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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.
Suk-Young Song Soonil Pyo Sungchul Choi Hee Sang Oh Jung Hwa Seo Ji Hea Yu Ahreum Baek Yoon-Kyum Shin Hoo Young Lee Ja Young Choi Sung-Rae Cho 《International journal of molecular sciences》2021,22(7)
Hypoxic–ischemic encephalopathy (HIE) is a devastating neonatal brain condition caused by lack of oxygen and limited blood flow. Environmental enrichment (EE) is a classic paradigm with a complex stimulation of physical, cognitive, and social components. EE can exert neuroplasticity and neuroprotective effects in immature brains. However, the exact mechanism of EE on the chronic condition of HIE remains unclear. HIE was induced by a permanent ligation of the right carotid artery, followed by an 8% O2 hypoxic condition for 1 h. At 6 weeks of age, HIE mice were randomly assigned to either standard cages or EE cages. In the behavioral assessments, EE mice showed significantly improved motor performances in rotarod tests, ladder walking tests, and hanging wire tests, compared with HIE control mice. EE mice also significantly enhanced cognitive performances in Y-maze tests. Particularly, EE mice showed a significant increase in Cav 2.1 (P/Q type) and presynaptic proteins by molecular assessments, and a significant increase of Cav 2.1 in histological assessments of the cerebral cortex and hippocampus. These results indicate that EE can upregulate the expression of the Cav 2.1 channel and presynaptic proteins related to the synaptic vesicle cycle and neurotransmitter release, which may be responsible for motor and cognitive improvements in HIE. 相似文献
3.
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
4.
Bokyung Kim Young Ho Ko Massimiliano Runfola Simona Rapposelli Gabriella Ortore Grazia Chiellini Jin Hae Kim 《International journal of molecular sciences》2021,22(7)
Thyromimetics, whose physicochemical characteristics are analog to thyroid hormones (THs) and their derivatives, are promising candidates as novel therapeutics for neurodegenerative and metabolic pathologies. In particular, sobetirome (GC-1), one of the initial halogen-free thyromimetics, and newly synthesized IS25 and TG68, with optimized ADME-Tox profile, have recently attracted attention owing to their superior therapeutic benefits, selectivity, and enhanced permeability. Here, we further explored the functional capabilities of these thyromimetics to inhibit transthyretin (TTR) amyloidosis. TTR is a homotetrameric transporter protein for THs, yet it is also responsible for severe amyloid fibril formation, which is facilitated by tetramer dissociation into non-native monomers. By combining nuclear magnetic resonance (NMR) spectroscopy, computational simulation, and biochemical assays, we found that GC-1 and newly designed diphenyl-methane-based thyromimetics, namely IS25 and TG68, are TTR stabilizers and efficient suppressors of TTR aggregation. Based on these observations, we propose the novel potential of thyromimetics as a multi-functional therapeutic molecule for TTR-related pathologies, including neurodegenerative diseases. 相似文献
5.
Hiromasa Tanno Emi Kanno Suzuna Sato Yu Asao Mizuki Shimono Shiho Kurosaka Yukari Oikawa Shinyo Ishi Miki Shoji Ko Sato Jun Kasamatsu Tomomitsu Miyasaka Hideki Yamamoto Keiko Ishii Yoshimichi Imai Masahiro Tachi Kazuyoshi Kawakami 《International journal of molecular sciences》2021,22(8)
Chronic infections are considered one of the most severe problems in skin wounds, and bacteria are present in over 90% of chronic wounds. Pseudomonas aeruginosa is frequently isolated from chronic wounds and is thought to be a cause of delayed wound healing. Invariant natural killer T (iNKT) cells, unique lymphocytes with a potent regulatory ability in various inflammatory responses, accelerate the wound healing process. In the present study, we investigated the contribution of iNKT cells in the host defense against P. aeruginosa inoculation at the wound sites. We analyzed the re-epithelialization, bacterial load, accumulation of leukocytes, and production of cytokines and antimicrobial peptides. In iNKT cell–deficient (Jα18KO) mice, re-epithelialization was significantly decreased, and the number of live colonies was significantly increased, when compared with those in wild-type (WT) mice on day 7. IL-17A, and IL-22 production was significantly lower in Jα18KO mice than in WT mice on day 5. Furthermore, the administration of α-galactosylceramide (α-GalCer), a specific activator of iNKT cells, led to enhanced host protection, as shown by reduced bacterial load, and to increased production of IL-22, IL-23, and S100A9 compared that of with WT mice. These results suggest that iNKT cells promote P. aeruginosa clearance during skin wound healing. 相似文献
6.
Woo-Seok Kang Tae-Gon Lee Joo-Hee Kang Ju-Hyeon Lee Gangho Choi Sun-Woo Kim Sahn Nahm Wook Jo 《Journal of the European Ceramic Society》2021,41(4):2482-2487
Templated grain growth is beneficial for piezoelectric materials, the properties of which become the best in their single crystalline form. Nevertheless, a textured ceramic prepared by a templated grain growth technique often fails in exhibiting as good properties as expected in single crystals even with a high degree of orientation factor. Here, we propose a new strategy for maximizing texturing effect by suppressing the growth of untextured matrix grains. The textured ceramics made by our method, so-called bi-templated grain growth, are featured by ultrahigh piezoelectric properties (d33 = ~1,031 pC/N, d?g = ~59,000, kp = ~0.76). A special emphasis is on the achieved electric-field-induced strain of 0.13 % at 1 kV/mm, which is as high as that of single crystals. This work demonstrates that not only the degree of texture but also the coarsening of untextured matrix grains should be well-controlled to best exploit the templated grain growth technique. 相似文献
7.
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
8.
Gye Won Lee Tae Woo Kim Willem G. Sloof Kee Sung Lee 《Ceramics International》2021,47(16):22478-22486
Repetitive heating and cooling cycles inevitably cause crack damage of hot gas components of gas turbine engines, such as blades and vanes. In this study the self-healing capacity is investigated of mullite + ytterbium monosilicate (Yb2SiO5) as EBC material with Ti2AlC MAX phase particles embedded as a crack-healing agent. The effect of Ti2AlC in the EBC was compared with the self-healing ability of the mullite + Yb2SiO5 material. After introducing cracks by Vickers indentation on the surface of each sample, crack healing was realized by controlling the temperature and time during the post-heat-treatment process. For the mullite + Yb2SiO5 composite with Ti2AlC particles, crack healing occurred at 1000 °C, while in the case of the mullite + Yb2SiO5 composite without Ti2AlC, a sustained temperature of 1300 °C or higher was required. Compared with the healing of the mullite + Yb2SiO5 composite by the formation of a eutectic phase, the addition of Ti2AlC promoted healing via the oxidation of Ti and Al. Notably, the surface formation of a ternary oxide of Ti–Yb–O was confirmed, which completely covered the damage area. Consequently, the addition of a Ti2AlC MAX phase to the EBC composite resulted in a complete strength recovery, while the mullite + Yb2SiO5 composite without Ti2AlC showed a strength recovery of about 80%. Furthermore, by analyzing the indentation load–displacement curve to indicate the role of Ti2AlC, the addition of Ti2AlC improved both the hardness and stiffness of the composite. 相似文献
9.
10.
Laser aided additive manufacturing(LAAM)was used to fabricate bulk Fe49.5Mn30Co10Cr10C0.5 interstitial multicomponent alloy using pre-alloyed powder.The room temperature yield strength(σy),ultimate tensile strength(σUTS)and elongation(εUST)were 645 MPa,917 MPa and 27.0%respectively.The as-built sample consisted of equiaxed and dendritic cellular structures formed by elemental segregation.These cellular structures together with oxide particle inclusions were deemed to strengthen the material.The other contributing components include dislocation strengthening,friction stress and grain bound-ary strengthening.The high εUTS was attributed to dislocation motion and activation of both twinning and transformation-induced plasticity(TWIP and TRIP).Tensile tests performed at-40℃and-130℃demonstrated superior tensile strength of 1041 MPa and 1267 MPa respectively.However,almost no twinning was observed in the fractured sample tested at-40℃and-130℃.Instead,higher fraction of strain-induced hexagonal close-packed(HCP)ε phase transformation of 21.2%were observed for fractured sample tested at-40℃,compared with 6.3%in fractured room temperature sample. 相似文献