Study unveils novel methods for model drug binding

The research findings published in the journal PLOS ONE highlights the use of Virtual Reality (VR) in understanding how common medications work on a molecular level.

Several drugs are small molecules. In order to discover new drugs, finding molecules that bind to biological targets like proteins, is significant.

In the latest study, users applied VR in order ‘step inside’ the proteins and to manipulate them. The drugs bound to them in atomic detail, used interactive molecular dynamic simulations in VR (iMD-VR).

With this iMD-VR approach, researchers could further ‘dock’ drug molecules into proteins and were also able to accurately predict how the drugs bind. This process included drugs for flu and HIV.

Sources reveal, for the study, users were asked to bind drugs to protein targets such as influenza neuraminidase and HIV protease. The test further also revealed that users were able to precisely evaluate how drugs bind to their protein targets.

When drugs were pulled into the proteins, structures could be built, similar to those of the drug complexes found from experiments. Non-experts were also able to dock drugs into proteins effectively. This further also revealed that interactive VR could be used to accurately predict the process of new potential drugs binding to their targets.

The latest study also unveils how VR could be used in structure-based drug design, even by non-experts. The latest experiment uses VR equipment and an open source software framework, which can be applied by anyone.

The latest research has opened new ways of understanding model drug binding. The tools used in the study will be useful in development and design of new drugs.

“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,” commented Dr David Glowacki, Royal Society Senior Research Fellow in Bristol’s School of Chemistry and Department of Computer Science.