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.
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