Due to the method of computer modeling for molecular “docking” (faster and cheaper than laboratory tests) was found promising drugs, says Liga.net.
The calculations on a supercomputer MOGON II of the Mainz Gutenberg University (JGU) has identified substances that may be potential drugs against the coronavirus SARS-CoV-2. This is stated in the press release of the Helmholtz Institute, who also published the world health organization.
Two months, the scientists simulated the process of adhesion of molecules of about 42 000 substances from open database with specific areas of the viral particles. Through this process, you can pick up those molecules, which will block the penetration mechanism of the pathogen in the cells of the body.
For the period of the calculations was checked about 30 billion variants of molecular docking (the clutch, which is above) with the spike glycoprotein of coronavirus, nucleocapsid protein and enzyme 2 o-ribose methyltransferase.
The researchers found that several compounds, including substances of the four drugs for hepatitis C (simeprevir, paritarias, grotpeter and valparasio), can “very much” to associate the active area of the viral particles.
“We found a number of approved drugs for hepatitis C as the most promising candidates for the treatment. Our findings confirmed that SARS-CoV-2, and hepatitis C virus is a single stranded RNA virus. The results now need to test in laboratory experiments and clinical studies,” says the study’s lead author, Professor Thomas Effert.
According to scientists, the substance of Japanese honeysuckle (Lonicera japonica) can also be “another strong candidate against SARS-CoV-2”.
Effert recalled that molecular docking was successfully used during the search for active compounds against coronaviruses MERS-CoV and SARS-CoV, and since then, computing power has greatly stepped forward.
In March, a project of the Stanford University Folding@home began to seek funds against COVID-19 and urged users to connect their PCs to help. A month later, the total potential of this project surpassed the 500 best supercomputers of today.