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From our DFT calculations of Ibuprofen drug (IBF) and other related molecules such as 2-Phenylpropanoic acid (2-PPA) and 3-Phenylpropanoic acid (3-PPA), it has been found that the ionization potential energies of their anions are decreased strongly, with respect to their values in the molecular forms, rendering them as spontaneous electron donor which can compensate the electron deficiency for the positive cancer cells. Time dependent calculations show good coincidence with the experimental absorption spectra. Some complexes of IBF are prepared with Cu++ and Zn++ ions. The ratio between the M++ and the ligand (IBF) is 1:2 which has been verified by atomic absorption spectra and elemental analyses. Their spectral studies have been performed in different solvents of different polarities. The metabolite products of IBF have been studied from DFT calculations point of view and it has been concluded that the consistency of the ionization constants and the electron affinities of them with those of the nucleic acid bases prevents the electron transfer between them therefore they are safe for the human body from cancer diseases.