Table 6 Average values of RMSD, Rg and SASA for wild type and mutant protein-drug complexes over the course of entire MD simulations run.
Gene | Drug | Wild type and mutants | RMSD (nm) | Rg (nm) | SASA(nm2) |
|---|---|---|---|---|---|
katG | Isoniazid | wild type | 0.25 | 2.80 | 316.90 |
L587I | 0.28 | 2.88 | 327.19 | ||
N238K | 0.28 | 2.88 | 325.70 | ||
L634F | 0.27 | 2.80 | 309.39 | ||
L619P | 0.35 | 2.84 | 334.17 | ||
pncA | Pyrazinamide | wild type | 0.20 | 1.57 | 93.10 |
L96E | 0.33 | 1.61 | 95.73 | ||
V155M | 0.35 | 1.63 | 95.49 | ||
Fluoroquinolones | |||||
gyrA (N-terminal) | wild type | ||||
Ofloxacin | 0.18 | 1.97 | 157.29 | ||
Moxifloxacin | 0.18 | 1.94 | 155.76 | ||
Ciprofloxacin | 0.18 | 1.93 | 154.25 | ||
L711M | |||||
Ofloxacin | 0.20 | 1.92 | 153.61 | ||
Moxifloxacin | 0.18 | 1.92 | 152.33 | ||
Ciprofloxacin | 0.19 | 1.92 | 153.59 | ||
gyrA (C-terminal) | wild type | ||||
Ofloxacin | 0.28 | 2.95 | 270.43 | ||
Moxifloxacin | 0.27 | 2.95 | 268.73 | ||
Ciprofloxacin | 0.27 | 2.96 | 269.43 | ||
Q431E | |||||
Ofloxacin | 0.29 | 2.97 | 267.41 | ||
Moxifloxacin | 0.24 | 7.27 | 259.24 | ||
Ciprofloxacin | 0.26 | 2.98 | 262.34 | ||
gyrB | wild type | ||||
Ofloxacin | 0.19 | 1.96 | 142.37 | ||
Moxifloxacin | 0.22 | 1.93 | 144.99 | ||
Ciprofloxacin | 0.26 | 1.96 | 144.32 | ||
N499T | |||||
Ofloxacin | 0.23 | 1.94 | 144.17 | ||
Moxifloxacin | 0.28 | 1.95 | 144.61 | ||
Ciprofloxacin | 0.20 | 1.93 | 142.66 | ||
