Table 4.
Docking score and MM-GBSA binding free energy results of Kaempferol-3-glucuronide (K3), kaempferol 7-O-glucuronide (K7) and 4-Hydroxyphenylacetic acid (4H) for wild type and mutant DHPS.
| Wild Type |
T53A |
T53V | T53I | P55L | P55R | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Mutant (DHPS) | ||||||||||||||||||
| Parameters | K3 | K7 | 4H | K3 | K7 | 4H | K3 | K7 | 4H | K3 | K7 | 4H | K3 | K7 | 4H | K3 | K7 | 4H |
| XP GScorea | -9.28 | -9.08 | -4.39 | -8.76 | -8.29 | -4.29 | -8.73 | -8.33 | -4.41 | -9.10 | -8.71 | -4.4 | -7.66 | -7.44 | -3.49 | -5.70 | -5.36 | -3.97 |
| Glide energyb | -59.67 | -58.35 | -27.45 | -56.98 | -61.92 | -26.82 | -57.4 | -59.18 | -26.9 | -55.5 | -57.6 | -27.0 | -63.03 | -56.18 | -23.88 | -47.4 | -52.00 | -27.34 |
| Glide evdwc | -32.87 | -35.90 | -18.67 | -32.7 | -41.1 | -19.12 | -37.3 | -37.5 | -19.1 | -34.4 | -37.5 | -18.7 | -38.3 | -32.84 | -9.78 | -25.60 | -29.68 | -10.90 |
| Glide ecould | -26.80 | -22.44 | -8.77 | -24.2 | -20.81 | -7.70 | -20.07 | -21.6 | -7.79 | -21.08 | -20.05 | -8.34 | -24.63 | -23.33 | -14.09 | -21.84 | -22.32 | -16.43 |
| MM-GBSA ΔG Binde | -53.41 | -50.94 | -38.97 | -58.38 | -60.50 | -38.06 | -57.41 | -59.18 | -26.98 | -60.15 | -51.68 | -39.06 | -60.33 | -59.30 | -28.20 | -41.08 | -48.15 | -38.54 |
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.