, and microstructures) and electrical properties (piezo/ferroelectric properties, and dielectric relaxation) in the Sr2+ substituted ceramics was investigated. Rietveld refinement and Raman spectra show that Sr2+ substitution can cause the phase change and increase the force constant of [BO6] octahedron. The piezoelectric response increases with increasing the content of the tetragonal phase (CTP) in the rhombohedral-tetragonal (R-T) coexisted ceramics. The ceramics with 0.6 mol% Sr2+ substitution have minimum activation energy for domain wall movement (Ea) of 0.0362 eV which favors the formation of nanometer-sized domains, and possess excellent electrical properties (d33 = 623 pC/N, d33* =783 pm/V, Tc =295°C). The higher the CTP, the lower the Ea. The lower Ea favors the rotation of polarization direction and extension, and is beneficial to the generation of the nanometer-size domains, resulting in high piezoelectric properties. 相似文献
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在传统检测手段无法满足越来越趋向大型化、超大型化的塔器整体两侧直线度的过程检测和控制保障背景下,打破传统思维,大胆创新检测手段,自行设计开发出超大型塔器整体两侧直线度检测整套技术,充分解决超大型塔器整体两侧直线度的检测难题. 相似文献
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针对动态非刚性在线重建存在的重建漂移问题,提出了一种基于单个RGB-D传感器的稠密变形场在线融合策略,实现了对非刚性几何形状的动态重建.通过局部平滑和输入约束处理,将空间的最优变形转换为非线性正则变分优化问题,并使用数据并行闪存优化策略,以摄像机捕获速率,实现对非刚性场景的在线跟踪重建.通过实验表明,本文方法实现了对非刚性场景的鲁棒跟踪,减少了在线重建过程中的漂移现象,适用于快速运动和缺乏几何特征的场景重建. 相似文献
10.
在公交时间表下给定起始和目标站点,路径规划查询返回一组到达时间早和换乘次数少的帕雷托最优路径.现有的索引方法需要大量运行时内存.本文提出主存空间高效的索引方法(a-)PAINT.(a-)PAINT对每个站点v预计算一组标签,使得对于从站点s到站点d的查询可以通过匹配s和d相关的标签高效地生成查询结果的一条路径.PAINT对任意查询返回最优路径.a-PAINT只需要很小的预处理开销,但可能返回多一趟换乘的次优路径.用真实的公交时间表与模拟查询测试,PAINT具有合理的预处理开销.a-PAINT需要更少量的预处理开销,在大规模公交网络下准确率达90%. 相似文献