Estrogenic Activity of Anthraquinone Derivatives: In Vitro and In Silico Studies
文献类型：期刊论文
| 作者 | Li, Fei; Li, Xuehua; Shao, Jianping; Chi, Ping; Chen, Jingwen; Wang, Zijian |
| 刊名 | CHEMICAL RESEARCH IN TOXICOLOGY
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| 出版日期 | 2010-08 |
| 卷号 | 23期号:8页码:1349-1355 |
| 中文摘要 | Comprehension of the ligand-receptor interactions is a prerequisite for constructing mechanism based quantitative structure activity relationship (QSAR) models on xenoestrogenic activity. Molecular docking was performed to simulate the interactions between anthraquinone derivative (AQs) molecules and the estrogen receptor alpha (ER alpha). Hydrogen bonding, hydrophobic, and pi-pi interactions were found to be the dominant interactions between AQs and the receptor, which implied the estrogenic activities of the compounds. The recombinant yeast-based assay was employed to determine the estrogenic activities of 20 AQs. On the basis of the observed interactions between the AQs and ER alpha, appropriate molecular structural parameters were computed to develop a QSAR model. The polarizability term, the binding energy, the average molecular polarizability, the most negative formal charge in the molecule, and the average of the negative potentials on the molecular surface were significant parameters explaining the estrogenicity. The developed QSAR model had good robustness, predictive ability, and mechanism interpretability. The interactions between the AQs and ER alpha and the partition ability of the AQs into the biophase are main factors governing the estrogenic activities. Moreover, the applicability domain of the model was described. |
| WOS记录号 | WOS:000280794000007 |
| 源URL | [http://ir.rcees.ac.cn/handle/311016/21235]  |
| 专题 | 生态环境研究中心_环境水质学国家重点实验室 |
| 推荐引用方式 GB/T 7714 | Li, Fei,Li, Xuehua,Shao, Jianping,et al. Estrogenic Activity of Anthraquinone Derivatives: In Vitro and In Silico Studies[J]. CHEMICAL RESEARCH IN TOXICOLOGY,2010,23(8):1349-1355. |
| APA | Li, Fei,Li, Xuehua,Shao, Jianping,Chi, Ping,Chen, Jingwen,&Wang, Zijian.(2010).Estrogenic Activity of Anthraquinone Derivatives: In Vitro and In Silico Studies.CHEMICAL RESEARCH IN TOXICOLOGY,23(8),1349-1355. |
| MLA | Li, Fei,et al."Estrogenic Activity of Anthraquinone Derivatives: In Vitro and In Silico Studies".CHEMICAL RESEARCH IN TOXICOLOGY 23.8(2010):1349-1355. |
入库方式： OAI收割
来源：生态环境研究中心
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