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Open AccessArticle

Investigations of the Binding of [Pt2(DTBPA)Cl2](II) and [Pt2(TPXA)Cl2](II) to DNA via Various Cross-Linking Modes

College of Chemistry, Beijing Normal University, Beijing 100875, China
Authors to whom correspondence should be addressed.
Int. J. Mol. Sci. 2013, 14(10), 19556-19586;
Received: 11 July 2013 / Revised: 14 August 2013 / Accepted: 10 September 2013 / Published: 26 September 2013
(This article belongs to the Collection Proteins and Protein-Ligand Interactions)
We have constructed models for a series of platinum-DNA adducts that represent the binding of two agents, [Pt2(DTBPA)Cl2](II) and [Pt2(TPXA)Cl2](II), to DNA via inter- and intra-strand cross-linking, and carried out molecular dynamics simulations and DNA conformational dynamics calculations. The effects of trans- and cis-configurations of the centers of these di-nuclear platinum agents, and of different bridging linkers, have been investigated on the conformational distortions of platinum-DNA adducts formed via inter- and intra-strand cross-links. The results demonstrate that the DNA conformational distortions for the various platinum-DNA adducts with differing cross-linking modes are greatly influenced by the difference between the platinum-platinum distance for the platinum agent and the platinum-bound N7–N7 distance for the DNA molecule, and by the flexibility of the bridging linkers in the platinum agent. However, the effects of trans/cis-configurations of the platinum-centers on the DNA conformational distortions in the platinum-DNA adducts depend on the inter- and intra-strand cross-linking modes. In addition, we discuss the relevance of DNA base motions, including opening, shift and roll, to the changes in the parameters of the DNA major and minor grooves caused by binding of the platinum agent. View Full-Text
Keywords: molecular dynamics simulations; platinum-DNA adduct; [Pt2(DTBPA)Cl2](II); [Pt2(TPXA)Cl2](II); conformational distortion molecular dynamics simulations; platinum-DNA adduct; [Pt2(DTBPA)Cl2](II); [Pt2(TPXA)Cl2](II); conformational distortion
MDPI and ACS Style

Yue, H.; Yang, B.; Wang, Y.; Chen, G. Investigations of the Binding of [Pt2(DTBPA)Cl2](II) and [Pt2(TPXA)Cl2](II) to DNA via Various Cross-Linking Modes. Int. J. Mol. Sci. 2013, 14, 19556-19586.

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