Quantum chemical investigations of AlN-doped C60 for use as a nano-biosensor in detection of mispairing between DNA bases

Abstract

Quantum chemical calculations were carried out to study the electronic structure and stability of adenine–thymine and the rare tautomer of adenine–thymine base pairs along with their Cu2+ complexes and their interactions with AlN-modified fullerene (C58AlN) using Density Functional Theory (B3LYP method). Since, these two forms of base pairs and their Cu2+ complexes have almost similar electronic structures, their chemical differentiation is an extremely difficult task. In this investigation, we have observed that AlN-doped C60 could be used as a potentially viable nanoscale sensor to detect these two base pairs as well as their Cu2+ complexes.