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He, Jiang-Bo,Zhu, Hua-Jie,Luo, Gui-Fen,Liu, Guang-Ming,Chen, Hao,Li, Yan,Chen, Shaopeng,Lu, Xin,Zhou, Guochun,Cheng, Yong-Xian Korean Chemical Society 2010 Bulletin of the Korean Chemical Society Vol.31 No.8
The whole plant of Euphorbia helioscopia is an important traditional Chinese medicine. Fom its BuOH soluble extract, one new lactam (1), three new terpenoids (2-4) including a new naturally occurring compound, and three known compounds were isolated. Their structures were identified by spectroscopic evidences. In particular, the absolute configurations of side chain of compounds 1 and 2 were determined using computational methods.
Jiangbo He,Hua-Jie Zhu,Gui-Fen Luo,Guang-Ming Liu,Yan Li,Hao Chen,Shaopeng Chen,Xin Lu,Guochun Zhou,Yong-Xian Cheng 대한화학회 2010 Bulletin of the Korean Chemical Society Vol.31 No.8
The whole plant of Euphorbia helioscopia is an important traditional Chinese medicine. Fom its BuOH soluble extract,one new lactam (1), three new terpenoids (2-4) including a new naturally occurring compound, and three known compounds were isolated. Their structures were identified by spectroscopic evidences. In particular, the absolute configurations of side chain of compounds 1 and 2 were determined using computational methods.
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.
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.