Comparison of direct and through-water binding of platinum ammines to the phosphate anion

Harold Basch, M. Krauss, K. J. Miller

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Abstract

ligand to nucleophilic sites in DNA. The possibility of water bridges significantly increases the number of types of structures. Molecular mechanics (MM) modeling with kinked oligomer duplex models suggested that both “direct” and “through-water” binding conformations to phosphate are possible. The intrinsic energetics of this binding is modeled for the Pt(NH3)42+… H2O…H2PO4 cluster with valence self-consistent field molecular orbital calculations, which support the classical modeling. The energetics of direct and through-water clusters are calculated to be competitive. The binding of water to Pt(NH3)42+ and H2PO4 is also reported for a variety of conformations. The structure of the cis-diammineplatinum adduct to DNA depends on the hydrogen binding of the polarized ammine.

Original languageEnglish
Pages (from-to)4517-4521
Number of pages5
JournalJournal of the American Chemical Society
Volume110
Issue number14
DOIs
StatePublished - 1 Jul 1988

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