Using the powerful MOGON II supercomputer operated by JGU and the Helmholtz Institute Mainz, the researchers made more than 30 billion single calculations within two months
An astronaut in the colors of the German first division Bundesliga football club Borussia Dortmund is painted as a graffiti on a wall in the stadium Signal Iduna Park in Dortmund, Germany. Pic/AFP
Several drugs approved for the treatment of hepatitis C viral infection have been identified as potential candidates against COVID-19 caused by the SARS-CoV-2 coronavirus, according to a study based on extensive calculations using supercomputer simulations.
Researchers from Johannes Gutenberg University Mainz (JGU) in Germany simulated the way that about 42,000 different substances listed in open databases bind to certain proteins of SARS-CoV-2, and thereby inhibit the penetration of the virus into the human body or its multiplication. Using the powerful MOGON II supercomputer operated by JGU and the Helmholtz Institute Mainz, the researchers made more than 30 billion single calculations within two months.
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They found that compounds from the four hepatitis C drugs simeprevir, paritaprevir, grazoprevir, and velpatasvir have a high affinity to bind SARS-CoV-2 very strongly and may therefore be able to prevent infection. "This computer simulation method is known as molecular docking and it has been recognised and used for years. It is much faster and less expensive than lab experiments," said Professor Thomas Efferth from JGU, lead author of the study published in the Bulletin of the World Health Organization. "As far as we know, we were the first to have used molecular docking with SARS-CoV-2. And it is fantastic news that we have found a number of approved hepatitis C drugs as promising candidates for treatment," Efferth said.
The results are also supported by the fact that both SARS-CoV-2 and the hepatitis C virus are a virus of the same type, a so-called single-stranded RNA virus, explained Efferth. According to the researchers, a natural substance from the Japanese honeysuckle (Lonicera japonica), which has been used in Asia against various other diseases for some time now, might be another strong candidate against SARS-CoV-2. "Our research results now need to be checked in laboratory experiments and clinical studies," said Efferth. Molecular docking had already been used successfully in the search for active substances against the coronaviruses MERS-CoV and SARS-CoV, he added.
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