In this present study, we aimed to prepare a transition metal complex of the commonly accepted anti-cancer agent Epirubicin (EPR). 1:1 complex formation reaction between inorganic salt of Cu(II) and EPR was investigated and performed. The complex formation conditions were studied by employing essential analytical tools and the obtained complex was characterized by using several analytical and spectroscopic techniques such as UV & ndash;Vis, FT-IR, LC-MS/MS, and ICP-OES technique was applied for the determination of the percentage metal ion present in the structure. Characterization results were proved the formation of the novel copper complex and clarified its proposed structure. The copper complex of EPR was prepared successfully in strongly alkaline conditions and complex formation was found to be pH-dependent and obtained in a water & ndash;methanol mixture with a facile synthesis. The prepared complex was additionally subjected to the cytotoxicity test by applying MTT assay in comparison with EPR and also the binding ability of the EPR and novel complex to fish sperm double strain deoxyribonucleic acid (FSdsDNA) was investigated and the results were indicated that complex could be evaluated as a new promising drug candidate. Based on the compounds docked model, the binding affinities were found to be-9,8 and -9,5 kcal/mol for EPR and copper (II) complex, respectively. The compounds-DNA docked model correlated with our experimental results, and they are groove binders.