Docking results revealed that lig-1 was bound to major groove of the DNA whereas lig-2 was bound to minor groove of DNA. And we emphasized to analyze both the binding modes via QM/MM calculations. They were strictly bound to AT-rich regions of the DNA. Docking calculations revealed that with mol-2 had least binding energy of -10.69 kcal/mol. This claims to maximum stability of the formed complex between mol-2 and 1BNA.