Synthesis and Characterization of Novel Benzimidazolium Type NHC Molecule and Its Silver Complex and Their Theoretical Analysis for Potential Anti-Cancer Activity

Abstract

N-heterocyclic carbenes have initially attracted great attention of the chemists in consequence of their catalytic activity. The favorable results were also obtained in bioactivity studies for N-heterocyclic carbenes, and their transition metal complexes in following years. Theoretical methods deliver beneficial data about the several activities of molecules. One of them is the frontier orbital analysis, which supplies data about the reactivity of molecules. Another method is investigation of the molecular activity against crystals of certain macromolecules using molecular docking methods. In this study, novel 1-allyl-3-(cyclohexylmethyl)benzimidazoliumbromide and bromo[1-allyl-3-(cyclohexylmethyl)benzimidazolium-2-ylidene]silver(I) were synthesized and characterized. The characterizations were also supported by spectroscopical and theoretical methods. In order to have foresight about the bioactivities of these molecules, molecular docking methods were used to get information about the interactions between molecules and VEGFR-2, which regulates the angiogenesis, and DNA.