Abstract
The present work deals with the theoretical investigation of electronic structure features and stability of adenine–thymine (AT) and rare tautomer of adenine–thymine (rAT) base pairs along with their complexes with Cu2+ cation and their interactions with BN doped fullerene (C58BN). All the calculations have been performed with density functional theory using B3LYP functional. Electronic structures of the two base pairs are almost identical. Hence, it is rather difficult to distinguish between the two base pairs on the basis of their electronic properties. As per our theoretical calculations, we have observed that, BN modified fullerene could act as a nano-biosensor for detection of mispairing between these two complementary bases as well as their Cu2+ complexes.
• DFT calculations have been performed on AT and rAT base pairs as well as on their Cu2+ complexes. • Interaction of base pairs and their Cu2+ complexes with BN doped C60 have been studied. • It is found that BN doped C60 could be used as a nanoscale sensor to detect AT and rAT base pairs.