Redox potential calculations and drug discovery

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.

“We have shown that the supercomputer results are as accurate as those obtained from the laboratory ,” says Dr Mansoor Namazian of the Australian National University and member of the ARC Centre of Excellence for Free Radical Chemistry and Biotechnology.

“This method saves lots of time and resources,” he adds, “as 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.”

The group used vitamin P, a large compound with many known bioactivities, to successfully demonstrate their method.

“The ability to get such excellent agreement between theoretical and experimental results using vitamin P,” says the researcher leader Dr Michelle Coote of the ANU and member of the ARC Centre of Excellence for Free Radical Chemistry and Biotechnology, “demonstrates the power of this new method and also the potential for making drug discovery more targeted.”