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

ABSTRACT: 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. The 3CL protease (3CLpro) enzyme is the main protease of the SARS-CoV-2, which is responsible for coronavirus replication and therefore, the 3CLpro is considered a drug discovery target. The study reports that the molecular docking approach of 30 compounds had been identified from Allium roseum against two 3CL proteases (3CLpro) targets (PDB: 6LU7) (PDB: 6M2N) of SARS-CoV-2 using Autodock Vina. The docking results revealed that the top three compounds, Kaempferol-7-O-rutinoside, Kaempferol-3-O-glucuronoside and Apigenin-7-O-glucoside, displayed high affinity against the two 3CLproteas binding pockets. The free e

SUBMITTER: Benhander G 

PROVIDER: S-EPMC8607792 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature