Designed 'COVID-19 Therapeutics' Using a Supercomputer

Schematic diagram of the binding between the spike protrusion RBD protein (red) on the surface of the COVID-19 virus and the human cell surface hACE2 receptor protein (blue)

[Asia Economy Reporter Junho Hwang] Domestic researchers have developed artificial proteins that prevent the novel coronavirus (COVID-19) from infecting the human body using supercomputers. Unlike existing methods such as new drug development and drug repurposing, attention is focused on whether therapeutics designed to neutralize COVID-19 by protein engineering can be commercialized.

The Supercomputing and Big Data Center and the Core Protein Resource Center at Daegu Gyeongbuk Institute of Science and Technology (DGIST) announced on the 29th that they designed 11 types of therapeutic artificial proteins through atomic-level supercomputing simulations. The research team has also completed patent applications for the 11 candidate therapeutic artificial proteins.

These artificial proteins act by preventing the spike protein on the surface of the coronavirus from binding to the human cell receptor (hACE2) protein. This means neutralizing the infection of COVID-19 in the human body.

Unlike conventional new drug development and drug repurposing, these proteins were designed and developed using computer simulations. The research team designed the structures of 11 candidate therapeutic artificial proteins based on the structure of the COVID-19 spike protein receptor-binding domain (RBD) and the human cell hACE2 receptor protein through supercomputing calculations. They also completed computational scientific verification of structural, thermodynamic, and immunogenic stability. The team proceeded with the production of these proteins themselves, successfully producing 7 with high purity, and plans to complete production of the remainder soon. They also secured secondary structure stability, confirming mass and amino acid sequence integrity of the produced proteins.

The researchers demonstrated the binding constant between the produced proteins and the COVID-19 spike protein RBD through microscale thermophoresis experiments. The results showed that these proteins bind more strongly to COVID-19 than the human hACE2 receptor. Additionally, among the produced artificial proteins, the PEP9 protein was administered to six human cell lines (embryonic kidney, liver, brain immune, lung, kidney, lung cancer), and it was found to be non-toxic.

Center Director Iksoo Jang stated, "To verify the efficacy of the COVID-19 therapeutic candidate proteins developed by DGIST researchers, we plan to conduct BSL-3 level coronavirus experiments and preclinical trials soon." He added, "We have high expectations for the results of future efficacy analyses of the candidate therapeutic proteins against COVID-19 virus in cell lines, animals, and humans."

Schematic Diagram of Neutralization Action of Artificial Protein

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