Anthony, N.G. and Huchet, G. and Johnston, B.F. and Parkinson, B.F. and Suckling, C.J. and Waigh, R.D. and Mackay, S.P. (2005) In Silico Footprinting of Ligands Binding to the Minor Groove of DNA. Journal of Chemical Information and Modeling, 45 (6). pp. 1896-1907. ISSN 1549-9596
Full text not available in this repository. (Request a copy from the Strathclyde author)Abstract
The sequence selectivity of small molecules binding to the minor groove of DNA can be predicted by 'in silico footprinting'. Any potential ligand can be docked in the minor groove and then moved along it using simple simulation techniques. By applying a simple scoring function to the trajectory after energy minimization, the preferred binding site can be identified. We show application to all known noncovalent binding modes, namely 1:1 ligand:DNA binding (including hairpin ligands) and 2:1 side-by-side binding, with various DNA base pair sequences and show excellent agreement with experimental results from X-ray crystallography, NMR, and gel-based footprinting.
| Item type: | Article |
|---|---|
| ID code: | 816 |
| Keywords: | Silico Footprinting, Ligands Binding, Minor Groove, DNA, energy minimization, noncovalent binding modes, X-ray crystallography, Chemistry |
| Subjects: | Science > Chemistry |
| Department: | Faculty of Science > Pure and Applied Chemistry Faculty of Science > Strathclyde Institute of Pharmacy and Biomedical Sciences Unknown Department |
| Related URLs: | |
| Depositing user: | Allison Crawford |
| Date Deposited: | 20 Apr 2006 |
| Last modified: | 15 Jun 2012 15:56 |
| URI: | http://strathprints.strath.ac.uk/id/eprint/816 |
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