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.