Background: Recently, the Chinese scientists Liu et al. demonstrated a crystallized form of severe acute respiratory syndrome coronavirus-2 main protease (M-pro), the best target of the drug, which was published in Nature in June 2020. Many components of herbs are determined as the potential inhibitors of coronavirus disease 2019 (COVID-19) M-pro such as quercetin, cirsimaritin, hispidulin, and flavonoids. Methods: Library of herb-based bioactive saponins are analyzed with 6LU7 M-pro using AutoDock tools 1.5.6, BIOVIA Discovery Studio 2017 R2, Chimera 1.13.1, and AutoDock Vina to evaluate their potency against COVID-19 M-pro. The conventional Western medicines, including hydroxychloroquine, chloroquine and nelfinavir, are used as positive controls for comparison. Results: Binding energies of 60 saponins with 6LU7 M-pro are obtained in which approximately 34 saponins are more effective on COVID-19 M-pro than hydroxychloroquine, chloroquine, and nelfinavir. 13 saponins exhibit high potency against COVID-19 M-pro due to more binding energies than 10 kcal/mol. Conclusion: Further research on all effective saponins is needed to evaluate the real medicinal potential against COVID-19.
Medicinal plant-based saponins targeting COVID-19 M-pro in silico