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Molecular and statistical modeling of reduction peak potential and lipophilicity of platinum(IV) complexes

Platts, James Alexis, Ermondi, Giuseppe, Caron, Giulia, Ravera, Mauro, Gabano, Elisabetta, Gaviglio, Luca, Pelosi, Georgio and Osella, Domenico 2011. Molecular and statistical modeling of reduction peak potential and lipophilicity of platinum(IV) complexes. Journal of Biological Inorganic Chemistry 16 (3) , pp. 361-372. 10.1007/s00775-010-0731-1

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We report the results of the quantitative structure–property relationship analysis of 31 Pt(IV) complexes, for three of which the synthesis is reported for the first time. The X-ray structural analysis of one complex of the series was performed to demonstrate that the PM6 semiempirical method satisfactorily reproduces key features of the geometry of the complexes investigated. Molecular properties extracted from such calculations were then used to construct models of experimental data such as electrochemical peak potentials (evaluated by cyclic voltammetry) and the octanol–water partition coefficient (evaluated by a reversed-phase high performance liquid chromatography method), which are key aspects in the design of such Pt(IV) complexes as potential anticancer prodrugs. Statistically accurate models for both properties were found using combinations of surface areas, orbital energies, dipole moments, and atomic partial charges. These models could form the basis of virtual screening of potential drug molecules, allowing the prediction of properties, closely related to the antiproliferative activity of Pt(IV) complexes, directly from calculated data.

Item Type: Article
Status: Published
Schools: Advanced Research Computing @ Cardiff (ARCCA)
Subjects: Q Science > QD Chemistry
Uncontrolled Keywords: Platinum complexes ; Anticancer drug ; Lipophilicity ; Quantitative structure-property relationship analysis
Publisher: SpringerLink
ISSN: 0949-8257
Last Modified: 04 Jun 2017 02:08

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