Theoretical studies on interaction properties of chiral Ru(II) polypyridyl complexes with DNA

• The stable DNA-docking models were obtained using the docking and DFT methods.
• The trend in DNA-binding affinities of chiral complexes was explained.
• The DNA-photocleavage efficiencies of complexes were reasonably explained.
• The essential of different DNA-photocleavage mechanisms was revealed.

Theoretical studies on DNA-photocleavage mechanisms and abilities of chiral Ru(II) polypyridyl complexes have been carried out using the density functional theory (DFT) method. The stable DNA-docking models of chiral Ru(II) polypyridyl complexes were obtained using the docking and DFT methods. Based on the obtained DNA-docking models, the DNA-binding energies of chiral Ru(II) complexes were computed using UB3LYP and UB3LYP-D3 methods, and the trend in DNA-binding affinities of chiral Ru(II) polypyridyl complexes were reasonably explained. According to the distances between complexes and DNA, the reason of DNA-binding abilities of Δ-complexes stronger than those of Λ-complexes was also explained. In addition, the excited-state reduction potentials, electrons-transfer (ET) activation energies and intramolecular reorganization energies of chiral Ru(II) polypyridyl complexes were calculated and the DNA-photocleavage abilities were reasonably explained.

The DNA-photocleavage and DNA-binding abilities of chiral Ru(II) polypyridyl complexes were reasonably explained, and the photo-induced oxidation–reduction mechanism and singlet oxygen photosensitization mechanism were theoretically elucidated.Figure optionsDownload as PowerPoint slide