In a recent study, researchers conducted virtual screening and validation of molecules derived from mushrooms for their activity against the main protease (Mpro) of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2).
The Covid-19 pandemic is still ongoing and remains a significant challenge to healthcare facilities worldwide. The subsequent emergence of heavily mutated SARS-CoV-2 variants and the lack of universally authorized therapeutic agents are responsible for the persistently increasing SARS-CoV-2-related cases and deaths. The SARS-CoV-2's Mpro is a well-known and important therapeutic target for developing drugs for Covid-19 therapy.
Mushrooms and their naturally derived compounds are well-known for their medicinal properties. They exhibit anti-inflammatory, antibacterial, and antiviral effects. Still, the impact of the mushroom-derived compounds in SARS-CoV-2 treatment is not well-explored.
In the current study, the researchers screened the SARS-CoV-2 Mpro binding affinity of various key components of C. militaris (a type of mushroom) and selected the one with the most affinity towards Mpro. The extent of cordycepin interaction was evaluated using molecular dynamics (MD) simulations.
The results show that the cordycepin from C. militaris was the most active molecule against SARS-CoV-2 Mpro. Furthermore, several additional Mpro sites also contributed to the molecule's accommodation by forming pi-cation or hydrophobic interactions.