Anticancer Activity of Spin-Labeled Nitrosoureas as a Function of the LUMO Energy

Full geometry optimization of spin-labeled nitrosoureas has been performed using the B3LYP functional at the density functional level of theory (DFT). A significant linear correlation has been found between the energy of the lowest unoccupied molecular orbital (LUMO) and the anti-cancer activity against P388 murine lymphotic leukemia. The correlation is explained with the high compound-receptor interaction capabilities of active compounds having low LUMO energy.