DFT-Quantum Spectroscopic Studies and Anti-Cancer Effect of Ibuprofen Drug and Some Analogues

Abstract

From our DFT calcns. of Ibuprofen drug (IBF) and other related mols. 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 mol. forms, rendering them as spontaneous electron donor which can compensate the electron deficiency for the pos. cancer cells. Time dependent calcns. show good coincidence with the exptl. absorption spectra. Some complexes of IBF are prepd. with Cu++ and Zn++ ions. The ratio between the M++ and the ligand (IBF) is 1:2 which has been verified by at. 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 calcns. point of view and it has been concluded that the consistency of the ionization consts. 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. [on SciFinder(R)]