Promising discovery: a complex of hepatitis medications can block coronavirus

Thanks to the method of computer modeling of molecular “docking” (faster and cheaper than laboratory tests), promising drugs have been found, writes Liga.net.

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Computations on the MOGON II supercomputer at the University of Gutenberg Mainz (JGU) identified substances that could be potential drugs against the SARS-CoV-2 coronavirus. This is stated in a press release by the Helmholtz Institute, which was also published by the World Health Organization.

For two months, scientists modeled the process of linking molecules of about 42 substances from an open database with specific sections of viral particles. Thanks to this process, you can select those molecules that block the mechanism of penetration of the pathogen into the cells of the body.

During the calculation period, about 30 billion variants of molecular docking (the same linkage as above) with the glycoprotein spike of coronavirus, nucleocapsid proteins, and the enzyme 2'-ribose methyltransferase were tested.

The researchers found that several compounds, including those from four hepatitis C drugs (simeprevir, paritaprevir, grazoprevir and velpatasvir), could bind “very strongly” to the active zones of viral particles.

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“We have identified a number of approved hepatitis C drugs as promising treatment candidates. Our findings are supported by the fact that SARS-CoV-2, like the hepatitis C virus, is a single-stranded RNA virus. The results now need to be verified in laboratory experiments and clinical studies,” says lead author of the study, Professor Thomas Effert.

According to scientists, a substance from Japanese honeysuckle (Lonicera japonica) could also become “another strong candidate against SARS-CoV-2.”

Effert recalled that molecular docking was successfully used in the search for active substances against the MERS-CoV and SARS-CoV coronaviruses, and since then the computing power has taken a big step forward.

In March, the Stanford University project Folding @ home began to seek funds against COVID-19 and urged users to connect their PCs for help. A month later, the total potential of this project surpassed the 500 best supercomputers of our time.

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