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A chemotherapy medication originally developed to treat cancer might potentially be repurposed to inhibit the replication of the novel coronavirus and cure COVID-19, according to a study based on computer simulations and laboratory experiments.
The study, published in the journal PLOS Computational Biology, combined multiple computational methods that simulate drug-virus interactions from different, complimentary perspectives.
Using this hybrid approach, scientists from the Shenzhen Institutes of Advanced Technology in China, screened 1,906 existing drugs for their potential ability to inhibit replication of the coronavirus by targeting a viral protein known as RNA-dependent RNA polymerase (RdRP).
The researchers identified four promising drugs, which were then tested against the SARS-CoV-2 virus in laboratory experiments.
They said two of those medication, pralatrexate and azithromycin, successfully inhibited replication of the virus, and additional lab experiments demonstrated that pralatrexate more strongly inhibited viral replication than did remdesivir — a drug that is currently used to treat some COVID-19 patients.
According to the scientists, the findings imply that pralatrexate could potentially be repurposed to treat COVID-19.
However, the researchers said the chemotherapy drug may prompt substantial side effects and is used for people with terminal lymphoma, so they included that immediate use for COVID-19 patients is not guaranteed.
But the research highlighted the significance of the new screening approach to identify drugs which could be repurposed.
“We’ve demonstrated the value of our novel hybrid approach that combines deep-learning technologies with more traditional simulations of molecular dynamics,” said study author Haiping Zhang of the Shenzhen Institutes of Advanced Technology.
The researchers are now developing additional computational procedures for producing novel molecular structures that could be developed into new drugs to treat COVID-19.