Table 6.
Molecular interactions between the three ligands of higher binding affinity and the two receptors.
| Ligand CHEMBL ID | Ligand Number | Binding Affinity (kcal/mol) | Hydrogen bond |
Hydrophobic interactions |
Electrostatics Interactions |
|
|---|---|---|---|---|---|---|
| Amino acid | Bond length (Å) | Amino Acid | Amino Acid | |||
| CHEMBL67078 | 12a | -9.3 | LYS398 | 2.15279 | ILE111, ALA319, VAL154, LEU162, LEU400, LEU25 | |
| 12m | -7.35 | SER31 | 2.76717 | PHE513,TYR32 | TYR32 | |
| SER31 | 2.31044 | |||||
| CHEMBL197384 | 38a | -10.3 | ILE491, ILE410, TRP406,TRP99, PHE494,ARG487,LEU464.ALA464,ILE472 | PHE414 | ||
| 38m | -7.5 | ASP25 | 2.53334 | TYR337, TYR59, ARG92 | ASP25 | |
| CHEMBL200310 | 44a | -9.9 | GLN34 | 2.62533 | ILE475, TYR471, ILE245, LYS474,ARG30,ALA319 | ASP404 |
| 44m | -8.45 | PRO514 | 2.15327 | PHE513, VAL101 | ||
| SER31 | 2.76554 | |||||
| TRP519 | 2.1523 | |||||