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

@article{Li2011NoncovalentIB,
  title={Noncovalent interactions between hydroxylated polycyclic aromatic hydrocarbon and DNA: molecular docking and QSAR study.},
  author={Fei Li and Xuehua Li and Xiaoli Liu and Linbao Zhang and Liping You and Jianmin Zhao and Huifeng Wu},
  journal={Environmental toxicology and pharmacology},
  year={2011},
  volume={32 3},
  pages={373-81}
}
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… CONTINUE READING