Table 3.
Docking results of the compounds towards P. falciparum N-myristoyl transferase homology model.
| Compound codes | Free binding energy (kcal/mol) | Inhibition constant Ki (μM) | Ligand efficiency |
|---|---|---|---|
| 7a | -7.47 | 3.36 | 0.28 |
| 7b | -7.53 | 3 | 0.27 |
| 7c | -7.27 | 4.67 | 0.25 |
| 7d | -7.29 | 4.50 | 0.22 |
| 7e | -8.38 | 0.72 | 0.3 |
| 7f | -7.82 | 1.85 | 0.24 |
| 7g | -7.24 | 4.89 | 0.26 |
| 7h | -6.93 | 8.33 | 0.25 |
| 7i | -6.95 | 8.10 | 0.25 |
| 7j | -7.15 | 3.58 | 0.25 |
| 7k | -6.24 | 26.73 | 0.2 |
| 7l | -7.40 | 3.78 | 0.26 |
| 7m | -7.43 | 3.58 | 0.26 |
| 7n | -6.18 | 29.51 | 0.2 |
| 7o | -7.98 | 1.41 | 0.21 |
| 7p | -7.76 | 2.03 | 0.23 |
| 7q | -8.36 | 0.75 | 0.24 |
| 7r | -7.70 | 2.27 | 0.22 |
| 7s | -7.15 | 5.69 | 0.19 |
| 7t | -8.52 | 0.57 | 0.27 |
| 7u | -7.06 | 6.70 | 0.26 |
| 7v | -7.69 | 2.30 | 0.26 |
| 7w | -8.56 | 0.53 | 0.28 |
| Reference ligand | -10.91 | 0.01 | 0.33 |
The compounds are in submicromolar ranges compared to the reference ligand and therefore more active amongst the ones considered.