Recovered fluorescence of the Cd-nanocluster-Hg(II) system based on experimental results and computational methods

Abstract

Human Serum Albumin, a plasma protein existing in abundance, was selected as a template and reducing agent for the formation of CdNCs due to two factors: its stability and low cost. In the presence of human serum albumin (HSA), a selective and sensitive, low-cost, environmental friendly, and label-free off-on fluorescent sensor was synthesized and characterized for a bioaccumulating and toxic heavy metal, Hg²⁺ and biothiols. HSA - CdNCs can specifically recognize Hg²⁺ through aggregating NCs and causing fluorescence quenching. Subsequently, with increase in the concentration of biothiols, Hg²⁺ was eliminated from the surface of NC, while the fluorescence was restored. The calculated limits of detection (LOD) were 55 pM for Hg(II) and 14 nM for GSH, respectively. The assay was capable of detecting Hg²⁺ ions and GHS at different concentrations in the range of 0.008 to 8530 nM and 7.5-5157 nM, respectively. Furthermore, the appropriate molecular mechanics (MM) as well as quantum mechanical (QM) methods were performed to optimize and the theoretical investigation of the discussed HSA-profile structures and its interactions with the Cd-NCs (one atom of Cd), Hg²⁺ and glutathione (G).

Keywords: Glutathione; Human serum albumin; Molecular Mechanics; Nanoclusters; Quantum Mechanical.