Table 2 Binding free energy onto the Mycobacterial RNA/RpsE complex determined using the MM/GBSA method in Amber18
From: Synthesis, antibacterial action, and ribosome inhibition of deoxyspectinomycins
Compound | EVDWa (kcal−1 mol−1) | Enonpolara (kcal−1 mol−1) | ΔGtotala (kcal−1 mol−1) | Ribosomal IC50b (μg ml−1) |
|---|---|---|---|---|
Spectinomycin | −38.9 ± 2.70 | −5.41 ± 0.05 | −78.5 ± 2.32 | 0.36 |
5 | −36.9 ± 2.60 | −5.21 ± 0.05 | −69.9 ± 2.92 | >60 |
9 | −39.3 ± 2.55 | −5.34 ± 0.05 | −72.2 ± 2.21 | >60 |
2 | −57.2 ± 2.98 | −7.29 ± 0.06 | −97.6 ± 2.78 | 0.89 |
6 | −49.8 ± 2.76 | −6.86 ± 0.05 | −81.6 ± 2.49 | 9.50 |
10 | −56.3 ± 2.91 | −7.34 ± 0.06 | −92.3 ± 2.27 | 10.2 |
