Table 8.
Molecular Docking Results for known inhibitors (AID1822) against PfM18AAP
| S. No. | Chemical Substance ID | G-Score (kcal/mol) | X-Score (kcal/mol) | HBond | No. of Hydro-phobic Interactions | No. of NB Interactions | % Inhibition |
|---|---|---|---|---|---|---|---|
| C1 | 49644635 | -7.72 | -8.42 | Gly509 | 8 | 68 | 32.65 |
| C2 | 24707924 | -7.71 | -9.54 | Ser116, Asp325, Met436, Lys463 | 8 | 76 | 75.26 |
| C3 | 26665815 | -7.48 | -6.51 | Ser116, Cys508 | 4 | 32 | 31.93 |
| C4 | 50086555 | -7.36 | -7.66 | Ser116, Glu380, His438, Ser510 | 7 | 35 | 55.6 |
| C5 | 49647140 | -7.143 | -7.04 | Ser116, Met436, His438, Lys463 | 7 | 29 | 55.21 |
| C6 | 47195345 | -7.11 | -8.14 | His438, Asp325, Glu380, His87, His535 | 7 | 37 | 28.24 |
| C7 | 49644096 | -7.07 | -7.37 | Asp325, Glu380, Ser510, His 535 | 4 | 39 | 37.43 |
| C8 | 24779308 | -6.88 | -7.29 | His 87,Asp325, Glu380,His535 | 6 | 38 | 37.29 |
| C9 | 17504161 | -6.57 | -7.92 | Ser116, Asp435, Met436, Lys463 | 9 | 32 | 53.68 |
| C10 | 11532952 | -6.52 | -7.57 | His438 | 9 | 36 | 36.43 |