In Silico Studies on Psilocybin Drug Derivatives Against SARS-CoV-2 and Cytokine Storm of Human Interleukin-6 Receptor
Frontiers in Immunology January 14, 2022 Faez Iqbal Khan, Fakhrul Hassan, Dakun Lai 34 citations
Compounds from psilocybin-containing mushrooms—psilacetin, psilocin, and psilocybine—were computationally screened and found to bind to the SARS-CoV-2 main protease (Mpro) with binding energies of −6.0, −5.4, and −5.8 kcal/mol, respectively. Psilacetin also bound to human interleukin-6 receptors, suggesting a potential to reduce cytokine storm. These interactions altered the structural dynamics and Gibbs free energy patterns of the proteins. The results suggest that psilocybin-mushroom compounds could be developed as chemotherapeutic agents against SARS-CoV-2.