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Noncovalent interactions between hydroxylated polycyclic aromatic hydrocarbon and DNA: Molecular docking and QSAR study

文献类型：期刊论文

作者Li, Fei1; Li, Xuehua2; Liu, Xiaoli1,3; Zhang, Linbao1,3; You, Liping1,3; 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:373-381
关键词Hydroxylated Polycyclic Aromatic Hydrocarbon (Ho-pah) Dna Quantitative Structure-activity Relationship (Qsar) Binding Interaction Docking
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 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
文献子类Article
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.
学科主题Environmental Sciences & Ecology ; Pharmacology & Pharmacy ; Toxicology
URL标识查看原文
WOS关键词IN-VITRO ; POLYCHLORINATED-BIPHENYLS ; MIXTURE TOXICITY ; BINDING ; DERIVATIVES ; PREDICTION ; RECOGNITION ; METABOLITES ; ASSAY ; XENOESTROGENS
WOS研究方向Environmental Sciences & Ecology ; Pharmacology & Pharmacy ; Toxicology
语种英语
WOS记录号WOS:000297451300006
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
公开日期2012-03-06
源URL[http://ir.yic.ac.cn/handle/133337/5385]  
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 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.

入库方式： OAI收割

来源：烟台海岸带研究所

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