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January 30, 2021 /--- Previous studies have shown that the antiviral drug redoxevir has become a promising candidate in the treatment of SARS-CoV-2.
the virus's ability to replicate, but its exact mechanism remains a mystery.
at the University of Chicago's Pritzker School of Molecular Engineering (PME) used advanced computational simulations to reveal the drug's role at the molecular level.
they also found that two drugs that worked in a similar way, libavirin and favirvir, did not work well in combination with the virus.
, who led the study, said: "It is important to understand the role of Redshwe at the molecular level.
now we see that it is effective, while other drugs are less effective and can guide future efforts to treat COVID-19.
results were published recently in the journal ACS Central Science.
(Photo Source: www.pixabay.com) Redshwe's role is to destroy the RNA polymerase of SARS-CoV-2, a key enzyme for virus self-replication.
when this enzyme is destroyed, the virus does not reproduce and spread in the body.
but in patients, the drug produces a variety of results.
some clinical trials have shown that patients who receive the drug recover faster and have higher mortality rates, while others have shown that the drug does not reduce mortality or hospital stay.
pandemic began, de Pablo and his team have been using advanced computational simulations to study different proteins that allow viruses to replicate or infect cells.
they have also studied key drug candidates already used to treat other diseases that can be re-used to suppress those processes in SARS-CoV-2.
these simulations take months of extremely powerful calculations and eventually reveal what happens at the molecular level.
To better understand how treatments destroy RNA polymerases, de Pablo and his team simulated the enzyme's interactions with three available drugs designed to suppress the enzyme: redshivir, libavirin, and faviravi.
found that Remshivir was firmly associated with the virus, but the combination of Libawelin and Favilavi was ineffective.
they also found that Remshivir disrupts the stability of the virus's protein complex and reduces its ability to replicate.
current simulations suggest the drug should work at the molecular level, so scientists can focus on finding better strategies to release the drug more effectively, said De Pablo.
previously, the team used computational analysis to reveal how the drug Ibupro binds to the virus's main protease or MPro.
, the team is also studying the workings of different drugs on different proteins, with the aim of creating a complete picture of molecular targets.
the virus hasn't gone away, it's actually starting to mutate," de Pablo said.
the search for the best treatment and the best treatment must continue.
(Bioon.com) Source: Remdesivir disrupts COVID-19 virus better than other similar drugs: study Original source: Fabian Byléhn et al, Modeling the Binding Mechanism of Remdesivir, Favilavir, and Ribavirin to SARS-CoV-2 RNA-Dependent RNA Central Science (2021). DOI: 10.1021/acscentsci.0c01242