[ASC-media] Media release: Supercomputers work like test tubes

Felicity Jensz jensz at unimelb.edu.au
Mon Apr 7 03:49:28 CEST 2008

7 April, 2008
Supercomputers work like test tubes
The development of new drugs has been given a high-tech speed boost by
chemists at the Australian National University using a supercomputer.
The ability for drug molecules to donate or accept electrons, their redox
potential, is a significant indicator of how powerfully they work in our
bodies. Through improving the calculations of redox potentials chemists can
make better predictions for drug development.
³We have shown that the supercomputer results are as accurate as those
obtained from the laboratory ,² says Dr Mansoor Namazian of the Australian
National University and member of the ARC Centre of Excellence for Free
Radical Chemistry and Biotechnology.
³This method saves lots of time and resources², he adds, ³as we can take
many potential drugs and feed their chemical structures into a computer and
calculate which of those has the desired redox potential without having to
do all the time consuming experiments on all of them.²
The group used vitamin P, also known as Rutin, to successfully demonstrate
their method. It is a large compound with many known bioactivities.
³The ability to get such excellent agreement between theoretical and
experimental results using vitamin P², says the researcher leader Dr
Michelle Coote of the ANU and member of the ARC Centre of Excellence for
Free Radical Chemistry and Biotechnology, ³demonstrates the power of this
new method and also the potential for making drug discovery more targeted.²
The results for Rutin as well as for anti-cancer agents such as Chlorogenic
acid, Quercetin, and Coumestan have recently been published in international
journals such as Biophysical Chemistry.
Media contact: Dr Michelle Coote +61 (0)2 6125 3771
Felicity Jensz, felicity at freeradical.org.au, 0404804384
More information: www.freeradical.org.au <http://www.freeradical.org.au>
Images available on request

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