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Table 1 Results of molecular docking simulations for the selected thiazolidinone core derivatives

From: Protein targets of thiazolidinone derivatives in Toxoplasma gondii and insights into their binding to ROP18

Derivative ΔG–TgPDI (kcal/mol) ΔG–TgRNR2 (kcal/mol) ΔG–TgROP18 (kcal/mol) ΔG–TgCDPK1 (kcal/mol) TI IC50 (μM) IC90 (μM)
12A −5.8 −6.1 − 6.1 − 6.6 39 0.9 2
13A −5.9 −6.3 −6.1 − 6.8 23 24 154
30A −5.9 − 5.7 −6.0 −6.7 28 20 129
34A −6.6 −7.7 −8.2 −9.1 144 3.9 31
36A −8.0 −6.7 − 8.5 − 8.7 70 8 49
4B −6.6 −6.2 − 6.6 −7.3 16 36 243
9B −6.2 −5.2 −6.3 −7.5 37 15 121
25B −7.0 −5.5 −6.9 −8.2 15 37 84
34B −7.9 −7.5 −8.3 −9.2 15 38 79
37B −7.8 −6.0 −8.1 −7.8 66 8.5 21
15C −8.2 −6.3 −8.1 − 8.3 40 8 57
18C −8.1 −6.0 −8.2 − 8.5 53 6 16
21C −7.8 −6.2 −8.0 −8.0 36 9 24
24C −7.9 −5.9 −8.4 −8.2 40 8 17
30C −8.7 −6.3 −8.9 −10.0 64 5 17
  1. Values of TI, IC50 and IC90 were taken from D’Ascenzio et al. [12] and Carradori et al. [13]