New Virtual Screening Strategy Identifies Existing Drug that Inhibits COVID-19 Virus

A novel computational drug screening strategy combined with lab experiments suggest that pralatrexate, a chemotherapy medication originally developed to treat lymphoma, could potentially be repurposed to treat COVID-19. Haiping Zhang of the Shenzhen Institutes of Advanced Technology in Shenzhen, China, and colleagues present these findings in the open-access journal PLOS Computational Biology.

With the COVID-19 pandemic causing illness and death worldwide, better treatments are urgently needed. One shortcut could be to repurpose existing drugs that were originally developed to treat other conditions. Computational methods can help identify such drugs by simulating how different drugs would interact with SARS-CoV-2, the virus that causes COVID-19.

To aid virtual screening of existing drugs, Zhang and colleagues combined multiple computational techniques that simulate drug-virus interactions from different, complimentary perspectives. They used this hybrid approach to screen 1,906 existing drugs for their potential ability to inhibit replication of SARS-CoV-2 by targeting a viral protein called RNA-dependent RNA polymerase (RdRP).

The novel screening approach identified four promising drugs, which were then tested against SARS-CoV-2 in lab experiments. Two of the drugs, pralatrexate and azithromycin, successfully inhibited replication of the virus. Further lab experiments showed that pralatrexate more strongly inhibited viral replication than did remdesivir, a drug that is currently used to treat some COVID-19 patients.

These findings suggest that pralatrexate could potentially be repurposed to treat COVID-19. However, this chemotherapy drug can prompt significant side effects and is used for people with terminal lymphoma, so immediate use for COVID-19 patients is not guaranteed. Still, the findings support the use of the new screening strategy to identify drugs that could be repurposed.

"We have demonstrated the value of our novel hybrid approach that combines deep-learning technologies with more traditional simulations of molecular dynamics," Zhang says. He and his colleagues are now developing additional computational methods for generating novel molecular structures that could be developed into new drugs to treat COVID-19.

Zhang H, Yang Y, Li J, Wang M, Saravanan KM, Wei J, et al.
A novel virtual screening procedure identifies Pralatrexate as inhibitor of SARS-CoV-2 RdRp and it reduces viral replication in vitro.
PLoS Comput Biol 16(12), 2020. doi: 10.1371/journal.pcbi.1008489

Most Popular Now

Philips Foundation 2024 Annual Report: E…

Marking its tenth anniversary, Philips Foundation released its 2024 Annual Report, highlighting a year in which the Philips Foundation helped provide access to quality healthcare for 46.5 million people around...

New AI Transforms Radiology with Speed, …

A first-of-its-kind generative AI system, developed in-house at Northwestern Medicine, is revolutionizing radiology - boosting productivity, identifying life-threatening conditions in milliseconds and offering a breakthrough solution to the global radiologist...

Scientists Argue for More FDA Oversight …

An agile, transparent, and ethics-driven oversight system is needed for the U.S. Food and Drug Administration (FDA) to balance innovation with patient safety when it comes to artificial intelligence-driven medical...

New Research Finds Specific Learning Str…

If data used to train artificial intelligence models for medical applications, such as hospitals across the Greater Toronto Area, differs from the real-world data, it could lead to patient harm...

Giving Doctors an AI-Powered Head Start …

Detection of melanoma and a range of other skin diseases will be faster and more accurate with a new artificial intelligence (AI) powered tool that analyses multiple imaging types simultaneously...

AI Agents for Oncology

Clinical decision-making in oncology is challenging and requires the analysis of various data types - from medical imaging and genetic information to patient records and treatment guidelines. To effectively support...

Patients say "Yes..ish" to the…

As artificial intelligence (AI) continues to be integrated in healthcare, a new multinational study involving Aarhus University sheds light on how dental patients really feel about its growing role in...

Brains vs. Bytes: Study Compares Diagnos…

A University of Maine study compared how well artificial intelligence (AI) models and human clinicians handled complex or sensitive medical cases. The study published in the Journal of Health Organization...

'AI Scientist' Suggests Combin…

An 'AI scientist', working in collaboration with human scientists, has found that combinations of cheap and safe drugs - used to treat conditions such as high cholesterol and alcohol dependence...

Start-ups in the Spotlight at MEDICA 202…

17 - 20 November 2025, Düsseldorf, Germany. MEDICA, the leading international trade fair and platform for healthcare innovations, will once again confirm its position as the world's number one hotspot for...