Table 6.
Binding affinity, RMSD values, amino acid residues, bond distance, type of bonds and type of interactions of the selected ligands.
| Ligands no | Binding affinity (kcal/mol) | Activity pKi | RMSD value | Amino acids | Bond distance | Type of bond | Type of interaction |
|---|---|---|---|---|---|---|---|
| 21 | -10.05 | 8.05 | 1.626 | TYR123, VAL120 | 2.07297 | Hydrogen Bond | Conventional Hydrogen Bond |
| VAL126, TYR123 | 2.32725 | Hydrogen Bond | Conventional Hydrogen Bond | ||||
| LEU474; ASP475; TYR123 | 4.02085 | Hydrophobic | Amide-Pi Stacked | ||||
| TYR123; VAL120 | 4.7985 | Hydrophobic | Pi-Alkyl | ||||
| TYR123 LEU474 | 5.34773 | Hydrophobic | Pi-Alkyl | ||||
| 39 | -9.95 | 9.28 | 1.749 | ARG52 | 2.17082 | Hydrogen Bond | Conventional Hydrogen Bond |
| ARG52 | 2.35234 | Hydrogen Bond | Conventional Hydrogen Bond | ||||
| PHE319 | 3.90232 | Hydrophobic | Pi-Pi Stacked | ||||
| PHE319 | 3.93778 | Hydrophobic | Pi-Pi Stacked | ||||
| ALA117 | 3.40983 | Hydrophobic | Alkyl | ||||
| ALA428 | 4.25202 | Hydrophobic | Alkyl | ||||
| VAL327 | 4.32679 | Hydrophobic | Alkyl | ||||
| ALA117 | 5.1901 | Hydrophobic | Pi-Alkyl | ||||
| VAL120 | 4.33937 | Hydrophobic | Pi-Alkyl | ||||
| 1 | -9.5 | 7.602 | 1.229 | SER421 | 2.84844 | Hydrogen Bond | Conventional Hydrogen Bond |
| ASP46 | 2.98415 | Hydrogen Bond | Conventional Hydrogen Bond | ||||
| ASP46 | 3.72532 | Electrostatic | Pi-Anion | ||||
| ILE116 | 3.68729 | Hydrophobic | Pi-Sigma | ||||
| TYR124 | 5.0905 | Hydrophobic | Pi-Pi Stacked | ||||
| PHE325 | 4.28117 | Hydrophobic | Pi-Pi Stacked | ||||
| TYR124 | 4.67821 | Hydrophobic | Pi-Pi Stacked | ||||
| ALA117 | 5.47755 | Hydrophobic | Pi-Alkyl | ||||
| VAL120 | 4.60622 | Hydrophobic | Pi-Alkyl | ||||
| ALA479 | 4.59896 | Hydrophobic | Pi-Alkyl | ||||
| ILE483 | 4.94668 | Hydrophobic | Pi-Alkyl | ||||
| 28 | -9 | 9.30 | 1.853 | ASP46 | 2.63847 | Hydrogen Bond | Conventional Hydrogen Bond |
| PHE43 | 2.70853 | Hydrogen Bond | Conventional Hydrogen Bond | ||||
| SER320 | 2.98218 | Hydrogen Bond | Conventional Hydrogen Bond | ||||
| ALA44 | 3.29041 | Hydrogen Bond | Carbon Hydrogen Bond | ||||
| SER320 | 3.44795 | Hydrogen Bond | Carbon Hydrogen Bond | ||||
| PHE43 | 2.70512 | Hydrogen Bond | Pi-Donor Hydrogen Bond | ||||
| PHE325 | 4.84644 | Hydrophobic | Pi-Pi T-shaped | ||||
| ALA117 | 4.76375 | Hydrophobic | Pi-Alkyl | ||||
| VAL120 | 4.83084 | Hydrophobic | Pi-Alkyl |