TABLE 4.
Interaction residues of beta-sitosterol and beta-chlorogenin with Mpro complexes.
| Phytocompound name | H-bond | Hydrophobic interaction | Van der Waals interaction |
| Beta-sitosterol | Thr24 and Thr26 | Cys145 and Pro168 | Thr25, Leu27, His41, Ser46, Met49, Asn142, Gly143, Ser144, His163, Met165, Glu166, Leu167, and Gln189 |
| Beta-chlorogenin | Thr25 and Cys 145 | Cys145, His163, and His172 | Thr24, Thr25, Ser46, Phe140, Gly143, Ser144, His164, and Met165 |
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.