Application of Angelica archangelica Phytomaterials as Inhibitors of SARS-CoV-2 Main Protease Receptor

Abstract

The proteins N and M, 3′-5′ exoribonuclease (nsp14), viral proteases, and RNA dependent RNA polymerase (RdRp) are required for different stages of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) viral replication. For many antiviral therapies, these are thus desirable targets. Due to the primary protease's differences from human proteases, it is thought to be a suitable therapeutic target. Phytochemicals with antiviral characteristics are possible strong weapons in the fight against SAR-CoV-2. Coumarins are one type of phytochemical found in Angelica archangelica L. that can possibly be utilized to produce an alternative natural antiviral molecule. Forty-six bioactive phytochemicals selected from A. archangelica therapeutic plant are found to have an antiviral effect against SARS-CoV-2 protease. From the screened compounds, terpinen-4-ol and coniferyl ferulate exhibit strong molecular bonding interaction in molecular docking study with the binding energies (−8.82) to (−10.11) kcal mol⁻¹ against main protease receptor protein (pdb id: 6lu7 and 6w63) of SARS-CoV-2, individually. The major mode of binding is H-bonding majorly with the participation of dynamic spot catalytic residue HIS-41 and CYS-145. Coniferyl ferulate has a maximum binding energy of −10.11 and −11.23 kcal mol⁻¹ in complexation along the proteases receptor (6lu7 and 6w63). Coniferyl ferulate is a stronger COVID-19 inhibitor, which ought to be investigated as a potential therapeutic target for this virus.