Phenanthrene Appending Ruthenium Complexes: DNA Binding, Molecular Docking, TDDFT Calculation, and Photocytoxicity In Vitro

ABSTRACT Photodynamic therapy (PDT) has been an effective tumor treatment to reduce the side effects of chemotherapy. Herein, we described the synthesis of two Ru (II) complexes by introducing a phenanthrene unit and their photocytotoxicity. Ru1 and Ru2 displayed high DNA affinities by intercalation. Under light, two complexes produced high singlet oxygen (1O2) quantum yields and cleaved DNA efficiently. Both high DNA affinities and 1O2 quantum yields of two complexes resulted in obvious photocytotoxicity towards Hela, A549, and A375 cells. Furthermore, low dark cytotoxicity was also observed for two complexes, which may promote them to act as potential PDT agents. TDDFT (Time‐dependent density functional theory) calculations also demonstrated two complexes that might display the PDT activities via 1O2 photogeneration. The Ru(II) complexes were obtained by introducing a new ligand containing phenanthrene moiety. Two complexes displayed obvious photocytotoxicity and low dark cytotoxicity towards Hela, A549, and A375 cells. Two complexes might exhibit PDT activities via type II mechanism from TDDFT results.