News Release

Scientists with the help of computer modeling discover a substance that blocks coronavirus

Peer-Reviewed Publication

South Ural State University

South Ural State University (SUSU) scientists have proposed an innovative method for testing the effectiveness of medicines for coronavirus. According to the researchers, it is necessary to focus on the maximum coincidence of the ligand and the receptor. The results of the work have been published in the highly rated journal "Molecules" (Q1).


Despite the successful treatment regimens developed for coronavirus infection, the search for a cure for the disease continues. Now no drug could block the spread of the virus in the body. Scientists from all over the world are working on solving the problem.

Employees of the Research Laboratory for Computer Modeling of Medicines at South Ural State University are looking for effective substances against coronavirus. They may be contained in drugs at present used in the treatment of other diseases. The project is supported by a BRICS grant, and scientists from India, South Africa and Brazil are equally participating in it.

The most recent study by the international team examined the complementarity of RNA polymerase in SARS-CoV-2 (coronavirus) complexes with ligands. RNA polymerase is an enzyme that reproduces the genetic material of a virus. This is how the virus spreads throughout the body. It is assumed that drugs for coronavirus block RNA polymerase. Scientists have found that ligands (chemical compounds that possess pharmacological effects) must match the enzyme as much as possible in order for their action to be effective.

“The structures should be as close to each other as possible, in our case - to exclude the interaction of the virus RNA polymerase with human DNA. Our colleagues conducting research on the same topic focus on the energy of interaction. However, the relation of the electronic structure of the ligand to the electronic structure of RNA-dependent RNA-polymerase is more important,” said Vladimir Potemkin, Ph.D., head of the SUSU Laboratory for Computer Modeling of Medicines.

Scientists used the Protein Data Bank, a database of three-dimensional structures of proteins and polymeric acids, to obtain the structure of RNA polymerase. The researchers then calculated the electron density of the enzymes and the ligand favipiravir-RTP. This is the active form of the drug Fivapiravir used to combat viral infections. The following step was to analyze the intersection of the electron clouds of the ligand and the receptor. The programs implemented for computer analysis were created at SUSU.

Rendering to the results of the study, the maximum complementarity was recorded when the ligand coincided with the RNA. The findings can be used to predict biological activity and examine the mechanism of drug action. Also, in the publication, scientists presented an equation that can be used to test the effectiveness of the effects of other ligands on receptors.

Note that the team's work to discover effective remedies for coronavirus is not finished. In India, effective substances are being synthesized, in vitro tests will be carried out there, and their Brazilian colleagues will perform them in vivo. The mutability of the virus will be assessed by South African scientists. Once the potency of a potential drug has been proven, production can begin.


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