Structural variation facilitate alkylation: A conceptual DFT study

In this paper, the variation of the DFT-based reactivity descriptors, such as chemical potential, chemical hardness, electrophilicity, Fukui function and local electrophilicity, for a family of anticancer drug intermediate have been analyzed. Based on our findings, we suggest that structural variation in the drug intermediate assist alkylation of DNA. In addition, the interaction energy of the prototype drug intermediates with the GC base pair in gas phase is found to be higher than that in aqueous phase. A linear dependence of interaction energy on the global parameter of the drug intermediate is also observed.