title: 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 Cu 2+ complexes and their interactions with AlN-modified fullerene (C58AlN) using Density Functional Theory (B3LYP method). Since, these two forms of base pairs and their Cu 2+ complexes have almost similar electronic structures, their chemical differentiation is an extremely difficult task. In this investigation, we have observed that AlN-doped C 60 could be used as a potentially viable nanoscale sensor to detect these two base pairs as well as their Cu2+ complexes.
authors.affiliation: Promising Centre for Sensors and Electronic Devices, College of Arts and Science, Najran University, Najran, KSA.
authors.forename: Shamoon Ahmad
authors.initials: SA
authors.lastname: Siddiqui
authors.forename: Nadir
authors.initials: N
authors.lastname: Bouarissa
authors.forename: Tabish
authors.initials: T
authors.lastname: Rasheed
authors.forename: A
authors.initials: A
authors.lastname: Al-Hajry
mesh_terms: D017607:Aluminum Compounds / Q000737:chemistry*; D020029:Base Pairing; D015374:Biosensing Techniques; D004247:DNA / Q000737:chemistry*; D037741:Fullerenes / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D036103:Nanotechnology; D009690:Nucleic Acid Conformation
chemical_list: D017607:Aluminum Compounds; D037741:Fullerenes; C052045:aluminum nitride; D004247:DNA; C069837:fullerene C60