Chemical reactivity analysis of some alkylating drug molecules - A density functional theory approach

► Density functional study of some alkylating drug molecules. ► Drugs studied include: Nitrogen mustards, Nitrosoureas, Alkylsulphonates, and Aziridines. ► Structure, energetics and chemcial reactivity parameters determined. ► For most of the drugs, Guanine in DNA is found to be the primary target. ► This validates earlier experimental findings for anti-tumour drugs.