Large-scale computer simulations have pinpointed a tiny change in molecular structure that could account for drug resistance in Streptomices pneumoniae, the organism that causes childhood pneumonia and claims 3.5 million lives a year, mainly in developing countries. Such knowledge could be invaluable in designing new drugs that are effective against the drug resistant strain.
Experiments to find out how changes at the molecular level are causing this resistance are difficult and, so far, have not been done. Now, however, Peter Coveney and co-workers from UCL and Queen Mary, University of London have investigated the problem using computer modelling techniques. Their findings are amongst several outputs of the UK e-Science programme that are discussed in a special Theme Issue of Philosophical Transactions of the Royal Society A* which is published on 15 August.
They took experimental data gathered from other organisms to build computer models of the sites where drug molecules interact with an organism’s protein molecules. They then ran simulations and visualised what happens when a drug molecule approaches each site for both normal and drug-resistant strains of S. pneumoniae.
Judy Redfearn | alfa
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