Synthesis, Spectral Characterization, DFT Calculations and Investigation of Anticancer Properties of Carbothioamide and Metal (FeII and CrIII) Complexes

Abstract

Schiff base and its metal complexes have a broad application area such as medicine, pharmacy, cosmetics, agriculture, plastic industry, dyestuff production. 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-1-carbotioamide (HL) and its metal (Fe^II and Cr^III) complexes were synthesized and investigated by 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 were used. Anticancer properties of them were investigated against three different cell lines which are breast cancer (MCF-7), colorectal cancer (HT-29) and gastric cancer (SNU-16). XTT test were used in the cell viability assays. It was found that studied compounds has been found active only breast cancer and Fe(II) complex has the best activity. Structural properties of compound were examined by computationally and experimentally. Electronic properties of the studied compounds (for HL) was investigated by Hirsfeld surface analyses and MEP maps. Anticancer properties of studied compounds were investigated cell viability assays. It was found that synthesized compounds are only active against breast cell line, MCF-7. The best compound was found as [FeL₂] due to the fact that its IC₅₀ was calculated as 1.62 µM.