TABLE 3.
Interaction residues of beta-sitosterol and beta-elemene with S-ACE2 complexes.
| Phytocompound name | H-bond | Hydrophobic interaction | Van der Waals interaction |
| Beta-sitosterol | Glu37 and Arg403 | Lys26, His34, Val93, Pro389, and Phe456 | Glu23, Thr27, Asp30, Asn33, Gln96, Ala387, Gln388, Phe390, Arg393, and Tyr505 |
| Beta-elemene | - | His34 | Glu35, Glu37, Asp38, Lys31, and Lys353 |
The bolded Lys31 and Lys353 are the important hotspot residues for S-ACE2, and His41 and Cys145 are the essential catalytic dyads for Mpro. They are actively involved in the inhibition of viral entry.