Synthesis in combination with Biological and Computational evaluations of selenium-N-Heterocyclic Carbene compounds

Abstract

Bis-imidazolium salts and their Se-NHC adducts were designed, synthesized, and characterized by various spectroscopic techniques. Density Functional Theory (DFT) was applied on designed molecules through the basis set of hybrid functional B3LYP/6-31 G level of theory. To estimate the structural properties of tested compounds and their influence on biological applications, the HOMO and LUMO energy levels and their energy gaps were calculated. Theoretical studies were used to elaborate on the optical properties of salts and respective selenium adducts. The synthesized salts and N-Heterocyclic carbenes adducts of selenium (Se-NHCs) were tested in vitro against the Breast Adenocarcinoma cell line (MCF-7) by cell viability measurements. It was found that the N-alkylated substitutions on imidazolium salts have more significant free radical scavenging property whereas the reverse case was observed in the selenium compounds. All the compounds except M1 were not showing prominent cytotoxicity against cancerous cell lines.