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On-line version ISSN 0718-0764


LOPEZ, Jesús M; ENSUNCHO, Adolfo E  and  ROBLES, Juana. Theoretical Study of Chemistry Reactivity and Biological of Cisplatin and some Derivatives with Anticancer Activity. Inf. tecnol. [online]. 2013, vol.24, n.3, pp.3-14. ISSN 0718-0764.

The structure and chemical reactivity of some derivatives of the anticancer drug cisplatin coordinated with bioactive ligands was investigated at mPW1PW/LANL2DZ level theory in the conceptual density functional theory. Global descriptors allowed analyzing the reactive nature of these complexes. The stability of the complexes increases in aqueous phase. Calculated geometries of the complexes cisplatin, carboplatín and cis-dichloro[(L,D)-Ornithine]platinum(II) are in agreement with their available X-ray data. The electrophilicity index calculated for the complexes were higher than those predicted for cisplatin, implying that the binding of these ligands favors the reactivity of these complexes.

Keywords : cisplatin; chemical reactivity; DFT calculations; electrophilicity index.

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