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

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


MEDIA RELEASE
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
 
---#---
 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://lists.asc.asn.au/pipermail/asc-media/attachments/20080407/13f1250f/attachment.html 


More information about the ASC-media mailing list