New Insights Into Antibiotic Resistance

Researchers working with large-scale computer simulations have discovered a tiny change in molecular structure that may 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.

Until now, no experiments have been conducted to find how changes at the molecular level are causing this resistance. The new finding may be very useful in designing new drugs that are effective against the drug-resistant strain. It was discovered by Prof. Peter Coveny and co-workers from the University College London (UK) and Queen Mary, University of London (UK), using computer modeling techniques. The results of their work were published in the August 15, 2005, issue of a special theme issue of Philosophical Transactions of the Royal Society.

The researchers took experimental data gathered from other organisms to build computer models of the sites where drug molecules interact with an organism's protein molecules. Then they ran simulations and visualized what happens when a drug molecule approaches each site for both normal and drug-resistant strains of S pneumoniae. The simulations and visualizations exploited highly scalable parallel code, running on the UK's national supercomputing facilities.

Prof. Coveny and his colleagues could see that a very small but subtle difference in structure beween the normal and drug-resistant strains was to blame for the drug resistance. In the normal strain, a drug molecule binds tightly to the site, but in the drug-resistant strain, it approaches and then drifts slowly away. The researchers believe this finding may point the way to new drugs that can combat disease.





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