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Ab Initio and Experimental Studies on Dibenzothiazyl-Disulfide
Jian, Fang-Fang,Zhang, Ke-Jie,Zhao, Pu-Su,Zheng, Jian Korean Chemical Society 2006 Bulletin of the Korean Chemical Society Vol.27 No.7
Ab initio calculations of the structure, atomic charges and natural bond orbital (NBO) have been performed at HF/6-311G** and B3LYP/6-311G** levels for the title compound of dibenzothiazyl-disulfide. The calculated results show that the two nitrogen atoms have the biggest negative charges and they are the potential sites to react with the metallic ions, which make the title compound become a di-dentate ligand. Vibrational frequencies of the title compound have been obtained and compared with the experimental value and the comparison indicates that B3LYP/6-311G** level is better than HF/6-311G** level to predict the vibrational frequencies for the system studied here. For the title compound, electronic absorption spectra calculated by time?ependent density functional theory (TD-DFT) are more accurate than Hartree-Focksingle-excitation CI (CI-Singles) method. NBO analyses show that the electronic transitions are mainly derived from the contribution of bands $\pi\rightarrow\pi^{*}$. Thermodynamic calculated results show that the formation of the title compound from 2-mercaptobenzothiazole is a spontaneous process at room temperature with the change of free Gibbs being negative value.
MiR-421 Regulates Apoptosis of BGC-823 Gastric Cancer Cells by Targeting Caspase-3
Wu, Jian-Hong,Yao, Yong-Liang,Gu, Tao,Wang, Ze-You,Pu, Xiong-Yong,Sun, Wang-Wei,Zhang, Xian,Jiang, Yi-Biao,Wang, Jian-Jun Asian Pacific Journal of Cancer Prevention 2014 Asian Pacific journal of cancer prevention Vol.15 No.13
MicroRNAs might act as oncogenes or tumor suppressors in cancer. Recent studies have shown that miR-421 is up-regulated in human gastric cancer. Here, we found that miR-421 was over-expressed in gastric cancer tissues and cell lines. Bioinformatics analysis predicted that the caspase-3 gene was a target of miR-421. Caspase-3 was negatively regulated by miR-421 at the post-transcriptional level. Bax and Bcl-2 were also regulated by miR-421. Moreover, tumor necrosis factor receptor-I and -II, death receptors in the apoptosis pathway, were up-regulated by miR-421. The over-expression of miR-421 promoted gastric cancer cell growth and inhibited apoptosis of the BGC-823 gastric cancer cell line. These observations indicate that miR-421 acts as a tumor promoter by targeting the caspase-3 gene and preventing apoptosis of gastric cancer cells through inhibition of caspase-3 expression. These findings contribute to our understanding of the functions of miR-421 in gastric cancer.
Pu Su Zhao,Yu Feng Li,Huan Mei Guo,Fang Fang Jian*,Xian Wang 대한화학회 2007 Bulletin of the Korean Chemical Society Vol.28 No.9
1-Phenyl-3-p-fluorophenyl-5-p-chlorophenyl-2-pyrazoline has been synthesized and characterized by elemental analysis, IR, UV-Vis and X-ray single crystal diffraction. Density functional calculations show that B3LYP/6-311G** method can reproduce the structural parameters. The electronic absorption spectra have been predicted based on the optimized structure by using 6-311G** and 6-311++G** basis sets and compared with the experimental values. The results indicate that TD-DFT method can only predict the electronic absorption spectra of the system studied here approximately. On the basis of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between , , and temperature.
Pu Wang,Huiling Liu,Huan Fu,Xiuwen Cheng,Bing Wang,Qinghua Cheng,Jian Zhang,Pan Zou 한국공업화학회 2015 Journal of Industrial and Engineering Chemistry Vol.27 No.-
In this study, a strain Z-1 has been isolated from penicillin bacterial residue. The physicochemicalproperties and molecular phylogenetic analysis of the strain were characterized by atomic forcemicroscope (AFM) and scanning electron microscope (SEM) and 16SrDNA, indicating the strain belongsto genus Klebsiella pneumoniae. Furthermore, the biodegradation process of PENG was investigated with99.99% degradation efficiency. Afterwards, high performance liquid chromatography (HPLC) and LC-MS/MS analysis were performed to identify its degradation products. Moreover, the possible mechanism wasproposed and confirmed in detail. These results suggest Klebsiella pneumoniae Z1 become a promisingalternative for improving penicillin removal from environment
Pu Su Zhao,Zhi Yan Guo,Jing Sui,Jing Wang,Fang Fang Jian 대한화학회 2011 Bulletin of the Korean Chemical Society Vol.32 No.1
A dinuclear copper(II) complex of [Cu_2(aceace)4(dipyph)] [aceace = acetylacetone, dipyph = 1,4-di(4-pyridylethene-2-yl-)benzene] has been synthesized and characterized by elemental analysis, IR and X-ray single crystal diffraction. It crystallizes in the monoclinic system, space group P21/c, with lattice parameters a = 7.9584(16) Å, b =18.594(4) Å, c = 15.063(4) Å, β = 120.97(2)^o and Mr = 807.85 (C_40H_44Cu_2N_2O_8), Z = 2. Each of the Cu^2+ ion adopts a square pyramid geometry and coordinates with four oxygen atoms from two aceace ligands and one nitrogen atom from dipyph bidentate ligand. Magnetic measurement shows that the Weiss constant and Curie constant for the title compound are ‒0.22 K and 0.1154 emu·K/mol, respectively. Thermal stability data indicate that the title complex undergoes two steps decomposition and the residue is Cu_2O_4. In the potential range of ‒1.5 ~ 0.8 V, the title complex represents an irreversible electrochemical process.