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Molecular Similarity of MDR Inhibitors
University of London School of Pharmacy, Department of Pharmaceutical and Biological Chemistry, 29-39 Brunswick Square, London WC1N 1AX, UK
University of London School of Pharmacy, Centre for Pharmacognosy and Phytotherapy, 29-39 Brunswick Square, London WC1N 1AX, UK
* Author to whom correspondence should be addressed.
Received: 10 April 2003; Accepted: 31 August 2003 / Published: 30 January 2004
Abstract: The molecular similarity of multidrug resistance (MDR) inhibitors was evaluated using the point centred atom charge approach in an attempt to find some common features of structurally unrelated inhibitors. A series of inhibitors of bacterial MDR were studied and there is a high similarity between these in terms of their shape, presence and orientation of aromatic ring moieties. A comparison of the lipophilic properties of these molecules has also been conducted suggesting that this factor is important in MDR inhibition.
Keywords: MDR; multidrug resistance; inhibitor; molecular similarity; SAR; ab initio
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Zloh, M.; Gibbons, S. Molecular Similarity of MDR Inhibitors. Int. J. Mol. Sci. 2004, 5, 37-47.
Zloh M, Gibbons S. Molecular Similarity of MDR Inhibitors. International Journal of Molecular Sciences. 2004; 5(2):37-47.
Zloh, Mire; Gibbons, Simon. 2004. "Molecular Similarity of MDR Inhibitors." Int. J. Mol. Sci. 5, no. 2: 37-47.