In China, scientists said they found potential drugs to fight the COVID-19 virus. This was done after determining the basis of the coronavirus protease structure. Rao Jihe and Yang Haitao from the Shanghai Institute of Advanced Immunochemical Research researched to determine the crystal structure of Mpro. This is the most important fragment of COVID-19, and it provides replication and transcription of the virus, which makes the enzyme an attractive target for antiviral drugs.
Researchers believe that drugs that can help fight coronavirus should have an enzyme-specific formula. To prove this fact, they compiled a model for the combined creation of a drug based on a calculated structure, a virtual screening of drugs.
Artificial intelligence helped in the design of drugs, their mechanism of action was determined based on the action of inhibitor No. 3, after which the crystal structure of the virus COVID-19 Mpro in combination with this compound was determined. Thus, the first three-dimensional structure of the COVID-19 virus was created.
Scientists have analyzed over ten thousand compounds. Among them were approved drugs, and potential candidates, and active pharmacological compounds. Six of them inhibited Mpro with specific values. The ebselen compound also showed promising antiviral activity in cell assays.
Scientists have been able to prove that the combination of the convergence of structural design, certain antiviral drugs, virtual screening and a high-performance method for identifying pathologies or factors of its development is currently one of the most effective methods for finding a solution to effective treatment of patients from COVID-19.
This method can significantly accelerate the search for potential drugs with the clinical potential to combat new emerging infectious diseases in which there are currently no special drugs and vaccines.