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Shape effects on the activity of synthetic major-groove binding ligands

Shape effects on the activity of synthetic major-groove binding ligands
Shape effects on the activity of synthetic major-groove binding ligands
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.

dna, major groove, molecular dynamics, dna coiling, macromolecular cylinder
1093-3263
794-800
Khalid, Syma
90fbd954-7248-4f47-9525-4d6af9636394
Hannon, Michael J.
e591d615-ab89-432b-9b6d-9ebd07ab8554
Rodger, Alison
af928914-8be9-4009-99ed-20109b3b3d97
Rodger, P. Mark
87999bdc-cc9b-4365-bfa1-bfbd72594243
Khalid, Syma
90fbd954-7248-4f47-9525-4d6af9636394
Hannon, Michael J.
e591d615-ab89-432b-9b6d-9ebd07ab8554
Rodger, Alison
af928914-8be9-4009-99ed-20109b3b3d97
Rodger, P. Mark
87999bdc-cc9b-4365-bfa1-bfbd72594243

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, 25 (6), 794-800. (doi:10.1016/j.jmgm.2006.07.004).

Record type: Article

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.

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More information

Published date: 2007
Keywords: dna, major groove, molecular dynamics, dna coiling, macromolecular cylinder

Identifiers

Local EPrints ID: 149581
URI: http://eprints.soton.ac.uk/id/eprint/149581
ISSN: 1093-3263
PURE UUID: 51886120-c777-4b56-8333-4e5919c33657
ORCID for Syma Khalid: ORCID iD orcid.org/0000-0002-3694-5044

Catalogue record

Date deposited: 11 Jun 2010 13:45
Last modified: 14 Mar 2024 02:53

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Contributors

Author: Syma Khalid ORCID iD
Author: Michael J. Hannon
Author: Alison Rodger
Author: P. Mark Rodger

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