Molecular docking analysis of tetradodecanoic from Coix essential oil as potential ACE2 inhibitors for SARS-CoV-2 anti-viral Available to Purchase

ACE2 an enzyme is the functional receptor to SARS-CoV-2, the virus responsible for the Covid-19 pandemic. Besides having antibacterial activity, Coix essential oil is also reported to have antiviral activity. There is at the moment no effective treatment for this disease. It is of interest to use a structure-based virtual screening approach for the identification of potential ACE2 inhibitors of the main receptor of SARS-CoV-2 from tetradodecanoic of Coix phytochemical compound used to treat other influenza virus infection. The crystallographic structure with PDB ID: 1R4L of ACE2 in complex with the inhibitor XX5 was used as a model in the virtual screening of tetradodecanoic collected from the GCMS analysis of Coix essential oil. Molecular docking analysis was performed using the standard AutoDock vina protocol followed by ranking and selection of compounds based on their binding affinity. This analysis reported the optimal binding features of tetradodecanoic to the active site of the ACE2 for further consideration as potential SARS-CoV-2 anti-viral.