Antitumor Activity and Theoretical Calculation of Evodiamine and Rutaecarpine
文献类型：期刊论文
| 作者 | Guo Hui1; Zhang Shuan1; Zhang Ke-Yao1; Zhu Hai-Yan2; Liu Jing-Li1; Liu Dong-Mei1; Wang Chang-Li1; Su Zhuo1 |
| 刊名 | CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
 |
| 出版日期 | 2016-08-01 |
| 卷号 | 35页码:1174-1180 |
| 关键词 | evodiamine and rutaecarpine anticancer activity density functional theory MTT |
| ISSN号 | 0254-5861 |
| DOI | 10.14102/j.cnki.0254-5861.2011-1235 |
| 英文摘要 | The antitumor activities of two alkaloids, evodiamine (EVO) and rutaecarpine (RUT), against MCF-7, SMMC-7721 and SW-1353 cells growth in vitro were investigated by MTT assay. The results showed that the anti-tumor effects of two alkaloids were remarkably different. In order to discover the relationship of antitumor activity and structures of the compounds, the dihedral angle, Natural Electron Configuration, frontier molecular orbital profiles (HOMO, LUMO) and bandgaps of these two compounds have been studied based on density functional theory (DFT) by means of DFT-B3LYP/6-31G (d) in Gaussian 03. The calculation results of dihedral angle showed that EVO, due to the existence of methyl group attached to the N(14) atom, have non-planar and twisted structures, which decrease the stability of EVO and increase the activity of EVO. Furthermore, the bandgaps of RUT are lower than that of EVO, indicating RUT has higher stability than EVO, so the activity of EVO is higher than that of RUT. In addition, the negative charge of N14 atom in EVO is lower than that of in RUT, so the positive charge of N(14) atom in EVO is higher than that of in RUT, which suggests that the nucleophile is easier to aggress the N(14) atom in EVO than that in RUT, so the reason of the different antitumor activities of EVO and RUT may be attacked by nucleophile. |
| WOS关键词 | DERIVATIVES ; DENSITY ; CELLS ; MECHANISM ; APOPTOSIS ; AGENTS |
| 资助项目 | National Natural Science Foundation of China[81001669] ; National Natural Science Foundation of China[81373944] ; Natural Science Basic Research Plan in Shaanxi Province[2016JM8028] |
| WOS研究方向 | Chemistry ; Crystallography |
| 语种 | 英语 |
| WOS记录号 | WOS:000382598600003 |
| 出版者 | CHINESE JOURNAL STRUCTURAL CHEMISTRY |
| 资助机构 | National Natural Science Foundation of China ; Natural Science Basic Research Plan in Shaanxi Province |
| 源URL | [http://119.78.100.186/handle/113462/43336]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Guo Hui; Su Zhuo |
| 作者单位 | 1.Shaanxi Univ Chinese Med, Dept Pharm, Xianyang 712046, Peoples R China 2.Northwest Univ, Inst Modern Phys, Xian 710069, Peoples R China |
| 推荐引用方式 GB/T 7714 | Guo Hui,Zhang Shuan,Zhang Ke-Yao,et al. Antitumor Activity and Theoretical Calculation of Evodiamine and Rutaecarpine[J]. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,2016,35:1174-1180. |
| APA | Guo Hui.,Zhang Shuan.,Zhang Ke-Yao.,Zhu Hai-Yan.,Liu Jing-Li.,...&Su Zhuo.(2016).Antitumor Activity and Theoretical Calculation of Evodiamine and Rutaecarpine.CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,35,1174-1180. |
| MLA | Guo Hui,et al."Antitumor Activity and Theoretical Calculation of Evodiamine and Rutaecarpine".CHINESE JOURNAL OF STRUCTURAL CHEMISTRY 35(2016):1174-1180. |
入库方式： OAI收割
来源：近代物理研究所
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