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Table 4
Computational analysis of binding energies of the docked PcyDHFR-PYR complex by using MM-PBSA.
| Energies | PcyDHFR binding energies (Kcal/mol ± SD) |
p-value | ||
|---|---|---|---|---|
| Wild-type | Human | Macaque | ||
| Van der Waals | −32.30 ± 1.14 | −31.35 ± 1.37 | −32.53 ± 1.03 | 0.48 |
| Electrostatic | −5.17 ± 1.26 | −4.78 ± 2.16 | −5.69 ± 1.45 | 0.81 |
| Polar solvation | 23.26 ± 1.71 | 21.39 ± 0.63 | 24.03 ± 1.43 | 0.12 |
| SASA | −3.71 ± 0.03 | −3.66 ± 0.06 | −3.76 ± 0.07 | 0.18 |
| Binding energy | −17.92 ± 0.89 | −18.4 ± 0.31 | −17.94 ± 0.1 | 0.51 |
Note: The significance difference between the three variants of P. cynomolgi was considered with a p-value less than 0.05. Bold text represents the total binding energy of the protein-ligand complex.
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