Table 3.
Docking score and MM-GBSA binding free energy results of dapsone and kaempferol for wild type and mutant DHPS. Dapsone & Kaempferol are indicated by D & K, respectively.
| Parameters | Wild Type |
T53A |
T53V | T53I | P55L | P55R | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Mutants (DHPS) | ||||||||||||
| D | K | D | K | D | K | D | K | D | K | D | K | |
| XP GScorea | -4.13 | -6.29 | -4.11 | -6.27 | -3.37 | -6.28 | -3.36 | -7.57 | -2.62 | -5.77 | -2.14 | -4.87 |
| Glide energyb | -35.06 | -41.28 | -35.07 | -40.92 | -42.50 | -56.43 | -35.64 | -39.39 | -25.7 | -42.43 | -28.75 | -36.42 |
| Glide evdwc | -22.34 | -29.88 | -22.26 | -29.24 | -25.00 | -29.31 | -29.1 | -25.89 | -22.6 | -25.63 | -19.0 | -27.29 |
| Glide ecould | -12.71 | -11.40 | -12.81 | -11.68 | -10.61 | -11.70 | -6.52 | -13.5 | -3.13 | -16.80 | -9.66 | -9.13 |
| MM-GBSA ΔG Binde | -38.33 | -47.77 | -38.06 | -49.49 | -37.97 | -49.65 | -36.65 | -49.80 | -27.35 | -45.7 | -26.8 | -41.76 |
a
Total GlideScore.
b
Modified Coulomb-van der Waals interaction energy.
c
Van der Waals energy.
d
Electrostatic energy.
e
Total binding energy calculated by MM-GBSA method.