Synthesis, spectral characterization, DFT calculations and investigation of anticancer properties of carbothioamide and metal (FeII and CrIII) complexes

Schiff base and its metal complexes have a broad application in areas such as medicine, pharmacy, cosmetics, agriculture, plastic industry, dyestuff production, etc. Recently, the anticancer activities of these compounds have been investigated, and it is a matter of curiosity how the effectiveness changes with complexation. 2-(1-(2-Hydroxyphenyl) ethylidene) hydrazine-1carbotioamide (HL) and its metal (Fe-II and Cr-III) complexes have been synthesized and investigated computationally and experimentally. In the calculations, B3LYP-D3/6-31+G(d) for HL and B3LYP-D3/6-31+G(d)(LANL2DZ) for metal complexes have been used. Anticancer properties of these complexes have been investigated against three different cell lines which are breast cancer (MCF-7), colorectal cancer (HT-29) and gastric cancer (SNU-16). XTT test has been used in the cell viability assays. It is found that the studied compounds are active against breast cancer and Fe(II) complex has shown the best activity. Structural properties of compound have been examined computationally and experimentally. Electronic properties of the studied compounds (for HL) have been investigated by Hirshfeld surface analyses and MEP maps. Anticancer properties of studied compounds have been investigated by cell viability assays. It is found that synthesized compounds are only active against breast cell line, MCF-7. The best compound is found as [FeL2] due to the fact that its IC50 has been calculated as 1.62 mu M.