The geometry optimization is a crucial step in molecular modeling studies. The reason that leads to it is that, geometry optimization would put the entire molecular system to its lowest possible energy state; in which it experiences least steric hindrances and least charge repulsions; as the system would then have attained a maximized distance between the bonds, the angles and corresponding dihedrals . Also, the electrostatic charges tend to get equally distributed throughout the system leading to the electron transfer between definite pair of atoms; and eventually no distortions in the chemical structures are offered . Here, the geometry optimization of selected ligands was carried out using Gaussian 09 software by applying B3LYP hybrid density functional and 6-31G** basis set for their potentials to attain a local minimum. These optimized ligands were then led to docking calculations.