Two complexes [MnL 2 (H 2 O) 2 ]·2ClO 4 (complex 1) and [CuL(H 2 O) 3 ]·2NO 3 (complex 2) (where L = 3,5-bis(1-imidazoly) pyridine) were designed and synthesized. The structures of the complexes were characterized by X-ray crystallography, elemental analyses, and infrared spectrum. The interaction capacity of the complexes with calf thymus DNA has been investigated by UV and fluorescence spectroscopy. Gel electrophoresis assay demonstrated the ability of the complexes to cleave the pBR322 plasmid DNA. Efficient binding properties of DNA were established by UV-vis, fluorescence, and gel electrophoresis. The intrinsic binding constants (K b ) were calculated to be 0.1524, 0.1041 for complexes 1-2, respectively. The cytotoxic activity of the two complexes exhibited a higher cytotoxicity against HeLa cell lines and lower cytotoxicity toward the normal cell lines. Flow cytometry demonstrated the cancer cell inhibitory rate of two complexes. Furthermore, computer-aided molecular docking studies were performed to visualize the binding mode of the drug candidate at the molecular level. Interestingly, complex 1 exhibited a significant cancer cell inhibitory rate than cisplatin and other complexes.