VR tool brings new hope for COVID-19 drug design

According to researchers at Bristol University, their newly developed tool could help scientists around the world to design and test drug leads by showing how the potential drugs would fit into the SARS-CoV-2 enzyme, known as the main protease (Mpro). 

Molecules that stop the protease from working (enzyme inhibitors) stop the virus reproducing, and so could be effective drugs. Researchers across the world are working to find such molecules. A key predictor of a drug's effectiveness is how tightly it binds to its target. 

The Bristol team are said to have developed a framework for interactive ‘molecular dynamics’ simulations. It is an open source network, named ‘Narupa’, which uses readily available VR equipment.

For the study, published in the Journal of Chemical Information and Modeling, the Bristol team said it created a 3D model structure of the SARS-CoV-2 Mpro and used interactive molecular dynamics simulations (iMD-VR) to ‘step inside’ it and visualise molecules binding to the enzyme in atomic detail. 

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“Our iMD-VR tools will be a valuable resource, enabling virtual collaboration for the international drug discovery community, helping to predict how potential drug leads bind to SARS-CoV-2 targets,” said lead study author Professor Adrian Mulholland from Bristol’s School of Chemistry. “An exciting aspect is that it also allows researchers to collaborate in new ways: using cloud computing, they can tackle a drug discovery problem together at the same time when they are in different locations - potentially even in different countries - working simultaneously in the same virtual molecular environment.”

The study was supported by grants from the EPSRC, the Royal Society and the British Society for Antimicrobial Chemotherapy. Cloud credits were provided by the Oracle for Research.