About Careers Internship MedBlogs Contact us
Medindia LOGIN REGISTER
Advertisement

Virtual Reality: New Tool for Drug Design Against COVID-19

by Colleen Fleiss on November 12, 2020 at 11:50 PM
Font : A-A+

Virtual Reality: New Tool for Drug Design Against COVID-19

A new virtual reality/VR technique helps develop drugs against the SARS-CoV-2 virus, the virus that causes COVID-19, said Bristol scientists.

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.

Advertisement


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.
Advertisement

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."

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."

Source: Eurekalert
Advertisement

Advertisement
News A-Z
A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
What's New on Medindia
Monkeypox Outbreak: What it is, How Does it Spread & the Prevention
Seasonal Allergy Medications
How to Choose the Best Eczema-Friendly Moisturizer for Children?
View all
Recommended Reading
News Archive
Date
Category
Advertisement
News Category

Medindia Newsletters Subscribe to our Free Newsletters!
Terms & Conditions and Privacy Policy.

More News on:
Drug Toxicity Signature Drug Toxicity Drugs Banned in India Coronavirus Indian Namaste the Preferred Greeting over Conventional Handshake 

Most Popular on Medindia

A-Z Drug Brands in India Noscaphene (Noscapine) Sinopril (2mg) (Lacidipine) How to Reduce School Bag Weight - Simple Tips Turmeric Powder - Health Benefits, Uses & Side Effects Nutam (400mg) (Piracetam) Blood - Sugar Chart Accident and Trauma Care Find a Doctor Diaphragmatic Hernia

Disclaimer - All information and content on this site are for information and educational purposes only. The information should not be used for either diagnosis or treatment or both for any health related problem or disease. Always seek the advice of a qualified physician for medical diagnosis and treatment. Full Disclaimer

© All Rights Reserved 1997 - 2022

This site uses cookies to deliver our services. By using our site, you acknowledge that you have read and understand our Cookie Policy, Privacy Policy, and our Terms of Use