Table 3.
Interacting amino acids between control drug, Astrakurkurone, top-ranked ZINC analogues and Native Mpro
| Compounds | Hydrogen bonds/Carbon hydrogen bonds | Alkyl Bonds | Other bonds |
|---|---|---|---|
| Telaprevir | HIS41A, ASN142A, CYS145A, GLN189A | – | – |
| Astrakurkurone | GLY143A | CYS145A | |
| ZINC12128321 | ASN142A, GLY143A, SER144A, MET165A, GLU166A, GLN189A, THR190A | – | HIS164A |
| ZINC36813711 | MET49A, PHE140A, LEU141A, ASN142A, GLY143A, GLU166A | HIS41A | CYS145A |
| ZINC63637408 | HIS164A | HIS41A | MET49A, CYS145A MET165A, GLU166A, |
| ZINC89341287 | HIS41A | GLU166A | |
| ZINC89970571 | MET49A, HIS172A | – | HIS41A, PRO52A, PHE140A, LEU141A, HIS163A, MET165A, GLU166A |
| ZINC91054614 | PHE140A, GLU166A | – | HIS41A, MET49A, CYS145A, HIS163A |