Table 2.
Compounds that regulate the spike-ACE2 complex, their structure, and the important amino acids in the reaction.
| Structure name | Structure | Interacting amino acids of ACE2 receptor | Interacting amino acids of the spike protein fragment | The interaction mode with spike | The interaction mode with ACE2. |
|---|---|---|---|---|---|
| Menthol |  |
GLN-102 SER-77, LEU-73, TRP-69 ASN-103 | SER-494, TYR-495, TYR-453 LEU | Hydrogen bond π–π interaction Hydrophobic interaction |
Hydrophobic interaction |
| Chrysophenol |  |
SER-511 HIS-505, TRY-510 | GLN-493 GLY-496, TYR-453 | Hydrogen bond π–π interaction |
Hydrogen bond π–π interaction |
| Schizandrin |  |
HIS-34, GLU-37 PHE-390 | TYR-453, TYR-495, GLY-447 TYR-449 | Hydrogen bond Hydrophobic interaction |
Hydrogen bond Hydrophobic interaction |
| Rhein |  |
GLU-329, LEU-333, TRP-48 ARG-357, ASN-330 SER-331 | GLN-493, TYR-495 ARG-403 | Hydrogen bond π–π interaction |
Hydrogen bond Hydrophobic interaction |
| Scopoletin |  |
TRP-566, LEU-95 and LYS-562 | GLY-496 TYR-449 | Hydrogen bond | Hydrogen bond |
| Baicalin |  |
GLN-102 LYS-562, ALA-396 ALA-99 | GLN-493 SER-494, GLY-496, TYR-505 | Hydrogen bond π–π interaction Hydrophobic interaction |
Hydrogen bond Hydrophobic interaction |
| Shikonin |  |
GLU-37, HIS-34, ARG-393, ASN-33 ALA-387 GSN-388. | TYR-453 SER-494 ARG-403 | Hydrogen bond Hydrophobic interaction |
Hydrogen bond Hydrophobic interaction |
| Oleanolic acid |  |
LYS-562, LEU-73 ALA-99 | TYR-453 GLY-496, ARG-403 SER-494 | Hydrogen bond Hydrophobic interaction |
Hydrogen bond Hydrophobic interaction |
| Tryptanthrin |  |
LYS-94 GLY-211, GLN-98, GLU-208, ASN-210 LEU-85 | GLN-493 SER-494, TYR453 TYR-449 | Hydrogen bond π–π interaction |
Hydrogen bond Hydrophobic interaction |
| Cimifugin |  |
GLN-101, ILE-88, LEU-85 LYS-94 | GLY-496 | Hydrogen bond | Hydrogen bond |
| Berberine |  |
HIS-378 HIS-401, PHE-390 PHE-40 | GLY-496 | Hydrogen bond | π–π interaction |
| Coumarin |  |
ASN-210 | GLN-493 TYR-453 | Hydrogen bond | Hydrogen bond |
| Perilla aldehyde |  |
TRP-566 | TYR-453 SER-494 | Hydrogen bond | Hydrogen bond |
| Quercetin |  |
GLU-564, GLU-208, ASN-394 GLU-398, TRP-566 | SER-494 TYR-449 TYR-505 | Hydrogen bond π–π interaction |
Hydrogen bond π–π interaction |
| Chloroquine |  |
GLY 405, HIS 401, THR 347 | THR 467, PRO 468, CYS 469 | Hydrogen bond π–cation interaction |
Hydrogen bond |
| Hydroxy chloroquine |  |
ASP 67, ALA 71, SER 43 | GLY 471, VAL 472, CYS 469 | Hydrogen bond π–cation interaction |
Hydrogen bond |