Khalid, Syma, Hannon, Michael J., Rodger, Alison and Rodger, P. Mark. (2007) Shape effects on the activity of synthetic major-groove binding ligands. Journal of Molecular Graphics and Modelling, Vol.25 (No.6). pp. 794-800. ISSN 1093-3263

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Abstract

In this work we present the results of a molecular simulation study of two different tetracationic bis iron(II) supramolecular cylinders interacting with DNA. One cylinder has been shown to bind in the major groove of DNA and to induce dramatic coiling of the DNA; the second is a derivative of the first, with additional methyl groups attached so as to give a larger cylinder-radius. The simulations show that both cylinders bind strongly to the major groove of the DNA, and induce complex structural changes in A-T rich regions. Whereas the parent cylinder tends to bind along the major groove, the derivatised cylinder tends to twist so that only one end remains within the major groove. Both G-C rich and A-T rich binding sites for the derivatised cylinder are discussed. (c) 2006 Elsevier Inc. All rights reserved.

Item Type:	Journal Article
Subjects:	Q Science > QA Mathematics > QA76 Electronic computers. Computer science. Computer software Q Science > QD Chemistry Q Science > QH Natural history > QH301 Biology
Divisions:	Faculty of Science > Chemistry
Journal or Publication Title:	Journal of Molecular Graphics and Modelling
Publisher:	Elsevier Science Inc.
ISSN:	1093-3263
Date:	March 2007
Volume:	Vol.25
Number:	No.6
Number of Pages:	7
Page Range:	pp. 794-800
Identification Number:	10.1016/j.jmgm.2006.07.004
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access
URI:	http://wrap.warwick.ac.uk/id/eprint/32095

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