Most of the newly discovered anticancer agents can be used in combination therapy which is supposed to be very efficient for the treatment of cancerous cells. Interaction between anticancer agents and DNA is a field of current research and also plays an important role in their biological activity. To design efficient chemotherapeutic agents, it is important to inspect the interaction of drug with AT/GC base pairs of DNA nucleobase. Based on the molecular structures, compatibility, symmetry and other physicochemical properties, there might be several binding modes for anticancer agents. In our work, we have carried out only computational investigation of some selected potential anticancer agents to investigate the proper interaction mechanism as well as to analyze the molecular compatibility and their binding modes.