Table 1.
Molecular docking results and Interacting residues of the respective ligand–protein complex
| Compounds | Docking score (kcal/mol) | Induced fit docking score (kcal/mol) | H-bond | H-bonding distance (Å) | Predicted pIC50 |
|---|---|---|---|---|---|
| Luteoin 3′-O-β-d-glucoronopyranoside(VI) | − 17.284 | − 716.889 | VAL135, ASN64, 2[LYS183], GLY68 |
2.50, 1.68 1.78, 2.91 2.72 |
6.452 |
| Luteoin 7-O-β-d-glucoronopyranoside(V) | − 17.199 | − 713.219 |
PRO136, ILE62 2[LYS183] ASN64, ASN186 |
2.21, 2.02 4.42, 4.51 1.95, 1.75 |
6.415 |
| Chlorogenic acid | − 15.650 | − 709.342 |
ASP200, LYS183, ASN64 2[VAL135] |
2.02, 4.15, 2.29 1.82, 2.28 |
6.643 |
| Salvianolic acid F | − 14.285 | − 708.102 | PHE67, VAL135 | 1.77, 2.22 | 6.453 |
| Salvianolic acid C | − 14.140 | − 711.207 |
2[LYS183], ASN186, 2[VAL135] ARG141 |
1.66, 3.76, 2.23 2.01, 2.09 2.41 |
7.770 |
| Salvianolic acid A | − 13.213 | − 709.096 | ILE62, PRO136 | 2.09, 2.16 | 6.744 |
| Melitric acid A | − 12.445 | − 710.219 |
VAL135, GLN185 2[LYS183] 2[LYS85], ASN64 |
2.08, 2.99, 3.64 2.02, 2.65 4.85 |
6.427 |
| Yunnaneic acid | − 12.173 | − 709.805 |
ASN64, LYS183 2[GLN185] LYS85 |
1.77, 2.95 1.95, 1.86 3.22 |
6.190 |
| Ellagic acid | − 10.439 | − 705.418 | LYS85, VAL135 | 2.27, 1.83 | 8.169 |
| Naringenin | − 8.182 | − 716.819 | ASP133, PRO136 | 1.99, 1.93 | 7.850 |
| Decadienal | − 7.289 | − 705.512 | VAL135 | 1.94 | 4.178 |
| Rosmarinic acid | − 9.465 | − 712.618 | ASN64, VAL135, ASP133 | 2.92, 2.61, 2.22 | 6.855 |
| Apigenin | − 9.671 | − 715.304 | ASP133, PRO136 | 1.88, 1.99 | 6.811 |
| Co-cyrstallized ligand | − 4.638 | − 704.432 | ASN64, LYS183, ASN186, GLN185 | 2.24, 5.38, 1.80, 1.84 | 7.487 |