| Noncovalent interactions between hydroxylated polycyclic aromatic hydrocarbon and DNA: Molecular docking and QSAR study | |
Li, Fei1 ; Li, Xuehua2; Liu, Xiaoli1,3; Zhang, Linbao1,3; You, Liping1,3; Zhao, Jianmin1; Wu, Huifeng1
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| 发表期刊 | ENVIRONMENTAL TOXICOLOGY AND PHARMACOLOGY
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| ISSN | 1382-6689 |
| 2011-11-01 | |
| 卷号 | 32期号:3页码:373-381 |
| 关键词 | Hydroxylated Polycyclic Aromatic Hydrocarbon (Ho-pah) Dna Quantitative Structure-activity Relationship (Qsar) Binding Interaction Docking |
| 产权排序 | [Li, Fei; Liu, Xiaoli; Zhang, Linbao; You, Liping; Zhao, Jianmin; Wu, Huifeng] Chinese Acad Sci, Key Lab Coastal Zone Environm Proc, CAS,Yantai Inst Coastal Zone Res, Shandong Prov Key Lab Coastal Zone Environm Proc, Yantai 264003, Peoples R China; [Li, Xuehua] Dalian Univ Technol, Key Lab Ind Ecol & Environm Engn MOE, Sch 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 Zone Environm Proc, CAS,Yantai Inst Coastal Zone Res, Shandong Prov Key Lab Coastal Zone Environm Proc, Yantai 264003, Peoples R China |
| 作者部门 | 污染过程与控制实验室 |
| 英文摘要 | Polycyclic aromatic hydrocarbons (PAHs) can be hydroxylated by CYP450-oxidases (1A1 and 1B1 mainly) and may cause DNA damage and cancer. However, the mechanism of such interactions has not been fully understood. In this study, an integrated molecular docking and QSAR approach was employed to further investigate the binding interactions between hydroxylated PAHs (HO-PAHs) and calf thymus DNA (CT-DNA). Molecular docking, hydrogen-bonding, hydrophobic and pi-pi interactions were observed to be characteristic interactions between HO-PAHs and DNA. An optimum QSAR model with good robustness and predictability was developed based on the molecular structural parameters calculated by the density function theory and partial least squares. Additionally, the developed QSAR model indicated that the molecular size, polarizability and electrostatic potential of HO-PAHs were related to the binding affinities to DNA. (C) 2011 Elsevier B.V. All rights reserved.; Polycyclic aromatic hydrocarbons (PAHs) can be hydroxylated by CYP450-oxidases (1A1 and 1B1 mainly) and may cause DNA damage and cancer. However, the mechanism of such interactions has not been fully understood. In this study, an integrated molecular docking and QSAR approach was employed to further investigate the binding interactions between hydroxylated PAHs (HO-PAHs) and calf thymus DNA (CT-DNA). Molecular docking, hydrogen-bonding, hydrophobic and pi-pi interactions were observed to be characteristic interactions between HO-PAHs and DNA. An optimum QSAR model with good robustness and predictability was developed based on the molecular structural parameters calculated by the density function theory and partial least squares. Additionally, the developed QSAR model indicated that the molecular size, polarizability and electrostatic potential of HO-PAHs were related to the binding affinities to DNA. (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, Technology Development[2008GG20005006, 2008GG3NS0700]; SDSFC[ZR2009CZ008]; CAS[KZCX2-YW-Q07-04]; CAS/SAFEA |
| 收录类别 | SCI |
| 语种 | 英语 |
| 关键词[WOS] | IN-VITRO ; POLYCHLORINATED-BIPHENYLS ; MIXTURE TOXICITY ; BINDING ; DERIVATIVES ; PREDICTION ; RECOGNITION ; METABOLITES ; ASSAY ; XENOESTROGENS |
| 研究领域[WOS] | Environmental Sciences & Ecology ; Pharmacology & Pharmacy ; Toxicology |
| WOS记录号 | WOS:000297451300006 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.yic.ac.cn/handle/133337/5384 |
| 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 Zone Environm Proc, CAS,Yantai Inst Coastal Zone Res, Shandong Prov Key Lab Coastal Zone Environm Proc, Yantai 264003, Peoples R China 2.Dalian Univ Technol, Key Lab Ind Ecol & Environm Engn MOE, Sch 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. Noncovalent interactions between hydroxylated polycyclic aromatic hydrocarbon and DNA: Molecular docking and QSAR study[J]. ENVIRONMENTAL TOXICOLOGY AND PHARMACOLOGY,2011,32(3):373-381. |
| APA | Li, Fei.,Li, Xuehua.,Liu, Xiaoli.,Zhang, Linbao.,You, Liping.,...&Wu, Huifeng.(2011).Noncovalent interactions between hydroxylated polycyclic aromatic hydrocarbon and DNA: Molecular docking and QSAR study.ENVIRONMENTAL TOXICOLOGY AND PHARMACOLOGY,32(3),373-381. |
| MLA | Li, Fei,et al."Noncovalent interactions between hydroxylated polycyclic aromatic hydrocarbon and DNA: Molecular docking and QSAR study".ENVIRONMENTAL TOXICOLOGY AND PHARMACOLOGY 32.3(2011):373-381. |
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