Density functional theory is a computer tool for determining the ideal molecule arrangement, vibrational frequencies, free energy shift during a chemical process, and dipole moments (DFT ( )). Furthermore, DFT is quite important in determining the affinities of protein-ligand interaction, a fundamental feature in the discipline of drug development ( ). By providing in-depth knowledge of the electronic structure of molecules, density functional theory (DFT) allows exact predictions of the interactions between possible drug candidates and their target proteins ( ). DFT's properties make it a vital tool for the logical development of new drugs since they help to find exciting compounds and improve their binding capacity. This computational approach increases the efficiency and output of the drug development process, hence producing more strong and targeted drugs ( ).