Interactive virtual reality emerges as a new tool for drug design against COVID-19

Bristol scientists have demonstrated a new virtual reality [VR] technique which should help in developing drugs against the SARS-CoV-2 virus - and enable researchers to share models and collaborate in new ways. The innovative tool, created by University of Bristol researchers, and published in the Journal of Chemical Information and Modeling, will help scientists around the world identify anti-viral drug leads more rapidly.

A SARS-CoV-2 enzyme known as the main protease (Mpro) is a promising target in the search for new anti-viral treatments. Molecules that stop the main protease from working - called 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; knowing how a drug fits into the protein helps researchers design changes to its structure to make it bind more tightly.

Professor Adrian Mulholland from Bristol's School of Chemistry and the study's lead author explained: "We've shown that interactive virtual reality can model how viral proteins and inhibitors bind to the enzyme. Researchers can use this tool to help understand how the enzyme works, and also to see how potential drugs fit into the enzyme. This should help design and test new potential drug leads. We are sharing these models with the whole community."

The Bristol team have developed a virtual framework for interactive 'molecular dynamics' simulations. It is an open source software framework, called Narupa, which uses readily available VR equipment.

In this study, the Bristol team created a 3D model structure of the SARS-CoV-2 Mpro and used interactive molecular dynamics simulations in VR (iMD-VR) to 'step inside' it and visualise molecules binding to the enzyme, in atomic detail. Results showed that users were able to show how a drug molecule fits within the enzyme.

Professor Mulholland added: "There are currently many efforts globally aimed at identifying drug leads for COVID-19. 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. 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 in they are in different locations - potentially even in different countries - working simultaneously in the same virtual molecular environment."

"Computational modelling of how drugs bind to the SARS-CoV-2 spike protein has been critical in advancing the global fight against the pandemic. Narupa takes that modelling to an entirely new level with molecular dynamics simulations in virtual reality," said Alison Derbenwick Miller, Vice President, Oracle for Research. "We are delighted that Oracle's high-performance cloud infrastructure supported the development of this innovative framework, and is now helping to advance globally-connected efforts to defeat COVID-19. Growing a connected community of cloud-powered researchers is exactly what Oracle for Research was designed to do."

Helen M Deeks, Helen M Deeks, Helen M Deeks, Rebecca K Walters, Jonathan Barnoud, David R Glowacki, Adrian J Mulholland.
Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease.
J. Chem. Inf. Model. 2020. doi: 10.1021/acs.jcim.0c01030

Most Popular Now

MEDICA 2024 + COMPAMED 2024: Adapted Hal…

11 - 14 November 2024, Düsseldorf, Germany. The final preparations for MEDICA 2024 and COMPAMED 2024 in Düsseldorf have begun. A total of more than 5,500 exhibitors from approximately 70 countries...

AI does Not Necessarily Lead to more Eff…

The use of artificial intelligence (AI) in hospitals and patient care is steadily increasing. Especially in specialist areas with a high proportion of imaging, such as radiology, AI has long...

Commission Joins Forces with Venture Cap…

The Commission has launched a Trusted Investors Network bringing together a group of investors ready to co-invest in innovative deep-tech companies in Europe together with the EU. The Union's investment...

Why the NHS is Seeking to Make Media Ser…

Opinion Article by Dean Moody, Healthcare Services Director, Airwave Healthcare. Tim Kelsey and Martha Lane Fox called for WiFi to be made available free of charge throughout the NHS back in...

An AI-Powered Pipeline for Personalized …

Ludwig Cancer Research scientists have developed a full, start-to-finish computational pipeline that integrates multiple molecular and genetic analyses of tumors and the specific molecular targets of T cells and harnesses...

Wearable Cameras Allow AI to Detect Medi…

A team of researchers says it has developed the first wearable camera system that, with the help of artificial intelligence (AI), detects potential errors in medication delivery. In a test whose...

Philips and Medtronic Advocacy Partnersh…

Royal Philips (NYSE: PHG, AEX: PHIA), a global leader in health technology, and Medtronic Neurovascular, a leading innovator in neurovascular therapies, today announced a strategic advocacy partnership. Delivering timely stroke...

AI could Transform How Hospitals Produce…

A pilot study led by researchers at University of California San Diego School of Medicine found that advanced artificial intelligence (AI) could potentially lead to easier, faster and more efficient...

New AI Tool Predicts Protein-Protein Int…

Scientists from Cleveland Clinic and Cornell University have designed a publicly-available software and web database to break down barriers to identifying key protein-protein interactions to treat with medication. The computational tool...

Great Start for Ideas and Innovations: D…

8 - 10 April 2025, Berlin, Germany. From 15 October to 15 November 2024, the DMEA invites experts from business, science, politics and practice to actively participate in shaping the congress...

Start-Ups will Once Again Have a Starrin…

11 - 14 November 2024, Düsseldorf, Germany. The finalists in the 16th Healthcare Innovation World Cup and the 13th MEDICA START-UP COMPETITION have advanced from around 550 candidates based in 62...

AI for Real-Rime, Patient-Focused Insigh…

A picture may be worth a thousand words, but still... they both have a lot of work to do to catch up to BiomedGPT. Covered recently in the prestigious journal Nature...