Could 2,6-bis((E)-2-(furan-2-yl)vinyl)-1-methylpyridinium iodide and analog compounds intercalate DNA? A first principle prediction based on structural and electronic properties

► We analyze structure and electronic properties of potential DNA intercalators. ► DFT calculations highlight a relation between structure and biological activity. ► Biological activity decrease when the molecules strongly deviate from planarity. ► Calculated binding energies are in agreement with the biological activity data.