In silico selection of an aptamer for the design of aptamer-modified magnetic beads bearing ferrocene co-immobilized label for capacitive detection of acetamiprid

Abstract

In silico evaluation of aptamer/target interactions can facilitate the development of efficient biosensor with high specificity and affinity. In this work, we present in silico, i.e. structural similarity, molecular docking and molecular dynamics selection of the aptamer with sufficient binding properties for acetamiprid (ACE), a nicotine-like pesticide, and its use to design aptamer-modified magnetic beads bearing ferrocene co-immobilized label for capacitive detection of ACE. Taking advantages of the aptamer higher stability and binding affinity, the specific properties of magnetic beads and the redox properties of ferrocene moiety, the developed aptasensor showed promising analytical performances for ACE detection, using electrochemical capacitance spectroscopy, with a linear response ranging from 1 fM to 100 pM and a limit of detection of 0.94 fM (S/N = 3). Furthermore, it was successfully applied to detect ACE in fortified tomatoes samples, proving a promising approach for routine detection of pesticide in real agricultural samples.

Keywords: Acetamiprid; Aptasensor; Capacitive detection; Docking; Ferrocene; Magnetic beads; Molecular dynamics.