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Luteolin disrupts COVID-19 replication

Posted by Hugh on January 18, 2022, at 14:02:46

In the race to find potential treatments for SARS-CoV-2, the virus that causes COVID-19, researchers have often focused on how to disrupt the functional proteins on the virus's active binding site -- the spike that binds to human cells.

But using simulations, researchers at the Pritzker School of Molecular Engineering (PME) at the University of Chicago have found a different way to disrupt the virus: through compounds that bind at a previously unidentified distant binding site (far from the main active site) of one of the virus' proteins, thereby destabilizing it and inhibiting its ability to replicate.

They also found that an existing natural compound, luteolin, interacts in this way with the SARS-CoV-2 virus.

"Many studies look at how well drugs fit within the active site of the protein, but we are looking at all the places where drugs could possibly bind," de Pablo said. "Because we examined in detail all such sites, we found this new allosteric mechanism and a potential new way to interfere with the disease."

The researchers found that a natural compound, luteolin, binds to the virus in this manner -- information that could help lead to new treatments for the virus. More specifically, they demonstrated that luteolin alters the protein-protein complex that is formed between the receptor binding domain (RBD) of SARS-CoV-2 and the angiotensin-converting enzyme 2 (ACE2), which is crucial for viral entry and subsequent replication.

The group is continuing to examine the mechanisms of different sets of drugs on different proteins, with the goal of creating a complete landscape of molecular targets.

"We are getting better and faster at systematically finding drugs to treat this virus," de Pablo said. "We are accelerating discoveries, and we are not too far from finding drugs that will be new, different, and effective. That's going to be extremely important as this virus continues to mutate and evolve."

Citation: "Molecular characterization of COVID-19 therapeutics: luteolin as an allosteric modulator of the spike protein of SARS-CoV-2," Alvarado et. al, September 15, 2021, Molecular Systems and Design Engineering. DOI:

Funding: National Science Foundation, Department of Defense, University of Chicago

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