Neda Tadayon - Department of Chemistry, Faculty of Science, University of Zanjan, Zanjan, Iran
Ali Ramazani - Department of Chemistry, Faculty of Science, University of Zanjan, Zanjan, Iran

So far, many efforts have been made to obtain suitable drugs and vaccines against the new coronavirus. Virtual screening methods are very efficient due to their low cost and high performance, and they are also widely used for designing new herbal medicines. Datura and Hyoscyamus, from the Solanaceae family, have many medicinal properties. This research identified potential compounds from the plants Hyoscyamus niger and Datura stramonium using molecular docking and dynamics studies. These plants have alkaloids, glycosides, terpenoids, steroids, flavonoids, tannins, and saponins. Many of them have attracted significant interest due to their variety of pharmacological activities and may have the potential to cure the new Coronavirus. Therefore, ۹۳ known compounds were investigated, and then five compounds with the lowest binding energies were chosen for docking study. Additionally, atomic molecular dynamics simulation was performed to discover the dynamic behaviour of the main protease (Mpro): ligand complexes. Fraxtin indicated potential activity to inhibit the main protease (Mpro), but further in vitro, in vivo, and clinical trial studies are needed to confirm this claim.

Coronavirus, Hyoscyamus niger, Datura stramonium, Molecular docking, Molecular dynamics simulations