Researchers at the University of Bristol are pioneering the use of virtual reality (VR) as a tool to design the next generation of drug treatments.
The findings, published in the journal PLOS ONE describe how researchers used VR to understand how common medications work on a molecular level.
The commercially available influenza drug Tamiflu (highlighted by a glow) is shown bound to the viral protein it targets, neuraminidase (coloured in purple to yellow). A rendering of a user's VR headset and controllers is presented alongside the protein.
Credit: University of Bristol
Usage Restrictions: Single use only - for use with press release
Many drugs are small molecules, and discovering new drugs involves finding molecules that bind to biological targets like proteins.
In the study, users were able to use VR to 'step inside' proteins and manipulate them, and the drugs binding to them, in atomic detail, using interactive molecular dynamics simulations in VR (iMD-VR).
Using this iMD-VR approach, researchers 'docked' drug molecules into proteins and were able to predict accurately how the drugs bind. Among the systems studied were drugs for flu and HIV.
Professor Adrian Mulholland, from the University of Bristol's Centre for Computational Chemistry, and co-lead of the work, said: "Many drugs work by binding to proteins and stopping them working. For example, by binding to a particular virus protein, a drug can stop the virus from reproducing.
"To bind well, a small molecule drug needs to fit snugly in the protein. An important part of drug discovery is finding small molecules that bind tightly to specific proteins, and understanding what makes them bind tightly, which helps to design better drugs.
"To design new therapies, researchers need to understand how drug molecules fit into their biological targets. To do this, we use VR to represent them as fully three-dimensional objects. Users can then fit a drug within the 'keyhole' of a protein binding site to discover how they fit together."
In the study, users were set the task of binding drugs to protein targets such as influenza neuraminidase and HIV protease.
Tests showed that users were able to predict correctly how the drugs bind to their protein targets. By pulling the drug into the protein, they could build structures that are very similar to the structures of the drug complexes found from experiments.
Even non-experts were able to dock drugs into the proteins effectively. This shows that interactive VR can be used to predict accurately how new potential drugs bind to their targets.
The study shows how VR can be used effectively in structure-based drug design, even by non-experts. It uses readily available VR equipment and an open source software framework, so can be applied by anyone.
Professor Mulholland added: "An important aspect of the work is that the drugs, and their protein targets, are fully flexible: we model their structural changes and dynamics, and users can manipulate them interactively to find how drugs interact with their biological targets. This is a really exciting and powerful way to model drug binding. We have shown in this work that it gives accurate results. These tools will be useful in the design and development of new drugs."
Dr David Glowacki, Royal Society Senior Research Fellow in Bristol's School of Chemistry and Department of Computer Science, said: "Our results show that it is possible to unbind and rebind drugs from protein targets on a simulation timescale significantly shorter than the timescale of similar events observed using non-interactive molecular dynamics engines.
"It is also important to note that the full unbinding and rebinding events generated using iMD-VR were achieved by the users in less than five minutes of real time.
"Where non-expert users had trace atoms showing them the correct pose, all participants were able to establish a docking pose which was close enough to the starting structure to be scientifically considered redocked.
"Where no trace atoms were present, binding poses understandably had more variation, but users were still able to get within the same range of the accepted bound position for all three systems. These results were achieved within a single hour-long training session with each participant, demonstrating the usability of this VR framework."
This research was supported by funding from EPSRC and the Royal Society.
Adrian Mulholland | EurekAlert!
Organized chaos in the enzyme complex: surprising insights and new perspectives
06.07.2020 | Max-Planck-Institut für Entwicklungsbiologie
Gut bacteria improve type 2 diabetes risk prediction
06.07.2020 | Technische Universität München
Solar cells based on perovskite compounds could soon make electricity generation from sunlight even more efficient and cheaper. The laboratory efficiency of these perovskite solar cells already exceeds that of the well-known silicon solar cells. An international team led by Stefan Weber from the Max Planck Institute for Polymer Research (MPI-P) in Mainz has found microscopic structures in perovskite crystals that can guide the charge transport in the solar cell. Clever alignment of these "electron highways" could make perovskite solar cells even more powerful.
Solar cells convert sunlight into electricity. During this process, the electrons of the material inside the cell absorb the energy of the light....
Empa researchers have succeeded in applying aerogels to microelectronics: Aerogels based on cellulose nanofibers can effectively shield electromagnetic radiation over a wide frequency range – and they are unrivalled in terms of weight.
Electric motors and electronic devices generate electromagnetic fields that sometimes have to be shielded in order not to affect neighboring electronic...
A promising operating mode for the plasma of a future power plant has been developed at the ASDEX Upgrade fusion device at Max Planck Institute for Plasma...
Live event – July 1, 2020 - 11:00 to 11:45 (CET)
"Automation in Aerospace Industry @ Fraunhofer IFAM"
The Fraunhofer Institute for Manufacturing Technology and Advanced Materials IFAM l Stade is presenting its forward-looking R&D portfolio for the first time at...
With an X-ray experiment at the European Synchrotron ESRF in Grenoble (France), Empa researchers were able to demonstrate how well their real-time acoustic monitoring of laser weld seams works. With almost 90 percent reliability, they detected the formation of unwanted pores that impair the quality of weld seams. Thanks to a special evaluation method based on artificial intelligence (AI), the detection process is completed in just 70 milliseconds.
Laser welding is a process suitable for joining metals and thermoplastics. It has become particularly well established in highly automated production, for...
02.07.2020 | Event News
19.05.2020 | Event News
07.04.2020 | Event News
06.07.2020 | Health and Medicine
06.07.2020 | Social Sciences
06.07.2020 | Materials Sciences