Supercomputer simulations present potential active substances against coronavirus

May 05, 2020

Several drugs approved for treating hepatitis C viral infection were identified as potential candidates against COVID-19, a new disease caused by the SARS-CoV-2 coronavirus. This is the result of research based on extensive calculations using the MOGON II supercomputer at Johannes Gutenberg University Mainz (JGU). One of the most powerful computers in the world, MOGON II is operated by JGU and the Helmholtz Institute Mainz. As the JGU researchers explained in their paper recently published at the World Health Organization (WHO) website, they had 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. "This computer simulation method is known as molecular docking and it has been recognized and used for years. It is much faster and less expensive than lab experiments," said Professor Thomas Efferth of the JGU Institute of Pharmacy and Biomedical Sciences, lead author of the study. "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."

Using the MOGON II supercomputer, the reseachers 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. "This is 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 and added that molecular docking had already been used successfully in the search for active substances against the coronaviruses MERS-CoV and SARS-CoV.
-end-


Johannes Gutenberg Universitaet Mainz

Related Hepatitis Articles from Brightsurf:

Busting Up the Infection Cycle of Hepatitis B
Researchers at the University of Delaware have gained new understanding of the virus that causes hepatitis B and the ''spiky ball'' that encloses its genetic blueprint.

Liver cancer: Awareness of hepatitis D must be raised
Scientists from the University of Geneva (UNIGE) and the Geneva University Hospitals (HUG) have studied the most serious consequence of chronic hepatitis: hepatocellular carcinoma.

Hepatitis B: New therapeutic approach may help to cure chronic hepatitis B infection
Researchers at Helmholtz Zentrum München, Technical University of Munich (TUM) and the German Center for Infection Research (DZIF) have developed a novel therapeutic approach to cure chronic hepatitis B.

Anti-hepatitis medicine surprises
A new effective treatment of hepatitis C not only combats the virus, but is also effective against potentially fatal complications such as reduced liver functioning and cirrhosis.

Nanotechnology delivers hepatitis B vaccine
X-ray imaging shows that nanostructured silica acts as a protective vehicle to deliver intact antigen to the intestine so that it can trigger an immune response.

Checkmate for hepatitis B viruses in the liver
Researchers at Helmholtz Zentrum München and the Technical University of Munich, working in collaboration with researchers at the University Medical Center Hamburg-Eppendorf and the University Hospital Heidelberg, have for the first time succeeded in conquering a chronic infection with the hepatitis B virus in a mouse model.

How common is Hepatitis C infection in each US state?
Hepatitis C virus infection is a major cause of illness and death in the United States and injection drug use is likely fueling many new cases.

New strains of hepatitis C found in Africa
The largest population study of hepatitis C in Africa has found three new strains of the virus circulating in the general population in sub-Saharan Africa.

High stability of the hepatitis B virus
At room temperature, hepatitis B viruses (HBV) remain contagious for several weeks and they are even able to withstand temperatures of four degrees centigrade over the span of nine months.

Findings could lead to treatment of hepatitis B
Researchers have gained new insights into the virus that causes hepatitis B -- a life-threatening and incurable infection that afflicts more than 250 million people worldwide.

Read More: Hepatitis News and Hepatitis Current Events
Brightsurf.com is a participant in the Amazon Services LLC Associates Program, an affiliate advertising program designed to provide a means for sites to earn advertising fees by advertising and linking to Amazon.com.