Table 1 Inhibitory potencies (IC50 values and percentages of inhibition) in Lactibacillus delbrueckii ECF-FolT2 uptake assay; calculated ΔGP9-memb (kJ/mol) and ΔGP9-water (kJ/mol) of compound 1, 13, and 14 on ECF FolT-2 obtained from the MD simulations.

From: Identification of inhibitors targeting the energy-coupling factor (ECF) transporters

Cmpd

%Inh.@250μM ±S.E.M.a

IC50 (μM) b

ΔGP9-memb (kJ/mol)c

ΔGP9-water (kJ/mol)c

1

34 ± 9

282 ± 108

−1.5 ± 0.8

−18.8 ± 0.8

13

No inhibition

-

8.2 ± 1.4

−16.1 ± 1.2

14

76 ± 4

134 ± 26

0.2 ± 0.1

−20.4 ± 0.4

  1. aA total of three independent measurements were performed for every time points. The error bar represent the mean of sample standard deviation.
  2. bA total of three independent measurements was performed for every time point and different concentration of compound. The error bar represents the mean of the sample standard deviation.
  3. cA total of 10 MD simulation replicas were performed, with each production simulation carried out for 30 µs. The error bars represent the mean absolute error obtained by block averaging approach, with the total 300 µs sampling obtained by each compound divided in three blocks.
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