Table 5 Docking scores of wild-type and mutant drug bound proteins.
Gene | Drug | Wild type and mutants | Glide docking score (kcal/mol) |
|---|---|---|---|
katG | Isoniazid | wild type | −4.41 |
L587I | −4.29 | ||
N238K | −4.09 | ||
L634F | −4.30 | ||
L619P | −4.17 | ||
pncA | Pyrazinamide | wild type | −4.20 |
L96E | −3.55 | ||
V155M | −3.48 | ||
Fluoroquinolones | |||
gyrA (N-terminal) | wild type | ||
Ofloxacin | −3.18 | ||
Moxifloxacin | −2.17 | ||
Ciprofloxacin | −2.86 | ||
L711M | |||
Ofloxacin | −1.14 | ||
Moxifloxacin | −0.09 | ||
Ciprofloxacin | −2.39 | ||
gyrA (C-terminal) | wild type | ||
Ofloxacin | −2.72 | ||
Moxifloxacin | −3.00 | ||
Ciprofloxacin | −3.52 | ||
Q431E | |||
Ofloxacin | −2.34 | ||
Moxifloxacin | −2.24 | ||
Ciprofloxacin | −2.85 | ||
gyrB | wild type | ||
Ofloxacin | −4.48 | ||
Moxifloxacin | −4.15 | ||
Ciprofloxacin | −4.07 | ||
N499T | |||
Ofloxacin | −3.86 | ||
Moxifloxacin | −3.79 | ||
Ciprofloxacin | −2.05 | ||
