Investigating DNA-interaction and anticancer activity of new Cu+2 complex coordinated with dipicolinic acid. Experimental and computational studies

A complex formulized as [Cu(dmpn) 2 (OH 2 )][Cu 2 (DPA) 4 μ-Cu(dmpn) 2 ].H 2 O ( 1 ), where dmpn is 2,2′-dimethyl-1,3-diaminepropane and DPA is dipicolinic acid (H 2 dipic), was synthesized and characterized by X-ray crystallography, conductivity measurement, thermogravimetric (TG) analysis, spectroscopic methods (IR, Mass, UV–Vis, EPR). Magnetic properties of complex ( 1 ) were studied at room temperature with vibrating sample magnetometer (VSM). The results indicated that the complex exhibits paramagnetic behavior. The initial in vitro cytotoxic activity of complex ( 1 ) showed promising results against HCT116 colon cell lines compared to the known anticancer drugs such as cisplatin. In the recent study, the mode of interaction between DNA and complex ( 1 ) was explored using different techniques. The experiments revealed that the mechanism of fluorescence quenching is static and the characteristic of this interaction is exothermic. The apparent binding constant (K app = 1.9 × 10 3 M −1 ) shows that the interaction between the Cu(II) complex and DNA is probably non-intercalation. Based on other data, it can be suggested that hydrogen bonding, and van der Waals forces play a major role in this interaction. Molecular docking simulation supported the achieved experimental results. Likewise, complex ( 1 ) shows nuclease activity in the presence of H 2 O 2 and can cleavage the structure of DNA. • Detailed synthesis, characterization and DNA interaction studies of a new Cu(II) antitumor complex were performed. • the complex ( 1 ) show in-vitro cytotoxicity better than cisplatin against HCT-116 colon cancer. • the complex ( 1 ) indicates potential properties as an artificial nuclease for destroying the DNA of cancer cells.