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Bao, Guang-Kai,Zhou, Lu,Wang, Tai-Jin,He, Lu-Fen,Liu, Tao Korean Chemical Society 2014 Bulletin of the Korean Chemical Society Vol.35 No.7
Chemical feature based quantitative pharmacophore models were generated using the HypoGen module implemented in DS2.5. The best hypothesis, Hypo1, which was characterized by the highest correlation coefficient (0.96), the highest cost difference (61.60) and the lowest RMSD (0.74), consisted of one hydrogen bond acceptor, one hydrogen bond donor, one hydrophobic and one ring aromatic. The reliability of Hypo1 was validated on the basis of cost analysis, test set, Fischer's randomization method and GH test method. The validated Hypo1 was used as a 3D search query to identify novel inhibitors. The screened molecules were further refined by employing ADMET, docking studies and visual inspection. Three compounds with novel scaffolds were selected as the most promising candidates for the designing of Mcl-1 antagonists. Finally, a 10 ns molecular dynamics simulation was carried out on the complex of receptor and the retrieved ligand to demonstrate that the binding mode was stable during the MD simulation.
Guang-kai Bao,Lu Zhou,Tai-jin Wang,Lu-fen He,Tao Liu 대한화학회 2014 Bulletin of the Korean Chemical Society Vol.35 No.7
Chemical feature based quantitative pharmacophore models were generated using the HypoGen module implemented in DS2.5. The best hypothesis, Hypo1, which was characterized by the highest correlation coefficient (0.96), the highest cost difference (61.60) and the lowest RMSD (0.74), consisted of one hydrogen bond acceptor, one hydrogen bond donor, one hydrophobic and one ring aromatic. The reliability of Hypo1 was validated on the basis of cost analysis, test set, Fischer’s randomization method and GH test method. The validated Hypo1 was used as a 3D search query to identify novel inhibitors. The screened molecules were further refined by employing ADMET, docking studies and visual inspection. Three compounds with novel scaffolds were selected as the most promising candidates for the designing of Mcl-1 antagonists. Finally, a 10 ns molecular dynamics simulation was carried out on the complex of receptor and the retrieved ligand to demonstrate that the binding mode was stable during the MD simulation.
Effect of Temperature on Wear Behavior in a Ti-V-Cr Base Fireproof Titanium Alloy
Guang-Bao Mi,Kai Yao,Xiao-Hua Min 한국정밀공학회 2017 International Journal of Precision Engineering and Vol.18 No.11
Dry sliding wear tests on pin-on-disk samples were performed in a Ti-35V-15Cr-0.3Si-0.1C fireproof titanium alloy against itself at different temperatures from 298 K to 1173 K. The mean friction coefficient and volume wear rate gradually decreased with an increase of testing temperature, although the volume wear rate at 1173 K exhibited a reverse trend. The tribo-oxide layer did not exist on the worn surface at 298 K, while discontinuous thin tribo-oxide layer was observed at 823 K. The tribo-oxide layer became thick and continuous at 973 K and it contacted with the substrate compactly. When the temperature increased up to 1173 K, the tribo-oxide layer further became thick with formation of cracks inside the layer. The adhesive wear and abrasive wear were the predominant wear mechanism at 298 K. With increasing the testing temperature, the wear mechanism underwent a transition from the abrasive wear and oxidative wear at 823 K to the mild oxidative wear at 973 K, and further to the severe oxidative wear at 1173 K.
Study on the Relationship Between CXCR4 Expression and Perineural Invasion in Pancreatic Cancer
Jiang, Yu-Mei,Li, Guang,Sun, Bao-Cun,Zhao, Xiu-Lan,Zhou, Zhong-Kai Asian Pacific Journal of Cancer Prevention 2014 Asian Pacific journal of cancer prevention Vol.15 No.12
Background: Recent reports have shown that C-X-C chemokine receptor 4 (CXCR4) plays an important role in metastasis. Despite a clear understanding of the protein's structure and properties, its functional role remains elusive. We conducted the present study to evaluate the expressions of CXCR4 in pancreatic cancer, and to investigate its relationship with clinicopathological parameters, especially perineural invasion(PNI). Materials and Methods: The association between CXCR4 expression and perineural invasion was determined by immunohistochemistry in pancreatic cancer patients (n=51). Results: CXCR4 expression was correlated with the existence of PNI and the type of PNI (p=0.042, p=0.040). TIMP-2 expression was also correlated with the existence, the pathway and degree of PNI (p=0.000, p=0.006, p=0.000). Conclusions: Our results suggest an association between PNI and expression of CXCR4 and TIMP-2 in pancreatic cancer. CXCR4 may promote the occurrence of PNI in pancreatic cancer cells by decreasing the inhibition of TIMPs on MMP.