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Cancer bound
Date:11/2/2012

NA much better than the four and three-ringed structures of the other PAHs that were examined.

Knowing which lesions are the most repair resistant could play an important role in preventative medicine, said Broyde, as individuals harboring them could be counseled to avoid further exposure, particularly in the case of smokers.

The atomic-level visualizations Broyde's lab simulated explained data gathered from experiments that are carried out in Geacintov's lab, including synthesis of the damaged DNA, measurements of its stability, and investigations of the relative NER susceptibility of lesion-containing DNA in human cells.

"Without experiments they wouldn't have anything to model and without modeling it would be very hard for us to understand what we are measuring," Geacintov said.

Some of the most important results came from DNA melting experiments, where a specific sequence of double-stranded DNA was synthesized with a known lesion and then heated up until the strands separated. The more stable the DNA, the higher the temperature at which it melted. The most stabilizing lesion melted nearly 10 degrees higher than the melting temperature of DNA with no lesions; this lesion was the most repair-resistant in experiments and also most stabilizing according to molecular simulations.

To compute the raw data (coordinates of structures as a function of time) for the analyses and visualizations, the Broyde lab used the Longhorn, Lonestar and Ranger high-performance computing resources at the Texas Advanced Computing Center as well as other systems in the Extreme Science and Engineering Discovery Environment (XSEDE).

Uncovering the stabilizing properties that allow some lesions to evade NER and initiate cancer could help develop better chemotherapeutic drugs to fight the disease, according to Broyde and Geacintov.

For example, the widely used chemotherapy drug, Cisplatin, attacks the DNA of cancerous cells, int
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Contact: Aaron Dubrow
aarondubrow@tacc.utexas.edu
512-475-9439
University of Texas at Austin, Texas Advanced Computing Center
Source:Eurekalert  

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