Table 7.
Molecular Docking Results for known inhibitors (AID743024) against PfM18AAP
| IUPAC Name | Gold Score | G-Score (kcal/mol) | X-Score (kcal/mol) | H Bond | No. of Hydrophobic Interaction | No. of NB Interactions | pIC50 Value |
|---|---|---|---|---|---|---|---|
| 4-[(7-chloroquinolin-4-yl)amino]-2-(diethylamino methyl)phenol | 36.57 | -5.35 | -8.09 | Ser116 | 13 | 33 | 6.72 |
| 7-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]quinolin-4-amine | 35.17 | -5.40 | -7.48 | - | 11 | 60 | 6.18 |
| N-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethoxyquinolin-4-amine | 33.65 | -6.43 | -7.08 | His342 | 9 | 72 | 5.85 |
| N-[2-(3,4-dimethoxyphenyl)ethyl]isoquinolin-4-amine | 33.45 | -4.97 | -7.17 | - | 11 | 59 | 5.34 |
| 4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzene-1,2-diol | 32.56 | -7.80 | -7.38 | Ser414 | 12 | 70 | 6.2 |
| 3-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol | 32.41 | -5.67 | -7.36 | Glu284 Ser414 |
10 | 77 | 5.56 |
| N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]quinolin-4-amine | 32.31 | -4.85 | -7.35 | - | 11 | 61 | 6.34 |
| 1-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-amine | 32.11 | -4.70 | -7.10 | Ser116 | 11 | 61 | 5.16 |
| 4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol | 31.89 | -5.25 | -7.19 | Glu284 Ser414 |
10 | 62 | 5.4 |
| 4-[3-(acridin-9-ylamino)propyl]benzene-1,2-diol | 30.58 | -5.65 | -7.63 | His87 Asp89 |
6 | 46 | 5.43 |
H Bond Hydrogen-Bond, NB Non Bonded