Supercomputers help scientists design more powerful antioxidants

New custom-designed antioxidants, modelled using supercomputers and quantum chemistry, to improve protection against life-threatening diseases

Supercomputer modelling holds the key to keeping potentially deadly age-related illnesses such as Alzheimer’s, diabetes, cancer and heart disease at bay, according to Australian scientists.

A research team, led by Professor Leo Radom from the University of Sydney’s School of Chemistry and Dr Amir Karton from the University of Western Australia, used sophisticated quantum chemistry and supercomputers to design improved antioxidants believed to stave off these diseases.

Antioxidants work by scavenging free radicals and other oxidative species, preventing them from causing damage to the body’s tissues and organs.

The research team, along with Professor Michael Davies and Dr David Pattison from the Heart Research Institute, studied “carnosine”, an antioxidant found in meat, fish and eggs, and investigated its ability to scavenge the oxidant, hypochlorous acid.

This oxidant, when used as part of the human immune system, can help fight off invading pathogens. But excessive levels of this acid in the wrong place at the wrong time have been linked to the development of heart disease, the scientists said.

“While most people consume wine, berries and chocolate for an antioxidant boost, we turned on our computers,” said Professor Radom. “The supercomputer modelling allows us to probe deeply into the molecular structure and helps us to understand why carnosine is such as effective antioxidant.

“Armed with this understanding, we are then able to design even better antioxidants.”

These research findings have led to several recommendations on how to improve the antioxidant capability of particular molecules and ultimately how to custom-design antioxidants for specific purposes in the fight against age-related diseases, the researchers said.

The work has been published in the current edition of scientific journal Nature Chemistry.

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Tags supercomputersuniversity of sydneyUniversity of Western Australiaquantum chemistrySchool of Chemistry

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