Journal
BIOORGANIC & MEDICINAL CHEMISTRY
Volume 19, Issue 3, Pages 1321-1327Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmc.2010.11.062
Keywords
Anti-malarial; Phosphonates; DOXP-reductoisomerase; Enzyme inhibitors; In silico docking; Saturation Transfer Difference NMR
Funding
- Beit Trust
- Rhodes University
- LIFElab
- South African Medical Research Council (MRC)
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The diethyl esters and disodium salts of a range of heteroarylcarbamoylphosphonic acids have been prepared and evaluated as analogues of the highly active DOXP-reductoisomerase (DXR) inhibitor, fosmidomycin. Computer-simulated docking studies, Saturation Transfer Difference (STD) NMR analysis and enzyme inhibition assays have been used to explore enzyme-binding and -inhibition potential, while in silico analysis of the DXR active site has highlighted the importance of including a well-parameterised metal co-factor in docking studies and has revealed the availability of an additional binding pocket to guide future drug design. (C) 2010 Elsevier Ltd. All rights reserved.
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