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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Li, Fei Li, Xuehua Liu, Xiaoli Zhang, Linbao You, Liping Zhao, Jianmin Wu, Huifeng |
| Description | Country affiliation: China Author Affiliation: Li F ( Key Laboratory of Coastal Zone Environment Processes, CAS, Shandong Provincial Key Laboratory of Coastal Zone Environment Processes, Yantai Institute of Coastal Zone Research, Chinese Academy of Sciences, Yantai 264003, China.) |
| Abstract | 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 π-π 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. |
| File Format | HTM / HTML |
| ISSN | 13826689 |
| Issue Number | 3 |
| Volume Number | 32 |
| e-ISSN | 18727077 |
| Journal | Environmental Toxicology and Pharmacology |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2011-11-01 |
| Publisher Place | Netherlands |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Discipline Environmental Health Discipline Pharmacology Dna Chemistry Polycyclic Hydrocarbons, Aromatic Quantitative Structure-activity Relationship Metabolism Hydrogen Bonding Hydrophobic And Hydrophilic Interactions Hydroxylation Models, Molecular Static Electricity Journal Article Research Support, Non-u.s. Gov't |
| Content Type | Text |
| Resource Type | Article |
| Subject | Health, Toxicology and Mutagenesis Medicine Toxicology Pharmacology |
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