A molecular mechanics study of spermine complexation to DNA: a new model for spermine-poly(dG-dC) binding

I. S. Haworth*, A. Rodger, W. G. Richards

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

41 Citations (Scopus)

Abstract

Molecular mechanics calculations of the binding of spermine to a number of solvated DNA helices have led to the development of a new model for spermine complexation. The structural details of the complexes formed with d(GCGCGCGCGC) 2 and d(ATATATATAT) 2 decamers allowed a rationalization of the observed experimental differences for binding to these two helices. For d(ATATATATAT) 2 - was concluded that spermine remains in a cross-major groove binding site. Conversely, for d(GCGCGCGCGC) 2 spermine reorientation via specific ligand-base-pair hydrogen-bond formation allows complexation along the major groove. The solvent plays an important role in differentiating the two binding modes. A mechanism of spermine complexation to natural DNA is postulated from these results. Past experimental data are also considered in the context of the new model.

Original languageEnglish
Pages (from-to)107-116
Number of pages10
JournalProceedings of the Royal Society B: Biological Sciences
Volume244
Issue number1310
Publication statusPublished - 1991
Externally publishedYes

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