Activity analysis of new N-heterocyclic carbenes and silver N-heterocyclic carbene molecules against novel coronavirus by UV-vis, fluorescence spectroscopy and molecular docking

Abstract

The biggest pandemic that this generation has experienced is still continuing. While researchers concentrated on vaccine studies, development of treatment procedures and anti-viral drugs are other important parts of struggle against Severe Acute Respiratory Syndrome Coronavirus-2. Also, N-heterocyclic carbenes and their metal complexes have been studied recently as pro-drug researches. In this study, complexation and binding behavior of N-heterocyclic carbene precursor and its silver complex with Bovine Serum Albumin were analyzed by UV-vis and fluorescence spectroscopy. The binding constant of the silver N-heterocyclic carbene complex was determined as 1.38(+/- 0.82)x10(6) M-1, and the number of binding sites was also determined as 1.2. The structural, Frontier orbital, and electronic transition analyses were performed by Density Functional Theory/Time-Dependent Density Functional Theory. In addition, docking of the molecules in two different Severe Acute Respiratory Syndrome Coronavirus-2 crystal structures and also in Bovine Serum Albumin crystal structure were carried out with the molecular docking method, which is accepted as an essential tool in pharmaceutical studies. According to the docking results, the interactions of N-heterocyclic carbene and its silver complex are better than studied antiviral drugs, and silver complex has better results than that of precursor.