CSIRO’s Dr Aaron Thornton said proteins and a small group of chemically unresponsive elements, known as the noble gases, were the subject of the project.
“Proteins play an essential role regulating a body’s tissues and organs,” Dr Thornton said.
“Haemoglobin, for instance, is the protein that carries oxygen from the lungs to where exactly in the body it’s needed.
“We took a massive online database of 140,000 protein structures and used computer modelling to show how noble gases would interact with them at the molecular level.”
While it’s been known through various preclinical studies that noble gases such as helium, neon, argon, krypton, and especially xenon have biological effects that could lead to medical discoveries, what exactly they do to the body and how they do it remain largely a mystery.
“Until recently doing this would have required researchers to take a protein and see what chemicals affect it,” Professor Dave Winkler from CSIRO and the Monash Institute of Pharmaceutical Sciences said.
“A laborious, time consuming and extremely expensive process.
“Computer modelling though has allowed us to reverse the focus: take a chemical – the noble gases in this case – and see where it ends up meshing with a human protein.
“It’s allowed us to bring this complex biochemistry into sharp focus and turned biomedical ‘pin the tail on the donkey’ into millions of potential leads instead.
“Researchers can now take these leads and see if they can turn them into medical breakthroughs.
“Each simulation has a million energy grid points and over 20TB of raw data was generated during the project.”
So far CSIRO and Air Liquide Healthcare have found links that could potentially open up new research directions on new medical applications in a broad range of medical fields covering the central nervous system, inflammatory or metabolic disorders.
“This is only the start,” added Dr Thornton.
“We’ve created an intuitive, interactive online visualisation platform to help medical researchers interact with the data and make their own discoveries.
“It’s an example of how CSIRO partners with industry to address research challenges, and help create a better future for everyone.”
The research has been published in medicinal chemistry journal ChemMedChem.
