Identification of Potential Inhibitors of SARS-CoV-2 Main Protease from Allium roseum L. Molecular Docking Study

The recent outbreak of the respiratory pandemic known as novel coronavirus SARS-CoV-2 disease “COVID-19” was first identified in Wuhan, China and quickly spread to other countries. 3CL protease (3CLpro) enzyme is main SARS-CoV-2, which responsible for replication therefore, 3CLpro considered a drug discovery target. study reports that molecular docking approach 30 compounds had been from Allium roseum against two proteases targets (PDB: 6LU7) 6M2N) using Autodock Vina. results revealed top three compounds, Kaempferol-7-O-rutinoside, Kaempferol-3-O-glucuronoside Apigenin-7-O-glucoside, displayed high affinity 3CLproteas binding pockets. free energy (FEB) were ? 12.10, 11.80 11.52 6LU7 11.83, 11.34 11.01 kcal/mol 6M2N Autodock, while AutoDock Vina scores 11.6, 11.2 10.3 11.1, 10.8 10.5 6M2N. reveal fully interact with essential amino acids pocket catalytic dyad Cys145 His41 3CLpro. Consequently, they are expected hinder activity. In conclusion, our In-silico suggest could serve potential lead inhibit function 3CLprotease (3CL pro) Coronavirus. However, in-vitro in-vivo experiments necessary certify confirm reported here.