Supercomputer identifies hepatitis drug for COVID-19 treatment

Using the MOGON II supercomputer, researchers from Johannes Gutenberg University Mainz have identified potential drugs to be used to treat COVID-19.

Whilst searching for a drug to treat COVID-19, the MOGON II supercomputer has identified multiple drugs approved for treating hepatitis C.

Searching for a COVID-19 treatment

In their paper recently published by the World Health Organization (WHO), researchers explain how they simulated the way that about 42,000 different substances bind to certain proteins of SARS-CoV-2 and thereby inhibit the penetration of the virus into the human body or its multiplication.

“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 of the Johannes Gutenberg University Mainz Institute of Pharmacy and Biomedical Sciences, lead author of the study.

Efferth continued: “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.”

The research team made more than 30 billion single calculations within two months and 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.

What is the MOGON II?

MOGON II is one of the most powerful supercomputers in the world. In October 2017, Johannes Gutenberg University Mainz (JGU) put the second phase of MOGON II into operation. With a computational performance of two petaflops (2,000,000,000,000,000 arithmetic operations per second) it comes in at number 65 on a list of the 500 fastest computers.

The investment of €10.6m by state government, federal government, Johannes Gutenberg University Mainz, and the Helmholtz Institute Mainz (HIM) has enabled Johannes Gutenberg University Mainz to construct an 1,876-node supercomputer. 822 of said nodes are each equipped with two 10-core Broadwell processors and 1,046 nodes are equipped with two 16-core Skylake Intel processors.

More than 49,000 cores are linked between nodes in a 50 Gbps Intel Omni-Path network and connected to a storage system with 7.5 petabytes of usable capacity. MOGON II is operated jointly at Johannes Gutenberg University Mainz by the Center of Data Processing (ZDV) and the Helmholtz Institute Mainz (HIM).

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