File S1 - Exploring the Anti-Cancer Activity of Novel Thiosemicarbazones Generated through the Combination of Retro-Fragments: Dissection of Critical Structure-Activity Relationships

This file reports the chemical characterization of thiosemicarbazides and thiosemicarbazones, X-ray data for selected thiosemicarbazones and thiosemicarbazides, HPLC purity data, isosbestic curves and anti-proliferative activity color maps. Figure S1, The crystal structure of 4-ethylpiperazine-1-carbothiohydrazide (a). Figure S2, The crystal structure of Z-N′-(di(pyridin-2-yl)methylene)-4-(pyridin-2-yl)piperazine-1-carbothiohydrazide (1d). Figure S3, The absorbance spectrum of 2f and its Fe3+ complexes prepared in situ to obtain 1∶1, 2∶1, 4∶1, 5∶1, and 10∶1 ligand:Fe ratios. Figure S4, Color maps of the anti-proliferative activity of series 1–6 in several tumor cell-types and normal human dermal fibroblast (NHDF) cells. Red represents the thiosemicarbazones with the greatest anti-proliferative activity (IC50: <1 µM), yellow represents the thiosemicarbazones with moderate activity (IC50: 1–6.25 µM) and grey represents those analogs with poor anti-proliferative effects (IC50>6.25 µM). Table S1, Crystal data of a and 1d. Table S2, HPLC purity data for all chelators of series 1–6.
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