Design of some compounds in silico as proposed materials to inhibit the angiotensin-converting enzyme-2 receptor for covid19

Abstract

The current study used the bioinformatics program to screen the bioactive compounds and antioxidant chemicals as potent compounds that inhibit the ACE-2 receptor (PDB ID: 1R42). Molecular docking was performed to dock many representative compounds of the active site in the target receptor protein within the chain (A) using version 0.8 of the virtual screen tool 'PyRx' and then the analysis was done using the 'discovery studio visualize' program. According to the highest affinity of binding, more than fifteen compounds were listed as leading molecules by using molecular docking tools. chloroquine phosphate was used as a control compound with a docking score (-6 kcal/mol) Among testing compounds, vitamin E derivatives such as tetramethyl-2-[(3E,7E) -4, 8, 12 – trimethyltrideca - 3, 7, 11-trienyl] -3, 4-dihydrochromen-6-ol and tocopherol were has the highest binding affinity – 8.1 kcal/ mol with stable interactions to the amino acid residues which present on the active site onto ACE-2 receptor. Ascorbic acid, palmitic acid and rutin had a good binding efficiency. The study proposes these compounds as potential inhibitors for target-specific ACE2 enzyme.