Scientists have found new, unexpected behaviors when SARS-CoV-2 — the virus that causes COVID-19 — encounters drugs known as inhibitors, which bind to certain components of the virus and block its ability to reproduce.
Published in the Journal of Medicinal Chemistry, the research provides key insights for advancing drug design and drug repurposing efforts to treat COVID-19.
Researchers at the Department of Energy’s Oak Ridge National Laboratory used neutron scattering to investigate interactions between telaprevir, a drug used to treat hepatitis C viral infection, and the SARS-CoV-2 main protease, the enzyme responsible for enabling the virus to reproduce.
They discovered unforeseen changes in the electric charges in the drug binding site of the protease enzyme that were not predicted by prevailing computer simulations.
“We found this particular protein — the SARS-CoV-2 main…
