Health-watchers – always on the lookout for more powerful antioxidants – are getting a little help from supercomputing.

Computer representation of Carnosine Source: ARC Centre of Excellence for Free Radical Chemistry and Biotechnology

Scientists from the ARC Centre of Excellence for Free Radical Chemistry and Biotechnology at the University of Sydney leveraged techniques from quantum chemistry and supercomputing to custom design molecules with improved antioxidant ability.

Lead researchers Professor Leo Radom from the University's School of Chemistry and Dr. Amir Karton from the University of Western Australia believe that these novel compounds hold the key to slowing the progression of age-related diseases, such as heart disease, cancer, diabetes, and Alzheimer's disease.

"While most people consume wine, berries and chocolate for an antioxidant boost, we turned on our computers! We were able to use supercomputers to improve the power of natural antioxidants and this may provide future benefit to the health industry," said Dr. Karton.

Chemically-speaking, an antioxidant is a molecule that inhibits the oxidation of other molecules. In the common vernacular, antioxidants help protect the body from disease-causing free-radicals. They are widely used as dietary supplements and hailed for their disease-fighting potential.

If asked to name some common antioxidants, most people could probably rattle off vitamins A, E and C with nary a thought. They might even cite the protective power of resveratrol or CoQ10, but this research out of Australia centers on carnosine, a specific type of antioxidant found in meat, fish and eggs.

Working with Michael Davies and David Pattison from the Heart Research Institute, the team investigated the ability of carnosine to scavenge the oxidant, hypochlorous acid. Normal amounts of hypochlorous acid work with the body's immune system to fight off invading pathogens, but too much of the substance is associated with the development of heart disease.

"The supercomputer modelling allows us to probe deeply into the molecular structure and helps us to understand just why carnosine is such an effective antioxidant. Armed with this understanding, we are then able to design even better antioxidants," said Professor Radom.

The work appears in the Journal of the American Chemical Society as well as the current edition of Nature Chemistry.

"Although we can't yet claim to have uncovered the fountain of eternal youth, our findings are one more step towards better treatments for ageing-related disease, which we hope will improve longevity and the quality of life in the future," said Dr. Karton.