Molecular Docking is a widely used computational technique to predict the binding site and a few underlying interactions of potent inhibiters in the vicinity of their corresponding target molecules. Molecular docking plays an important role in the determination of ligand binding site and associated binding affinity . In the current study, docking was carried out using Autodock4 software . Molecular docking calculations were set up using classical Lamarckian Genetic Algorithm (LGA). Then, missing Gasteiger charges were added to each drug-DNA complex using Autodock Tools (ADT) before starting the docking simulations. A grid box that enclosed the macromolecule having different dimensions along all the three coordinate axes was prepared for each of the two drug-DNA complexes. A simulation was carried out with LGA runs having a maximum cycle of 2500000 energy evaluations for each of the drug-DNA complex. The docked pose corresponding to the least binding affinity was extracted and aligned with the receptor (DNA) for further analysis.