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1.
Dr. Jie Zang Dr. Fei Ye Dr. Sara M. Ø. Solbak Dr. Lars J. Høj Prof. Mingjie Zhang Prof. Anders Bach 《ChemMedChem》2021,16(6):949-954
Inhibition of PSD-95 has emerged as a promising strategy for the treatment of ischemic stroke, as shown with peptide-based compounds that target the PDZ domains of PSD-95. In contrast, developing potent and drug-like small molecules against the PSD-95 PDZ domains has so far been unsuccessful. Here, we explore the druggability of the PSD-95 PDZ1-2 domain and use fragment screening to investigate if this protein is prone to binding small molecules. We screened 2500 fragments by fluorescence polarization (FP) and validated the hits by surface plasmon resonance (SPR), including an inhibition counter-test, and found four promising fragments. Three ligand efficient fragments were shown by 1H,15N HSQC NMR to bind in the small hydrophobic P0 pockets of PDZ1-2, and one of them underwent structure-activity relationship (SAR) studies. Overall, we demonstrate that fragment screening can successfully be applied to PDZ1-2 of PSD-95 and disclose novel fragments that can serve as starting points for optimization towards small-molecule PDZ domain inhibitors. 相似文献
2.
Kun Yang Yachun Wang Penghui Lei Tiankai Yao Dong Zhao Jie Lian 《Journal of the European Ceramic Society》2021,41(12):6018-6028
Chemical durability of lanthanide zirconates (A2Zr2O7) (A = La-Yb) under near-field environments is important for evaluating their application as potential nuclear waste forms. In this work, A2Zr2O7 (A = La-Yb) are synthesized by spark plasma sintering with controlled microstructure and their chemical durability are evaluated in a nitric acid solution (pH = 1). Scanning transmission electron microscopy analysis reveals an amorphous passivation film either enriched with Zr or lanthanide. The complex chemistry of the passivation films can be correlated with a transition in corrosion mechanisms from a preferential release of lanthanide in La2Zr2O7 to a preferential release of Zr in Er2Zr2O7 and Yb2Zr2O7. These results suggest a dominant mechanism of incongruent dissolution and surface reorganization for the formation of passivation films. Strong correlations are identified between the leaching rates and cation ionic size, ionic potential, electronegativity differences between A-site cation and Zr, and bonding valence sum of oxygen, suggesting important impacts of structural and bonding characteristics in controlling chemical durability of lanthanide zirconates. 相似文献
3.
Zhenzhen Hao Xiaolu Wang Haomeng Yang Tao Tu Jie Zhang Huiying Luo Huoqing Huang Xiaoyun Su 《International journal of molecular sciences》2021,22(6)
Plant cell wall polysaccharides (PCWP) are abundantly present in the food of humans and feed of livestock. Mammalians by themselves cannot degrade PCWP but rather depend on microbes resident in the gut intestine for deconstruction. The dominant Bacteroidetes in the gut microbial community are such bacteria with PCWP-degrading ability. The polysaccharide utilization systems (PUL) responsible for PCWP degradation and utilization are a prominent feature of Bacteroidetes. In recent years, there have been tremendous efforts in elucidating how PULs assist Bacteroidetes to assimilate carbon and acquire energy from PCWP. Here, we will review the PUL-mediated plant cell wall polysaccharides utilization in the gut Bacteroidetes focusing on cellulose, xylan, mannan, and pectin utilization and discuss how the mechanisms can be exploited to modulate the gut microbiota. 相似文献
4.
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
5.
6.
Nianxiu Duan Junjun Li Sha Song Feng Wang Yiwei Yang Di Nie Caifen Wang Yingjie Sheng Yali Tao Jie Gao Can Xu Yan Wei Yong Gan 《Advanced functional materials》2021,31(46):2100605
Tumor-specific enhanced delivery of chemotherapeutics and modulators to tumor cells and activated pancreatic stellate cells (aPSCs), respectively, represents safer and more effective therapy for pancreatic cancer. Herein, a membrane type 1-matrix metalloproteinase (MT1-MMP)-cleavable spacer is used to assemble low-density cRGDfK onto thermosensitive liposomes loaded with phosphorylated calcipotriol (PCAL) and doxorubicin (DOX), yielding MR-T-PD. The liposome-linked cRGDfK prodrug on MR-T-PD surface is first activated by MT1-MMP, which is selectively expressed on tumor endothelial cells, to release cRGDfK. The free cRGDfK specifically promotes tumor angiogenesis, leading to 3.4-fold higher accumulation and a wider distribution of MR-T-PD in tumors. Furthermore, MR-T-PD rapidly releases PCAL and DOX into the interstitium under heat treatment. The released DOX enters tumor cells to induce apoptosis, whereas the PCAL prodrug is converted to CAL by alkaline phosphatase on the surface of aPSCs; CAL can then enter aPSCs to induce quiescence and promote the antitumor effect of DOX. Finally, by enhancing the exposure of DOX and CAL to tumor cells and aPSCs, respectively, in a tumor-specific manner, MR-T-PD exerts superior efficacy (a 5.9-fold decrease in tumor weight) without causing additional side effects. Overall, this prodrug-based smart liposome system represents a promising paradigm for pancreatic cancer therapy. 相似文献
7.
8.
Jiatong Zhu Xuanyu Meng Ping Zhang Zhuolun Li Jie Xu Michael J. Reece Feng Gao 《Journal of the European Ceramic Society》2021,41(4):2861-2869
A series of rare earth zirconates (RE2Zr2O7) high-entropy ceramics with single- and dual-phase structure were prepared. Compared with La2Zr2O7 and Yb2Zr2O7, the smaller “rattling” ions (Yb3+, Er3+, Y3+) have been incorporated into pyrochlore lattice in (La0.2Nd0.2Y0.2Er0.2Yb0.2)2Zr2O7 (LNYEY) while larger ions (La3+, Nd3+, Sm3+, Eu3+) incorporated into fluorite lattice in (La0.2Nd0.2Sm0.2Gd0.2Yb0.2)2Zr2O7 (LNSGY). Due to high-entropy lattice distortion and resonant scattering derived from smaller ions Yb3+, Er3+, and Y3+, LNYEY shows a lower glass-like thermal conductivity (1.62-1.59 W m-1 K-1, 100-600℃) than LNSGY (1.74-1.75 W m-1 K-1, 100-600℃). Moreover, LNYEY and LNSGY exhibit enhanced Vickers’ hardness (LNYEY, Hv = 11.47 ± 0.41 GPa; LNSGY, Hv = 10.96 ± 0.26 GPa) and thermal expansion coefficients (LNYEY, 10.45 × 10-6 K-1, 1000℃; LNSGY, 11.02 × 10-6 K-1, 1000℃). These results indicate that dual-phase rare-earth-zirconate high-entropy ceramics could be desirable for thermal barrier coatings. 相似文献
9.
Junqi Chen Weishuang Fang Yifan Zhai Feihu Li Ying Tang Jie Li Huanhuan Guo Liang Fang 《Journal of the European Ceramic Society》2021,41(8):4473-4477
Orthorhombic-structured CaIn2O4 ceramics with a space group Pca21 were synthesized via a solid-state reaction method. A high relative density (95.6 %) and excellent microwave dielectric properties (εr ~11.28, Qf = 74,200 GHz, τf ~ ?4.6 ppm/°C) were obtained when the ceramics were sintered at 1375 °C for 6 h. The dielectric properties were investigated on the basis of the Phillips–Van Vechten–Levine chemical bond theory. Results indicated that the dielectric properties were mainly determined by the InO bonds in the CaIn2O4 ceramics. These bonds contributed more (74.65 %) to the dielectric constant than the CaO bonds (25.35 %). Furthermore, the intrinsic dielectric properties of the CaIn2O4 ceramics were investigated via infrared reflectivity spectroscopy. The extrapolated microwave dielectric properties were εr ~10.12 and Qf = 112,200 GHz. Results indicated that ion polarization is the main contributor to the dielectric constant in microwave frequency ranges. 相似文献
10.
The mechanical properties of complex concentrated alloys (CCAs) depend on their formed phases and corresponding microstructures.The data-driven prediction of the phase formation and associated mechanical properties is essential to discovering novel CCAs.The present work collects 557 samples of various chemical compositions,comprising 61 amorphous,167 single-phase crystalline,and 329 multi-phases crystalline CCAs.Three classification models are developed with high accuracies to category and understand the formed phases of CCAs.Also,two regression models are constructed to predict the hard-ness and ultimate tensile strength of CCAs,and the correlation coefficient of the random forest regression model is greater than 0.9 for both of two targeted properties.Furthermore,the Shapley additive expla-nation (SHAP) values are calculated,and accordingly four most important features are identified.A significant finding in the SHAP values is that there exists a critical value in each of the top four fea-tures,which provides an easy and fast assessment in the design of improved mechanical properties of CCAs.The present work demonstrates the great potential of machine learning in the design of advanced CCAs. 相似文献