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Virtual Screening Identifies Therapy that Inhibits Covid-19

Investigators developed a hybrid protocol to search for potential drug candidates against the replication of SARS-CoV-2.

Recent data published in the journal PLOS Computational Biology, suggests that the chemotherapy medication pralatrexate could potentially be repurposed as a therapy to treat the coronavirus disease 2019 (COVID-19). The research was conducted in China at the Shenzhen Institutes of Advanced Technology using a novel form of computational drug screening strategy combined with lab experiments.

The repurposing of existing therapies has been a large area of study during the current pandemic to try and aid in the fight against COVID-19 as quickly as possible. Computational methods, like the one used in this research, has the potential to help identify possible drugs by simulating how different ones would interact with the SARS-CoV-2 virus.

Investigators combined numerous computational techniques to aid in the virtual screening of existing therapies. The techniques simulate different interactions between therapies and the virus from different, complimentary perspectives. The study screened 1,906 existing drugs using the hybrid approach for their potential to inhibit SARS-CoV-2 replication by targeting a viral protein called RNA-dependent RNA polymerase (RdRP).

The investigators found that there were four promising drugs that were screened using the novel approach, which they subsequently tested in lab experiments against the COVID-19 virus. Along with azithromycin, pralatrexate was found to successfully inhibit the virus from replicating. Continued experiments further demonstrated that pralatrexate inhibited the virus better than remdesivir, which is currently being used in some COVID-19 patients.

"We have demonstrated the value of our novel hybrid approach that combines deep-learning technologies with more traditional simulations of molecular dynamics," Haiping Zhang, lead author on the study said.

While the findings show that pralatrexate has potential to treat the virus, it can cause significant side effects. The team behind the study are currently developing other computational methods for creating new molecular structures that could be developed into new therapies to treat Covid-19.