中国科学院机构知识库网格系统: Docking and 3D-QSAR studies on the Ah receptor binding affinities of polychlorinated biphenyls (PCBs), dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs)

Docking and 3D-QSAR studies on the Ah receptor binding affinities of polychlorinated biphenyls (PCBs), dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs)

文献类型：期刊论文


作者	Li, Fei1 ; Li, Xuehua 2; Liu, Xiaoli 1,3; Zhang, Linbao 1,3; You, Liping 1,3; Zhao, Jianmin1 ; Wu, Huifeng1
刊名	ENVIRONMENTAL TOXICOLOGY AND PHARMACOLOGY
出版日期	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)
ISSN号	1382-6689
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
文献子类	Article
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.
学科主题	Environmental Sciences & Ecology ; Pharmacology & Pharmacy ; Toxicology
URL标识	查看原文
WOS关键词	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
WOS研究方向	Environmental Sciences & Ecology ; Pharmacology & Pharmacy ; Toxicology
语种	英语
WOS记录号	WOS:000297451300019
资助机构	Chinese Academy of Sciences; Key Laboratory of Industrial Ecology and Environmental Engineering; China Ministry of Education; SDSFC[ZR2009CZ008]; CAS/SAFEA
公开日期	2012-03-06
源URL	[http://ir.yic.ac.cn/handle/133337/5375]
专题	烟台海岸带研究所_污染过程与控制实验室烟台海岸带研究所_海岸带生物学与生物资源利用所重点实验室烟台海岸带研究所_中科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.

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来源：烟台海岸带研究所

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Docking and 3D-QSAR studies on the Ah receptor binding affinities of polychlorinated biphenyls (PCBs), dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs)

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