title: Comparison of the electronic properties, and thermodynamic and kinetic parameters of the aquation of selected platinum(II) derivatives with their anticancer IC50 indexes.
abstract: Three potential anticancer agents {trans-[PtCl(2)(NH(3))(thiazole)], cis-[PtCl(2)(NH(3))(piperidine)], and PtCl(2)(NH(3))(cyclohexylamine) (JM118)} were explored and compared with cisplatin and the inactive [PtCl(dien)](+) complex. Basic electronic properties, bonding and stabilization energies were determined, and thermodynamic and kinetic parameters for the aquation reaction were estimated at the B3LYP/6-311++G(2df,2pd) level of theory. Since the aquation process represents activation of these agents, the obtained rate constants were compared with the experimental IC(50) values for several tumor cells. Despite the fact that the processes in which these drugs are involved and the way in which they affect cells are very complex, some correlations can be deduced.
authors.affiliation: Department of Chemical Physics and Optics, Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, 121 16, Prague 2, Czech Republic.
authors.forename: Ondrej
authors.initials: O
authors.lastname: Bradác
authors.forename: Tomás
authors.initials: T
authors.lastname: Zimmermann
authors.forename: Jaroslav V
authors.initials: JV
authors.lastname: Burda
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry* / Q000494:pharmacology; D045744:Cell Line, Tumor; D002945:Cisplatin / Q000737:chemistry / Q000494:pharmacology; D003198:Computer Simulation; D004583:Electrons; D006801:Humans; D020128:Inhibitory Concentration 50; D007700:Kinetics; D008024:Ligands; D008956:Models, Chemical; D009944:Organoplatinum Compounds / Q000737:chemistry* / Q000494:pharmacology; D017671:Platinum Compounds / Q000737:chemistry; D013816:Thermodynamics; D013844:Thiazoles / Q000737:chemistry* / Q000494:pharmacology; D014867:Water / Q000737:chemistry
chemical_list: D000970:Antineoplastic Agents; D008024:Ligands; D009944:Organoplatinum Compounds; D017671:Platinum Compounds; D013844:Thiazoles; C097758:amminedichloro(cyclohexylamine)platinum(II); C504858:trans-(PtCl2(NH3)(thiazole)); D014867:Water; C030173:platinum chloride; D002945:Cisplatin