TABLE 2.

Docking score results of amidines with T. cruzi targets

Target candidate	EC50 (μM)a against bloodstream trypomastigotes (24 h at 37°C) with the ligand:
	2EVK008 at 1.21 kcal/mol	27SMB078 at 0.46 kcal/mol	28SMB032 at 10.48 kcal/mol	31DAP069 at 0.88 kcal/mol	36DAP015 at 0.35 kcal/mol
DNA	–11.21	–10.14	–9.62	–11.45	–12.80
UDP-galactopyranose mutase	–8.27	–8.90	–4.38	–10.10	–7.15
Sterol 14-alpha demethylase	–9.76	–8.21	–7.25	–9.16	–8.74
Farnesyltransferase	–9.73	–7.66	–9.35	–8.51	–8.39
Spermidine synthase	–8.83	–9.48	–9.50	–8.11	–6.39
Pteridine reductase 2	–7.45	–7.49	–5.98	–7.69	–7.08
Trypanothione reductase	–6.91	–6.77	–5.51	–7.09	–8.21
Cruzain	–6.12	–6.22	–5.16	–6.95	–6.58
Phosphodiesterase	–7.06	–6.38	–5.29	–6.78	–7.20
POT1.1	–8.82	–6.28	–7.18	–6.50	–6.18
Acidocalcisomal pyrophosphatase	–6.20	–6.45	–6.93	–6.45	–5.37
Prostaglandin F2a synthase	–6.09	–5.69	–5.94	–6.27	–6.62
Farnesyl diphosphate synthase	–4.77	–7.06	–4.24	–6.23	–5.73
Glucokinase	–5.02	–7.63	–6.58	–6.23	–6.46
POT1.2	–5.47	–6.90	–6.57	–6.19	–6.27
Histidyl-tRNA synthetase	–5.86	–6.43	–6.79	–6.18	–5.43
Dihydrofolate reductase-thymidylate synthase	–6.47	–5.81	–7.94	–6.00	–6.74
Trans-sialidase	–6.90	–5.70	–6.14	–5.73	–5.73
Hypoxanthine phosphoribosyltransferase	–6.22	–5.57	–5.54	–5.68	–4.87
Trypanothione synthetase	–4.70	–5.11	–5.16	–5.32	–4.22
Glucose-6-phosphate isomerase	–3.66	–5.49	–5.02	–5.23	–4.11
Glyceraldehyde-3-phosphate dehydrogenase	–6.08	–4.66	–4.78	–4.96	–5.06
Triosephosphate isomerase	–5.93	–5.17	–5.44	–4.70	–4.13
Pyruvate kinase	–4.41	–4.29	–4.06	–4.45	–2.93
Dihydroorotate dehydrogenase	–4.64	–6.20	–4.67	–4.32	–4.21
Arginine kinase	–5.06	–5.00	–5.05	–4.26	–5.36
Ribose 5-phosphate isomerase type B	–3.93	–3.87	–4.50	–3.83	–3.25
Cyclophilin	–5.36	–3.81	–5.97	–3.59	–4.32
Superoxide dismutase	–4.54	–4.59	–5.83	–3.49	–4.53
Aquaporin	–3.05	–3.98	–4.23	–3.45	–4.29

^aBold values indicate the most probable targets according to score energies.