The lead molecules (ligand-1 & ligand-2), for the current study were taken from the literature . Their chemical structures are shown below in figure 1. The DNA sequence 1BNA was obtained from Protein Data Bank . Its structural information including its specific nucleic acid bases sequences and PDB ID is mentioned in table 1, as obtained from Discovery studio visualizer . Water molecules, from downloaded DNA sequences were removed using UCSF Chimera software to prepare them for docking and molecular dynamics simulations.