AI helps researchers block herpes virus by targeting single protein interaction

ANKARA

Washington State University (WSU) researchers have found a way to prevent herpes viruses from entering human cells by targeting a single weak point in a key viral protein.

The interdisciplinary team, using artificial intelligence (AI) and molecular simulations, identified one amino acid within the herpes virus’ fusion protein that is essential for the virus to merge with and infect host cells, according to a press release issued on Monday.

“Viruses are very smart,” said Jin Liu, the study’s corresponding author and a professor in WSU’s School of Mechanical and Materials Engineering. “There are a lot of interactions, but some are critical. We found one.”

To uncover the vital interaction, Liu and colleague Prashanta Dutta developed an algorithm to simulate thousands of amino acid interactions and used machine learning to determine the most significant ones.

After pinpointing the key amino acid, laboratory experiments led by Anthony Nicola from WSU’s Department of Veterinary Microbiology and Pathology showed that mutating that one component completely blocked the virus from entering cells.

“It was just a single interaction from thousands,” Liu noted. “If we had done this by trial and error, it could have taken years.”

The findings suggest a potential pathway for developing new antiviral therapies by disabling viruses before they can infect cells.

Researchers now aim to understand how this small mutation affects the full structure of the viral fusion protein.

“The next step is to see how this small interaction affects larger-scale structural changes,” Liu added.

The study was conducted by Liu, Dutta, Nicola, and PhD students Ryan Odstrcil, Albina Makio, and McKenna Hull. It was funded by the National Institutes of Health.