As coronavirus pandemic continues with infections continuing to rise across the world, including in India, scientists are still searching for a cure to the COVID-19. IBM’s supercomputer Summit, the world’s most powerful one, has also been utilised in search for drugs that might be most effective against the virus.
According to an announcement, the researchers at US Department of Energy’s Oak Ridge National Laboratory (ORNL) have used IBM Summit to explore a possible cure for the virus. The Summit has already identified 77 small-molecule drug compounds, which could help in the fight against the SARS-CoV-2 coronavirus that is responsible for the pandemic.
However, given the exact structure of the virus is still not clear, scientists do caution that they will need more research and experiments to verify and confirm which chemicals will be able to fight the virus. Right now, what this research reveals are the ‘promising’ candidates against the virus.
“Summit was needed to rapidly get the simulation results we needed. It took us a day or two whereas it would have taken months on a normal computer. Our results don’t mean that we have found a cure or treatment for the Wuhan coronavirus. We are very hopeful, though, that our computational findings will both inform future studies and provide a framework that experimentalists will use to further investigate these compounds,” Jeremy Smith, director of the UT/ORNL Center for Molecular Biophysics said in a press statement.
So why the IBM Summit in the fight against coronavirus?
Given this is a pandemic and time is of essence, scientists needed to work quickly, far quicker than traditional methods of studying the virus in a lab. For scientists, they need quickly identify exactly how this virus works and what are the weak points and which drugs would prove most effective.
With Summit, scientists were able to run computer simulations to see how different variables react with different viruses, though it can result in billions of data points. For such complex simulations, a supercomputer is what provides the fastest turnaround.
In this case, two researchers “performed simulations on Summit of more than 8,000 compounds to screen for those that are most likely to bind to the main ‘spike’ protein of the coronavirus, rendering it unable to infect host cells,” according to the statement. The results have been published on ChemRxiv.
What did the results from IBM Summit show?
Researcher Micholas Smith built a model of the coronavirus’ spike protein, also called the S-protein. This is based on early studies of the structure. With the supercomputer, he simulated the different compounds docking to the S-protein spike of the coronavirus to determine if any of them might prevent the spike from sticking to human cells.
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“Using Summit, we ranked these compounds based on a set of criteria related to how likely they were to bind to the S-protein spike,” Micholas Smith said. The team found 77 small-molecule compounds, such as medications and natural compounds, which could be of value. In the simulations, these compounds bind to regions of the spike and could prevent entry into the human cells for the coronavirus.
The scientists have said they will run the computational study again. This is because a highly accurate S-protein model of the COVID-19 was released in Science. This may change the ranking of the chemicals likely to be of most use, according to the researchers.
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