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Hydrogen bonding, solvation, and hydrolysis of cisplatin: A theoretical study

✍ Scribed by Arturo Robertazzi; James A. Platts

Publisher
John Wiley and Sons
Year
2004
Tongue
English
Weight
248 KB
Volume
25
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

Density functional calculations on a range of hydrogen bonded clusters of cisplatin are reported. A systematic search of 1:1 cisplatin:water complexes reveals only three stable minima, which contain a number of common, recurring interactions, such as an NH … OH … Cl bridging mode. Expanding these clusters by adding water molecules leads to a model of the first solvation shell of cisplatin, which contains the above motifs along with several strong waterwater interactions. The strengths of such interactions are rationalized on the basis of electrostatic potentials, and quantified by use of Atoms in Molecules properties. This analysis also allows us to estimate cisplatin's position on Abraham's hydrogen bond acidity and basicity scales, indicating that cisplatin is a strong donor and acceptor of hydrogen bonds due to the dominance of hard, electrostatic interactions. The effects of this explicit solvation on the barrier to hydrolysis, and hence activation, of cisplatin are explored, indicating a slightly higher barrier than in the gas phase, leading to better agreement with experiment than either gas phase or continuum solvation calculations. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1060–1067, 2004

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