Computational Investigation Identified Potential Chemical Scaffolds for Heparanase as Anticancer Therapeutics

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.     

高分子材料导热性能影响因素研究进展

介绍了高分子材料导热性能影响因素研究进展，重点阐释了聚合物基体的结构特性（链结构、分子间相互作用、取向、结晶度等）、导热填料（种类、含量、形态、尺寸等）以及制备方法等对高分子材料导热性能的影响。     

Inhibited intracrystalline cracks and enhanced electrochemical properties of NCM811 cathode materials coated by EPS

The formation of micro-cracks in Ni-rich LiNi_0.8Co_0.1Mn_0.1O₂ (NCM811) cathode particles is an extremely important factor affecting the electrochemical characteristics after long-term cycling. Generally, cracks can be divided into intergranular crack and intracrystalline crack according to their positions. Coating has been confirmed as a highly effective strategy to relieve intergranular cracks. However, the intracrystalline cracks of primary-like particles have rarely been studied. In this work, ethoxy functional polysiloxane (EPS) was directly coated on the surface of original NCM811 by tetraethyl orthosilicate (TEOS) hydrolytic polycondensation method without any additives. Then, the microstructure, micromorphology, surface state and electrochemical properties were investigated in detail by XRD, SEM, TEM, CV and EIS. The results displayed that the micro-cracks of primary-like particles were effectively suppressed under appropriate EPS coating. Accordingly, excellent capacity retention of 95.6% (100 cycles, 1C) and rate performance (144.6 mA h/g, 5C) were obtained. These improved mechanical and electrochemical properties are considered to be related to the EPS stress buffer layer, suppressed oxygen vacancies, inhibited phase transition and reduced volume change.     

气藏平均地层压力跟踪计算新方法

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。     

Ab initio study of helium in Li4SiO4 crystals: Electronic properties,migration, and vacancy capture mechanism

Li₄SiO₄ crystal is a candidate material for tritium breeder material. Vacancy defects and He atoms will be produced in the crystal after neutron irradiation in fusion reactor. In previous research, we learned vacancy defects mainly include V_O⁰, V_O²⁺, and V_Li⁰, meanwhile, He atoms are easy to migrate and aggregate in the crystal. In order to understand the relationship between vacancy defects and He atoms, we use density functional theory (DFT) to study the interaction mechanism between vacancy and He atom. The results show that the local stable sites of He atoms are related to the surrounding charge distribution. V_O²⁺ and V_Li⁰ can capture interstitial He atoms, and it is difficult to escape the vacancies, thereby increasing the nucleation center of He atoms. V_O⁰ promotes the diffusion of He atoms in the interstitial space, which will cause small helium bubbles to merge more easily.     

Enhanced electromagnetic microwave absorption of Fe/C/SiCN composite ceramics targeting in integrated structure and function

The Fe/C/SiCN composite ceramics were synthesized by polymer-derived method to obtain the integration of structure and functions. The electromagnetic waves (EMW) absorption properties at X and Ku bands were investigated. The addition of nano-sized Fe particles improved the magnetic loss and impedance matching, and the carbon nanotubes generated by the iron in-situ catalysis increased the internal relaxation polarization and interfacial polarization, which together improved the EMW absorption properties significantly. In particular, the Fe/C/SiCN-9 showed the optimum reflection loss (RL) of ?31.06 dB at 10.03 GHz with an effective absorption bandwidth (EAB, RL < ?10 dB) of 3.03 GHz at 2.51 mm, indicating the excellent EMW absorption properties of Fe/C/SiCN composite ceramics.     

Yttrium doped covalent triazine frameworks as promising reversible hydrogen storage material: DFT investigations

Through Density Functional Theory (DFT) simulations, we have explored the possibility of yttrium (Y) doped Triazine (Covalent Triazine Frameworks i.e., CTF-1) to be a promising material for reversible hydrogen storage. We have found that Y atom strongly bonded on Triazine surface can adsorb at the most 7H₂ molecules with an average binding energy of ?0.33 eV/H₂. This boosts the storage capacity of the system to 7.3 wt% which is well above the minimum requirement of 6.5 wt% for efficient storage of hydrogen as stipulated by the US Department of Energy (DoE). The structural integrity over and above the desorption temperature (420 K) has been entrenched through Molecular Dynamics simulations and the investigation of metal-metal clustering has been corroborated through diffusion energy barrier computation. The mechanism of interactions between Y and Triazine as well as between H₂ molecules and Y doped Triazine has been explored via analyses of the partial density of states, charge density, and Bader charge. It has been perceived that the interplay of H₂ molecules with Y on Triazine is Kubas-type of interaction. The above-mentioned analysis and outcomes make us highly optimistic that Y doped Triazine could be employed as reversible hydrogen storage material which can act as an environmentally friendly alternate fuel for transport applications.     

Structure,magnetic properties and microwave absorption properties of NdFe1-xNixO3

In this paper, a high-purity NdFe_1-xNi_xO₃ perovskite-type material was prepared by a simple sol method. At the same time, adjust the substitution content of nickel to achieve the purpose of adjusting the dielectric properties and magnetic properties. According to the respective instruments, as Ni is substituted into the NdFeO₃, the crystal microstructure will change to a certain extent, and there is a certain causal relationship between the magnetic properties and the bonding. Therefore, by adding a certain amount of nickel, the dielectric properties and magnetic properties can be adjusted to a certain balance point. NdFe_1-xNi_xO₃ material has excellent microwave absorption performance. When x = 0.2, the minimum reflection loss value is ?49.32, and the corresponding impedance matching value is 1, and the effective bandwidth is 2.2 GHz when the thickness is 5.0 mm. The material that adjusts the perovskite structure by Ni element is beneficial to make the microwave absorption peak move from high frequency to low frequency, which has a wider application range and is closer to civil, commercial, military and aerospace.