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

► The binding interactions between the OH-PAHs and DNA were investigated. ► H-bond and π-π interaction between OH-PAHs and DNA governed binding affinities. ► Molecular size, polarizability and electrostatic potential were important factors. ► The OH-PAH with smaller size and higher electrostatic interaction has larger Kb. ► The developed QSAR had predictive ability and mechanism interpretability.