Health
Interactive Virtual Reality Introduces New Drug Design Tool for COVID-19
Cartoon credit showing iMD-VR used to model how viral proteins bind to the major proteases of SARS-CoV-2: University of Bristol
Bristol scientists have demonstrated a new virtual reality [VR] It is a technology that should help develop drugs against the SARS-CoV-2 virus and requires researchers to share models and collaborate in new ways. Created by researchers at the University of Bristol Journal of Chemical Information and ModelingHelps scientists around the world identify antiviral leads more quickly.
SARS-CoV-2 enzyme Known as the main protease (Mpro), it is a promising target in the search for new antiviral therapies. Molecules that stop the action of major proteases, called enzyme inhibitors, stop the growth of the virus and can be effective drugs. Researchers around the world are working to find such molecules.Key predictors of medicineThe effectiveness of is how tightly it binds to the target. Knowing how a drug fits into a protein helps researchers design its structural changes to bind them more tightly.
Professor Adrian Malholland of the Bristol School of Chemistry and the lead author of the study explain: Interactive virtual reality You can model how viral proteins and inhibitors bind to enzymes. Researchers can use this tool to understand how enzymes work and see how potential drugs fit into the enzyme. This should help in the design and testing of new potential drug leads. We share these models throughout the community. “
The Bristol team has developed a virtual framework for interactive “molecular dynamics” simulations. This is an open source software framework called Narupa that uses out-of-the-box 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” and bind to enzymes. I visualized the molecules that do. Atom details. The results showed that the user was able to show how the drug molecule fits into the enzyme.
Professor Mulholland said: To the SARS-CoV-2 target. The exciting aspect is that researchers can collaborate in new ways. Cloud computing allows you to tackle drug discovery issues together, in some cases, when you are in different locations. Different countries — working in the same virtual molecular environment at the same time. “
“Computational modeling of how the drug binds to the SARS-CoV-2 spike protein was important in advancing the global battle against pandemics. Narpa takes that modeling to a whole new level. .. Molecular dynamics Allison Davenwick Miller, vice president of research at Oracle, said: -19. Growing a connected community of researchers in the cloud is exactly what Oracle for Research is designed to do. ”
Helen M. Dikes et al. Interactive molecular dynamics in virtual reality is an effective tool for docking flexible substrates and inhibitors to SARS-CoV-2 main protease. Journal of Chemical Information and Modeling (2020). DOI: 10.1021 / acs.jcim.0c01030
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University of Bristol
Quote: Interactive Virtual Reality is COVID-19 (2020, November 12, 2020) obtained from https://medicalxpress.com/news/2020-11-interactive-virtual-reality-emerges-tool on November 12, 2020. ) As a new tool for drag design.html
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