Supercomputer Simulations Identify Several Drugs as Potential Candidates Against COVID-19

Supercomputer Coronavirus Drugs

Several drugs approved for treating hepatitis C viral infection were identified as potential candidates against COVID-19.

Drugs used for curing hepatitis C might also help against COVID-19 / World Health Organization publishes paper presented by researchers from Mainz University.

Several drugs approved for treating hepatitis C viral infection were identified as potential candidates against COVID-19, the 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.

Reference: “Identification of novel compounds against three targets of SARS CoV-2 coronavirus by combined virtual screening and supervised machine learning” by Onat Kadioglu, Mohamed Saeed, Henry Johannes Greten and Thomas Efferth, 30 March 2020, Computers in Biology and Medicine.
DOI: 10.1016/j.compbiomed.2021.104359

5 Comments on "Supercomputer Simulations Identify Several Drugs as Potential Candidates Against COVID-19"

  1. Ken Swanson | May 9, 2020 at 9:15 pm | Reply

    I can’t help but wonder why any drug would be better than the side effect free antibodies that live in the blood plasma of those who have recovered from COVID-19. Why are we looking for drugs to fight the disease when we have so many people who have beaten it; and who are ready to share their antibodies through donating their blood. Is the search for a drug to do the same thing that antibodies do being mainly done for the economic rewards that will go to the creators of the treatment drug? Why, when recent uses of convalescent blood plasma have proven the efficacy of the method through curing critically ill patients who were on mechanical breathing devices, patients who had about a 20% chance of beating the disease? Even now, people are dying because North American health authorities will not accept the success of Chinese methods in curing COVID-19 through the use of Convalescent Plasma(CP). The current situation, in my opinion, is like a fire crew who are at the sight of the fire, but cannot use the new type of hose nozzles on their hoses because some agency like UL or CSA says they must be tested first before they can be used, even though they have been used elsewhere to effectively fight fires. So the medical teams (COVID’s firemen) can only watch the fire burn (and the patient’s die), because the “Powers that Be” cannot accept another country’s medical history of using CP, at the very least, to help the critically ill! Add to this that CP has been used since the late 1800’s, in the 1920’s to fight the Spanish Flu, and through out the rest of the 1900’s, and now there are many case studys come out of China, as it has helped critically ill people beat COVID-19 there. So why aren’t Canada and the U.S. doing more to use this proven method of fighting the current pandemic’s cause, rather than looking for wonder drugs to do the same, while people in Canada and the U.S.are dying for ANY help in healing themselves? I just can’t understand why this proven method is not being used as a therapy for the critically ill, who have nothing to lose, and so much life to be gained, while our countries continue to ‘test’ a proven method, and all the information is available through many sources, including different Chinese Medical Journals, the Lancet Journal, and many others have published their findings and methodology in PDF files online; which can be found through using google to search for “Convalescent Plasma studies” or “Convalescent Plasma use in China for COVID-19”. Can someone give me an actual reason for our failure to use this method NOW? It could be a long time until a vaccine is available. How can we answer to those who have lost loved ones, when we didn’t do everything that was possible because of our distrust of another country’s medical skills, and instead of learning from them, we would rather blame them for causing a pandemic that has been proven to have evolved naturally? What the heck is the matter with us?
    History of CP:

  2. Ken, I agree using antibodies could be beneficial for victims of this disease. The virus was lab created and it escaped from the Wuhan lab where they were studying bat Corona viruses. if you want to believe the fairy tale from China that it came from the wet market you’re free to do so. China is not the good guy in this pandemic.

  3. To the engineer: You must have some belief that Scitech is trying to remain true and factual with the stories on this site, or why else would you visit here? Did you look at the stories at: and at: It is well known that dogs are consumed in some areas of China; as the 2nd article suggests, the virus did not reach humans directly through bats without mutating while inside the intestines of feral dogs. The article is from Canada, and not China. Most of the documents of the Chinese use of CP were underwritten by western doctors and scientists, who translated them or had them translated from Chinese to English. I do not believe that the virus necessarily came from the Wet Market; anyone eating a feral dog with the mutated virus could have started the pandemic. There are many poor people in China who may have ingested the virus, and perhaps traveled to the area where the outbreak started before they were too sick to travel. One of the unusual characteristics of SARS-C0V-2 is the way that it attacks the intestines of it’s host, causing diarrhea, which is one of the first active symptoms of COVID-19. Regardless, none of this means that the medical community in China cannot be trusted either, but the studies I read were underwritten by North American doctors and scientists who, better than I, can understand the procedures used, and would not have signed their names to, if they suspected that the tests and cures were false. If you have any doubts of the effectiveness of CP, please read the article at: (US National Library of Medicine-National Institutes of Health)
    I know that the Chinese government sat on the news of the virus for over a week, and that a Chinese doctor broke the broadcast ban by releasing news of the outbreak, and also that he died in it, after working to treat the sick. Medical personnel in China are not without principles; my distrust of governments in general does not necessarily include international medical personnel, who put themselves in harms way to try to heal the sick and dying. My plea is to use an existant proven method to save the lives of people who have little hope to live without it. The world is going to have to work together, and put aside their distrust of people of other nations to do so; this applies to the pandemic, and to healing the environment when the virus is under control. If you read the history of CP, you can see that the method is not all that complicated; I am sure that North American Medical Personnel can see by reading case studies if the Chinese medical personnel were performing the procedure correctly. We need to forget all this distrust of each other, and get on with doing the right thing, which, in this case, is saving lives!

  4. Interesting work, but these guys are not the first to use docking on this virus. As soon as the stuctures were available, scores of groups were running docking on them.

  5. Theengineer. Have you been P4 lab in Wuhan ? How do you know the virus was made from Wuhan ? Of course, it is your right to write but not blaming other as criminal as such irresponsibly. Outbreak in Wuhan is a plot ordered by tRump to plant deadly and contagious virus to kill Chinese workers in massive scale part of tRump,’s trade war. It was engineering by American labs. So, tRump did say in public “its infection rate is low to Americans” at the time to pull out diplomats from Wuhan. tRump is carrying antibody so he can not be infected. A rapid mutation of the virus is uncontrolled that some members of inner circle of tRump are infected recently.

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