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

BMC Genomics

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

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

Values of TI, IC₅₀ and IC₉₀ were taken from D’Ascenzio et al. [12] and Carradori et al. [13]

ISSN: 1471-2164