Here we present the results of a study relating molecular/electronic structure with cytotoxicity for a series of β- carboline-dithiocarbamate derivatives against four tumoral cell lines. The electronic structure of all systems was calculated at the B3LYP/6-31G(d,p) level with full geometry optimization. Statistically significant results were obtained for all tumoral cell lines. The analysis of the proposed pharmacophores allows identifying several atoms that can be used as targets for substitution and control of cytotoxicity.
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