Table 4.
Ligand efficiency parameters calculated and absorption, distribution, metabolism, excretion, and toxicity (ADME-Tox) properties prediction for all molecules studied.
| Ligands | MW (kDa) | Kd | clogP | LE | BEI | LLE | HBA | HBD | TPSA (Å2) | RB |
|---|---|---|---|---|---|---|---|---|---|---|
| Lig5H9 1 | 0.4855 | 9.78 × 10−7 | 2.71 | 0.248 | 12.37 | 3.29 | 8 | 5 | 163.87 | 16 |
| Lig783 | 0.2723 | 1.37 × 10−6 | 2.60 | 0.400 | 21.52 | 3.26 | 2 | 2 | 40.46 | 0 |
| Lig1022 | 0.4507 | 1.62 × 10−6 | 5.86 | 0.239 | 12.84 | −0.07 | 2 | 0 | 34.14 | 14 |
| Lig1392 | 0.3574 | 4.46 × 10−6 | 2.81 | 0.280 | 14.96 | 2.54 | 3 | 3 | 74.35 | 5 |
| Lig2177 | 0.4805 | 1.37 × 10−6 | 3.45 | 0.235 | 12.19 | 2.41 | 5 | 2 | 114.67 | 0 |
| Lig3444 | 0.3561 | 1.15 × 10−6 | 2.31 | 0.368 | 16.66 | 3.62 | 3 | 3 | 74.72 | 0 |
| Lig6199 | 0.5106 | 7.64 × 10−6 | 4.06 | 0.189 | 10.04 | 1.07 | 7 | 1 | 88.56 | 13 |
1 5H9 (N-[(S)-([(benzyloxy) carbonyl]amino methyl)(hydroxy)phosphoryl]-l-leucyl-4-methyl-l-leucine) was our reference molecule and was re-docked with the same docking procedure employed for the rest of ligands.