During the pandemic, scientists analyzed the structure and functions of coronavirus at the molecular level. They also identified one viral enzyme as a promising target for a drug.
The idea is to design a molecule to recognize and bind to the enzyme. Designing such a molecule would its activity and hence prevent the virus from producing new virus particles, stopping the spread of the virus.
Scientists from Uppsala University have successfully designed a molecule that inhibits the replication of coronaviruses. The molecule can potentially be used to develop a drug suitable for treating COVID-19.
In 2020, Uppsala scientists and the Drug Discovery and Development platform at Scilifelab started screening inhibitors of the enzyme. They identified molecules that can inhibit the enzyme’s activity using computer models.
This proved to be a fast way to discover starting points for the design of pharmaceuticals. Access to Swedish supercomputers has made it possible to evaluate several hundred million different molecules to find those that can bind to the enzyme. The molecules predicted by the models were then synthesized and tested in experiments.
Jens Carlsson, associate professor, and the article’s lead author said, “The most promising molecule shows the same ability to inhibit the replication of the new coronavirus as the active substance in Paxlovid, a combination drug recently approved for treating COVID-19. Our molecule works well on its own, and we have shown that the molecule is also effective against previously identified variants of the coronavirus.”
- Andreas Lutens, et al.; Ultralarge Virtual Screening Identifies SARS-CoV‐2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. Journal of American Chemical Society (2022). DOI: 10.1021/jacs.1c08402