| Sumario: | Synthesis and characterization of meso-substituted BODIPY derivatives 1f–i; Synthesis and characterization of formylated BODIPY derivatives 2f, 3c and 3d; Figure S1. Analysis of the chemical structure—antitrypanosomal activity relationship according to the selectivity index (SI) values of the BODIPY derivatives; Figure S2. Analysis of the chemical structure—antileishmanial activity relationship according to the selectivity index values of the BODIPY derivatives; Table S1. Inter-compound distances based on difference counts of Morgan fingerprints of radius 2, normalized so that the maximum distance between the BODYPI derivatives reported in this work was 1.0; Figure S3. Images of the most stable complexes of 1a (a), 1b (b), 1c (c), 1d (d), 1e (e), and 1f (f) with PRLm, as found in the molecular docking studies; Figure S4. Images of the most stable complexes of 1g (a), 1i (b), 1h (c), 2a (d), 2b (e), and 2c (f) with PRLm, as found in the molecular docking studies; Figure S5. Images of the most stable complexes of 2d (a), 2e (b), 2f (c), 3a (d), 3b (e), and 3c (f) with PRLm, as found in the molecular docking studies; Figure S6. Images of the most stable complexes of 3d (a) and 4c (b) with PRLm, as found in the molecular docking studies; Figure S7. Images of the most stable complexes of 1a (a), 1b (b), 1c (c), 1d (d), 1e (e), and 1f (f) with PRTb, as found in the molecular docking studies. Figure S8. Images of the most stable complexes of 1g (a), 1i (b), 1h (c), 2a (d), 2b (e), and 2c (f) with PRTb, as found in the molecular docking studies; Figure S9. Images of the most stable complexes of 2d (a), 2e (b), 2f (c), 3a (d), 3b (e), and 3c (f) with PRTb, as found in the molecular docking studies; Figure S10. Images of the most stable complexes of 3d (a), 4c (b) with PRTb, as found in the molecular docking studies; Figure S11. Adimensional affinities towards the amino acid residues in PRLm impacting the antileishmanial activity of BODIPY derivatives; Table S2. Population of each binding mode for each complex PRLm-BODIPY derivative complex; Table S3. Population of each binding mode for each complex PRTb-BODIPY derivative; Configuration of Autodock Vina used in the docking studies; Python Scripts.
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