A multinational research team including domestic researchers has succeeded in creating artificial protein structures using artificial intelligence (AI).

On the 20th, the Ministry of Science and ICT announced that a research team led by Professor Sangmin Lee of the Department of Chemical Engineering at POSTECH, through joint research with Professor David Baker of the University of Washington in the United States, winner of the 2024 Nobel Prize in Chemistry, has developed a design principle for protein structures that self-assemble like viruses. The research results have been published in the leading academic journal Nature.

In the bio and medical fields, there has recently been growing interest in “next-generation drug delivery technologies” that can deliver anticancer drugs or genetic materials precisely to desired sites in the body. Among the core materials attracting attention is the “protein nanocage.” A protein nanocage is a hollow structure made of proteins. Because its interior is empty, it can be used like an “ultra-small carrier capsule” that safely transports therapeutic substances such as drugs or genetic materials to target locations. It is also likened to a “delivery box” inside cells.

Until now, technologies for designing protein nanocages have focused on creating “perfectly symmetric structures.” As a result, there have been limitations in the size of structures that can be formed from proteins, and their shapes have remained simple.

The research team focused on the principle by which viruses in nature form large shell structures. Viruses create spherical structures, like a soccer ball, by arranging proteins with slightly different positions and angles. The researchers concluded that the key to enlarging the viral shell lies in the “angles” and “curvature” between protein blocks. If proteins are arranged too flat, the structure does not close completely; conversely, if they curve excessively, only small structures can be formed.

The team used a “trimer,” a cluster of three proteins, as the basic block and designed new connection structures using AI-based protein design tools. They enabled the same protein to interlock at slightly different angles depending on its position. Just as a soccer ball’s surface is composed of pentagonal and hexagonal panels, the proteins were induced to form different arrangements and self-assemble into a large dome-shaped shell.

In this way, they implemented a large structure similar to that of a virus using only artificial proteins. The researchers expect that this technology can be widely applied in the future to the development of “customized drug carriers” that deliver anticancer drugs or gene therapies precisely to specific sites in the body, as well as to next-generation vaccine platforms.

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