| Docking and 3D-QSAR studies on the Ah receptor binding affinities of polychlorinated biphenyls (PCBs), dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs) | |
Li, Fei1 ; Li, Xuehua2; Liu, Xiaoli1,3; Zhang, Linbao1,3; You, Liping1,3; Zhao, Jianmin1; Wu, Huifeng1
| |
| 发表期刊 | ENVIRONMENTAL TOXICOLOGY AND PHARMACOLOGY
 |
| ISSN | 1382-6689 |
| 2011-11-01 | |
| 卷号 | 32期号:3页码:478-485 |
| 关键词 | Qsar Docking Partial Least Squares Polychlorinated Biphenyls (Pcbs) Dibenzo-p-dioxins (Pcdds) Dibenzofurans (Pcdfs) |
| 产权排序 | [Li, Fei; Liu, Xiaoli; Zhang, Linbao; You, Liping; Zhao, Jianmin; Wu, Huifeng] Chinese Acad Sci, Key Lab Coastal Environm Proc, Yantai Inst Coastal Zone Res, Yantai 264003, Peoples R China; [Li, Xuehua] Dalian Univ Technol, Key Lab Ind Ecol & Environm Engn MOE, Dept Environm Sci & Technol, Dalian 116024, Peoples R China; [Liu, Xiaoli; Zhang, Linbao; You, Liping] Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China |
| 通讯作者 | Wu, HF (reprint author), Chinese Acad Sci, Key Lab Coastal Environm Proc, Yantai Inst Coastal Zone Res, Yantai 264003, Peoples R China |
| 作者部门 | 污染过程与控制实验室 |
| 英文摘要 | Polychlorinated biphenyls (PCBs), dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs) binding with the aryl hydrocarbon receptor (AhR) have been correlated with many toxic responses. Hence, it is very necessary to study the interactions between these ligands and AhR for further understanding of the mechanism of toxicity. In this study, an integrated molecular docking and 3D-QSAR approach was employed to investigate the binding interactions between PCBs, PCDDs, PCDFs and AhR. From molecular docking, hydrogen-bonding and hydrophobic interactions were observed to be characteristic interactions between compounds and AhR. Based on the mechanism of interactions, an optimum 3D-QSAR model with good robustness (Q(CUM)(2) = 0.907) and predictability (Q(EXT)(2) = 0.863) was developed by partial least squares. Additionally, the developed QSAR model indicated that the molecular size, shape profiles, polarizability and electropological states of compounds were related to the binding affinities to AhR. (C) 2011 Elsevier B.V. All rights reserved.; Polychlorinated biphenyls (PCBs), dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs) binding with the aryl hydrocarbon receptor (AhR) have been correlated with many toxic responses. Hence, it is very necessary to study the interactions between these ligands and AhR for further understanding of the mechanism of toxicity. In this study, an integrated molecular docking and 3D-QSAR approach was employed to investigate the binding interactions between PCBs, PCDDs, PCDFs and AhR. From molecular docking, hydrogen-bonding and hydrophobic interactions were observed to be characteristic interactions between compounds and AhR. Based on the mechanism of interactions, an optimum 3D-QSAR model with good robustness (Q(CUM)(2) = 0.907) and predictability (Q(EXT)(2) = 0.863) was developed by partial least squares. Additionally, the developed QSAR model indicated that the molecular size, shape profiles, polarizability and electropological states of compounds were related to the binding affinities to AhR. (C) 2011 Elsevier B.V. All rights reserved. |
| 文章类型 | Article |
| 资助机构 | Chinese Academy of Sciences; Key Laboratory of Industrial Ecology and Environmental Engineering; China Ministry of Education; SDSFC[ZR2009CZ008]; CAS/SAFEA |
| 收录类别 | SCI |
| 语种 | 英语 |
| 关键词[WOS] | ARYL-HYDROCARBON RECEPTOR ; POLYCYCLIC AROMATIC-HYDROCARBONS ; ER MEDIATED ACTIVITY ; ENVIRONMENTAL-SAMPLES ; NEURAL-NETWORKS ; LIGAND-BINDING ; CELL BIOASSAYS ; IN-SILICO ; TOXICITY ; 2,3,7,8-TETRACHLORODIBENZO-PARA-DIOXIN |
| 研究领域[WOS] | Environmental Sciences & Ecology ; Pharmacology & Pharmacy ; Toxicology |
| WOS记录号 | WOS:000297451300019 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.yic.ac.cn/handle/133337/5374 |
| 专题 | 中国科学院海岸带环境过程与生态修复重点实验室_污染过程与控制实验室 海岸带生物学与生物资源利用重点实验室_海岸带生物学与生物资源保护实验室 中国科学院海岸带环境过程与生态修复重点实验室 |
| 作者单位 | 1.Chinese Acad Sci, Key Lab Coastal Environm Proc, Yantai Inst Coastal Zone Res, Yantai 264003, Peoples R China 2.Dalian Univ Technol, Key Lab Ind Ecol & Environm Engn MOE, Dept Environm Sci & Technol, Dalian 116024, Peoples R China 3.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Fei,Li, Xuehua,Liu, Xiaoli,et al. Docking and 3D-QSAR studies on the Ah receptor binding affinities of polychlorinated biphenyls (PCBs), dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs)[J]. ENVIRONMENTAL TOXICOLOGY AND PHARMACOLOGY,2011,32(3):478-485. |
| APA | Li, Fei.,Li, Xuehua.,Liu, Xiaoli.,Zhang, Linbao.,You, Liping.,...&Wu, Huifeng.(2011).Docking and 3D-QSAR studies on the Ah receptor binding affinities of polychlorinated biphenyls (PCBs), dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs).ENVIRONMENTAL TOXICOLOGY AND PHARMACOLOGY,32(3),478-485. |
| MLA | Li, Fei,et al."Docking and 3D-QSAR studies on the Ah receptor binding affinities of polychlorinated biphenyls (PCBs), dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs)".ENVIRONMENTAL TOXICOLOGY AND PHARMACOLOGY 32.3(2011):478-485. |
| 条目包含的文件 | 下载所有文件 | |||||
| 文件名称/大小 | 文献类型 | 版本类型 | 开放类型 | 使用许可 | ||
| Docking and 3D-QSAR （398KB） | 开放获取 | -- | 浏览 下载 | |||
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。
修改评论