title: Guanidine complexes of platinum: a theoretical study.
abstract: We have studied theoretically the complexes of model N-phenylguanidine/ium derivatives with PtCl3(-) and PtCl2 in different coordinating modes (mono- and bidentate) with different N atoms of the guanidine/ium moiety using the B3LYP/6-31+G** and LANL2DZ mixed basis set. This will aid the understanding of the complexation between platinum and the guanidine or guanidinium moiety in order to design dual anticancer agents that combine a guanidine-based DNA minor groove binder and a cisplatin-like moiety. Calculated interaction and relative energies, analysis of the electron density, and examination of the orbital interactions indicate that the most stable type of complex is that with a monodentate interaction between PtCl3(-) and guanidinium established through one of the NH2 groups. Next, we optimized the structure of three bis-guanidinium diaromatic systems developed in our group as DNA minor groove binders and their complexation with PtCl3(-), finding that the formation of Pt complexes of these minor groove binders is favorable and would produce stable monodentate coordinated systems.
authors.affiliation: Departamento de Química Orgánica, Universidad de Murcia , Facultad de Química, Regional Campus of International Excellence "Campus Mare Nostrum", Espinardo, 30100 Murcia, Spain.
authors.forename: Marta
authors.initials: M
authors.lastname: Marin-Luna
authors.forename: Goar
authors.initials: G
authors.lastname: Sanchez-Sanz
authors.forename: Patrick
authors.initials: P
authors.lastname: O'Sullivan
authors.forename: Isabel
authors.initials: I
authors.lastname: Rozas
mesh_terms: D019791:Guanidine / Q000737:chemistry*; D015394:Molecular Structure; D009944:Organoplatinum Compounds / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D009944:Organoplatinum Compounds; D019791:Guanidine