Phosphorus encapsulated gallium nitride and aluminum nitride nanotubes as nonenzymatic sensors for fructose, glucose, and xylose sugars as biomarkers for diabetes-mellitus: Outlook from computational study

Abstract

Excessive sugar consumption has been correlated with various adverse health outcomes, encompassing both short-term and long-term implications for human well-being. Traditional approaches for sugar detection, such as chromatography, spectroscopy, and enzymatic assays, necessitate significant time, specialized equipment, and expertise. In this study, we explore the potential of phosphorus-doped Gallium nitride (P@GaNNT) and aluminum nitride (P@AlNNT) nanotubes as novel means to detect three distinct sugars: fructose (F), glucose (G), and xylose (X). To investigate their capabilities, we employ density functional theory (DFT) computations at the B3LYP-D3(BJ)/def2-SVP methodology. The molecular orbital analysis of the complexes provided evidence of reduced energy gap (Eg) values compared to the surfaces in their pristine states. The X_P@AINNT interaction was the most stable complex, with an energy gap (Eg) value of 4.408eV while G_P@AINNT was the most reactive complex, with an Eg value of 0.545eV. When these complexes were evaluated in a solvent (water), their stability was found to be higher than their reactivity, as evidenced by the increased Eg values for each complex. Results from topological studies (QTAIM and NCI) showed the presence of covalent, electrostatic, and weak van der Waals interactions among atoms in these systems. The adsorption energies for F_P@AlNNT and F P@GaNNT indicated that fructose was chemisorbed onto P@AlNNT and P@GaNNT, with values of -1.442eV and -1.469eV, respectively. On the other hand, glucose and xylose were found to be physiosorbed on P@GaNNT and P@AlNNT, based on the positive results from their adsorption. This study demonstrated the potential of P@AlNNT and P@GaNNT as valuable tools for sugar detection.