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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.
3.
Pu Mao Jiping Wang Peng Xiao Lixue Zhang Fang Kang Hao Gong 《Ceramics International》2021,47(1):111-120
In this work, we developed a novel system of isovalent Zr4+ and donor Nb5+ co-doped CaCu3Ti4O12 (CCTO) ceramics to enhance dielectric response. The influences of Zr4+ and Nb5+ co-substituting on the colossal dielectric response and relaxation behavior of the CCTO ceramics fabricated by a conventional solid-phase synthesis method were investigated methodically. Co-doping of Zr4+ and Nb5+ ions leads to a significant reduction in grain size for the CCTO ceramics sintered at 1060 °C for 10 h. XRD and Raman results of the CaCu3Ti3.8-xZrxNb0.2O12 (CCTZNO) ceramics show a cubic perovskite structure with space group Im-3. The first principle calculation result exhibits a better thermodynamic stability of the CCTO structure co-doped with Zr4+ and Nb5+ ions than that of single-doped with Zr4+ or Nb5+ ion. Interestingly, the CCTZNO ceramics exhibit greatly improved dielectric constant (~105) at a frequency range of 102–105 Hz and at a temperature range of 20–210 °C, indicating a giant dielectric response within broader frequency and temperature ranges. The dielectric properties of CCTZNO ceramics were analyzed from the viewpoints of defect-dipole effect and internal barrier layer capacitance (IBLC) model. Accordingly, the immensely enhanced dielectric response is primarily ascribed to the complex defect dipoles associated with oxygen vacancies by co-doping Zr4+ and Nb5+ ions into CCTO structure. In addition, the obvious dielectric relaxation behavior has been found in CCTZNO ceramics, and the relaxation process in middle frequency regions is attributed to the grain boundary response confirmed by complex impedance spectroscopy and electric modulus. 相似文献
4.
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
5.
Konstantin V. Pochivalov Alexander N. Shilov Tatyana N. Lebedeva Anna N. Ilyasova Roman Yu. Golovanov Andrey V. Basko Yaroslav V. Kudryavtsev 《应用聚合物科学杂志》2021,138(15):50196
A detailed study of butyl rubber-based vibration damping formulations linking their composition, morphology, phase structure, viscosity, mechanical loss factor, and other characteristics is presented for the first time. High performance of the compositions including aromatic petroleum oil is explained by limited solubility of the plasticizer that leads to the formation of a highly-viscous emulsion (η20°C ≈ 1000 Pa·s) consisting of a swollen butyl rubber matrix and dispersed oil droplets in the broad composition range. Chalk is found to be the best inorganic filler as its spherical particles provide strong adhesion to the reinforcing layer of aluminum foil. Aiming to eliminate ecologically unfriendly aromatic compounds, a new low-cost binding agent formulation based on butyl rubber mixed with polyisobutylene and highly refined mineral oil is suggested. Being environmentally safe, it possesses high viscosity of 1000–3000 Pa·s, cohesion strength of 3.5–5.0 N/cm, penetration of 4.5–6.0 mm, and mechanical loss factor up to 0.34 at room temperature, which are as good as, or even better than, the properties of currently produced vibration damping materials containing aromatic compounds. New materials can be used in car and aircraft parts for effective vibration isolation. 相似文献
6.
For the purpose of developing biodegradable magnesium alloys with suitable properties for biomedical applications, Mg–Zn–Ca–Cu metallic glasses were prepared by copper mold injection methods. In the present work, the effect of Cu doping on mechanical properties, corrosion behavior, and glass-forming ability of Mg66Zn30Ca4 alloy was studied. The experimental findings demonstrated that the incorporation of Cu decreases the corrosion resistance of alloys, but increases the microhardness and degradation rate slightly. However, the addition of a trace amount of Cu can make the samples have antibacterial properties. Therefore, Mg–Zn–Ca–Cu has great advantages in clinical implantation and is the potential implant material. 相似文献
7.
Min Ma Wan-Chang Sun Ya-Ru Dong Ya-Gang Zhang Yu-Wan Liu Sha-Sha Tian Yan Xiao 《工业材料与腐蚀》2021,72(5):912-924
Diamond-like carbon (DLC) possesses brilliant and excellent properties, including excellent corrosion resistance as well as outstanding wear resistance. Ni and B co-doped DLC films were deposited on AZ91D magnesium alloy by electrodeposition under mild conditions (300 V and 25°C). Uniform and dense morphology of co-doped DLC films were observed, and Ni and B were uniformly incorporated into the carbon-based films. Among all the electrodeposits, the appearance of D and G peaks near 1330 and 1570 cm−1 revealed that the as-deposited films were typical DLC films. As the addition of Ni was increased to 0.05 g, the highest microindentation hardness, the lowest friction coefficient, and wear loss were achieved to be 164.5 HV, 0.3, and 0.6 × 10−5 kg/m, respectively. The amorphous carbon films fabricated at 0.05 g Ni had the lowest corrosion current density and the most positive corrosion potential, which was mainly due to the small and dense granular structure effectively hindering the penetration of corrosion media. 相似文献
8.
In this study, a kind of Ni-based superalloy specially designed for additive manufacturing (AM) was investigated. Thermo-Calc simulation and differential scanning calorimetry (DSC) analysis were used to determine phases and their transformation temperature. Experimental specimens were prepared by laser metal deposition (LMD) and traditional casting method. Microstructure, phase constitution and mechanical properties of the alloy were characterized by scanning electron microscopy (SEM), transmission scanning electron microscopy (TEM), X-ray diffraction (XRD) and tensile tests. The results show that this alloy contains two basic phases, γ/γ', in addition to these phases, at least two secondary phases may be present, such as MC carbides and Laves phases. Furthermore, the as-deposited alloy has finer dendrite, its mean primary dendrite arm space (PDAS) is about 30-45 μm, and the average size of γ' particles is 100-150 nm. However, the dendrite size of the as-cast alloy is much larger and its PDAS is 300-500 μm with secondary and even third dendrite arms. Correspondingly, the alloy displays different tensile behavior with different processing methods, and the as-deposited specimen shows better ultimate tensile stress (1,085.7±51.7 MPa), yield stress (697±19.5 MPa) and elongation (25.8%±2.2%) than that of the as-cast specimen. The differences in mechanical properties of the alloy are due to the different morphology and size of dendrites, γ', and Laves phase, and the segregation of elements, etc. Such important information would be helpful for alloy application as well as new alloy development. 相似文献
9.
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
10.
Ebrahim A. Mahdy Khadega M. Sahbal Hanan H. Beherei Yasser K. Abdel-Monem 《Ceramics International》2021,47(5):6251-6261
A new TiO2-containing bioactive glass and glass-ceramics based on 50SiO2-(45-X)CaO-(XTiO2)-5P2O5 system was designed using a sol–gel technique (where X = 5, 7.5 and 10 wt %). The roles of the crystallization behavior and physicochemical characteristics of the designed glass and glass-ceramics which were played in the introduction of TiO2 substitutions were investigated. Moreover, cell proliferation and differentiation were evaluated against human osteosarcoma cells (Saos-2). The TiO2/CaO replacements led to the formation of a stronger glass structure and thus increased thermal parameters and the chemical stabilization of the designed materials. The FTIR data confirmed the existence of Ti within the glass and glass-ceramics samples, and no remarkable effect on their chemical integrity was observed. The XRD patterns indicated that calcium-containing minerals, including Ca2SiO4,Ca3(PO4)2, Ca(Ti,Si)O5, CaTiSiO5, and Ca15(PO4)2·(SiO4)6 phases were developed as a role of structure/texture under the applied heat-treatment. The results of the cytotoxicity test proved that a safe sample dose is 12–50 μg/ml, at which cell viability is ≥ 85%. The cell differentiation determined by ALP test proved the superiority of glass-ceramics compared with their native glasses. Therefore, the obtained materials could be safely used as novel biocompatible materials for the regeneration of bone tissue. 相似文献