Experimental, density functional theory and molecular docking studies about the interaction between 6-MP and DNA: A biosensor study

Abstract

In the paper presents a new DNA biosensor including 6-Mercaptopurine (6-MP), a well-known anticancer drug. Interactions with single-stranded and double-stranded calf thymus DNA (ct ds DNA and ct ss DNA) of the mentioned drugs were checked via experimental and theoretical tools. The experimental part of the article includes the voltammetric analyses made to see the interaction between 6-MP and DNA. Impedance Spectroscopy (EIS) measurements were performed to evaluate changes in charge transfer resistance (Rct) due to interactions on the PGE surface. The limit of detection (LOD) was determined as 2.43 µg/mL and 1.13 µg/mL for ct -dsDNA and ct -ssDNA interaction, respectively. In the experiments, a low-cost electrode frequently used in electrochemical analysis, was preferred the pencil graphite electrode (PGE) was preferred. In the theoretical section, the chemical reactivity of 6-MP was highlighted in the light of Conceptual Density Functional Theory (CDFT) based reactivity descriptors and electronic structure principles. The nature of DNA-drug interaction was highlighted through Molecular Docking analysis and obtained docking results supported the experimental observations. Our study shows the interaction of 6-MP with DNA biosensors. It is an original study as it is being studied for the first time. Therefore, the results obtained will guide researchers in future studies on biosensors.