Boronic Acid Decorated Graphene Nano Flakes for Glucose Sensing in Diabetes: A DFT Prediction

The requirement of high-sensitivity, accurate and rapid determination of glucose in human blood is major challenge from clinical perspective. In this work, boronic acids (BAs) and derivatives were successfully functionalized over graphene nano flakes (GNF) surface as a sensing platform to spot Glucose molecule. The density functional theory-based investigation has been carried out by considering geometrical optimization, density of states, and molecular energy spectrum. Further, molecular properties like molecular orbital investigations, energy gap, chemical hardness, chemical softness, have been evaluated in order to distinguish the rate of reaction and binding energy between GNF-BA and Glucose. Results show that BAs derivatives were physisorbed/chemisorbed over GNF surface. Moreover, the analyte formed the covalent interactions with its diol group towards the trigonal structured B atom of BAs and provided the sensing signal by modifying the DOS peaks of sensing platform. Eventually, the sensitivity of different BA’s derivatives @GNF to Glucose sensing were compared. These findings show the variation at molecular and atomic level behaviour of GNF-BA sensing platform in presence/absences of Glucose. Therefore, our DFT predictions have application in designing sensor in area of biomolecules and bioelectronics for healthcare sector.