Application of <i>Angelica archangelica</i> 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.