Table 2.

Binding free energy onto the Mycobacterial RNA/RpsE complex determined using the MM/GBSA method in Amber18

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

^aValues represent an average over the 1000 MD frames ± standard deviation

^bTested with M. smegmatis