Health
Supercomputer simulations present potential actives against coronavirus
Color scanning electron micrograph of SARS-CoV-2 virus. Credit: NIAID
Several drugs approved for the treatment of hepatitis C virus infection have been identified as potential candidates for COVID-19, a new disease caused by the SARS-CoV-2 coronavirus. This is the result of extensive computational work at the Johannes Gutenberg University Mainz (JGU) using the MOGON II supercomputer. One of the most powerful computers in the world, MOGON II is operated by JGU and Helmholtz Institute Mainz.
As explained by JGU researchers in a recent paper published on the World Health Organization (WHO) website, about 42,000 substances listed in the open database bind to specific proteins in SARS-CoV-2, It simulated a method of inhibiting the entry of viruses into the human body or its growth.
“This computer simulation method, known as molecular docking, has been recognized and used for many years. It’s much faster and cheaper than laboratory experiments,” says Professor Thomas Efferth of the JGU Institute of Pharmacy and Biomedical Sciences. ,the study. “To our knowledge, this is the first time we have used molecular docking with SARS-CoV-2, and we have found a number of approved hepatitis C drugs as potential candidates for treatment. Great news! “
Using the MOGON II supercomputer, researchers have made more than 30 billion single calculations within two months, and compounds of the four hepatitis C drugs simeprevir, paritaprevir, glazoprevir, and velpatasvir are SARS-CoV. It binds very strongly to -2 and thus can prevent infection.
“This is also supported by the fact that both SARS-CoV-2 and hepatitis C virus are the same type of virus, so-called single-stranded RNA viruses,” explains Efferth. Researchers say that the natural product of Japanese honeysuckle (Lonicera japonica), which has been used against other diseases in Asia for some time, could be another strong candidate for SARS-CoV-2. . “Our findings now need to be confirmed in laboratory experiments and clinical studies,” Efferth said, molecular docking has already been successful in the search for active substances against coronavirus MERS-CoV and SARS-CoV. Added that it is often used.
Onat Kadioglu et al, Identification of novel compounds against three targets of SARS CoV-2 coronavirus by combining virtual screening and supervised machine learning, World Health Organization (2020). DOI: 10.2471 / BLT.20.255943
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Supercomputer simulations show potential active substances against coronaviruses (May 5, 2020)
・ May 5, 2020
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