Since the coronavirus crisis began, research centers around the world are investing all their efforts in finding effective treatments, and also a vaccine, against the new SARS-CoV-2 coronavirus.
So far, some compounds have been screened for potentially promising drugs, and two of them have started human clinical trials in China. To this end, technology is one of our best allies, and increasingly sophisticated supercomputing can handle vast amounts of data, saving scientists work (and, above all, time).
Now an IBM supercomputer has been able to simulate 8,000 compounds in a few days and have identified 77 compounds that have shown potential to damage SARS-CoV-2’s ability to dock and infect host cells.
But, first, a brief biological explanation: the virus that causes COVID-19 has proteins on its surface with a very specific affinity with other cells in our lung alveoli, the receptors for the human angiotensin-converting enzyme 2 or ACE2. Through this affinity, and through a process similar to a key entering a lock, the virus enters our cells. Well, up to 77 compounds, according to IBM, could alter this key-lock affinity to prevent the virus from ‘spilling’ its RNA into cells, thus preventing it from affecting our body.
Researchers can study cultures of the virus in the laboratory and see how they react to the introduction of new compounds, but this can be a slow process without a computer that can perform digital simulations. Instead, computer simulations can quickly examine how different compound variables react with different viruses. Each of these individual variables can be made up of millions or even billions of unique pieces of data. This creates the need for multiple combinations ; an arduous process that can be made automatic and fast using basic hardware.
In the image above we can see a model in which a chemical compound (in gray) has the potential to bind to the SARS-CoV-2 protein (in sky blue) to prevent it from attaching to the ACE2 receptor (in purple).
Summit, an ally to fight against the coronavirus
The supercomputer in question is named Summit. Summit’s promising results for treating COVID-19 have been published in a scientific paper authored by Jeremy Smith, director of the Center for Molecular Biophysics at the University of Tennessee: ” Our results do not mean that we have found a cure or treatment for COVID-19 . However, we are very hopeful that our computational findings will inform future studies and provide a framework that experimenters will use to further investigate these compounds. Only then will we know if any of them exhibit the characteristics necessary to mitigate this virus. “. Thus, Summit gave researchers its massive data processing power that gives it more powerful performance than a million high-end laptops.
Summit was named the world’s most powerful supercomputer in 2018. In the past, Summit has helped drive research to help understand the origins of the universe; the opioid crisis and how humans could land on Mars, among other research.
