Abstract
In this paper, we report the molecular docking study of graphene oxide and glucose oxidase (GOx) enzyme for a potential glucose biosensing application. The large surface area and good electrical properties have made graphene oxide as one of the best candidates for an enzyme immobilizer and transducer in the biosensing system. Our molecular docking results revealed that graphene oxide plays a role as a GOx enzyme immobilizer in the glucose biosensor system since it can spontaneously bind with GOx at specific regions separated from the active sites of glucose and not interfering or blocking the glucose sensing by GOx in an enzyme-assisted biosensor system. The strongest binding affinity of GOx-graphene oxide interaction is −11.6 kCal/mol and dominated by hydrophobic interaction. Other modes of interactions with a lower binding affinity have shown the existence of some hydrogen bonds (H-bonds). A possibility of direct sensing (interaction) model of glucose by graphene oxide (non-enzymatic sensing mechanism) was also studied in this paper, and showed a possible direct glucose sensing by graphene oxide through the H-bond interaction, even though with a much lower binding affinity of −4.2 kCal/mol. It was also found that in a direct glucose sensing mechanism, the sensing interaction can take place anywhere on the graphene oxide surface with almost similar binding affinity.
Highlights
Graphene is a low dimensional mesoscopic system which is constructed from hexagonally arranged sp2 carbon atoms network [1,2,3,4]
The aim of this research is to elucidate the molecular interaction between graphene oxide with glucose oxidase (GOx) enzyme and glucose with graphene oxide to explore the graphene oxide’s potential in a biosensing system, whether as an enzyme immobilizer or as an active sensing material
The catalytic sites of GOx enzyme which interacts with β-D glucose are GLU 412, HIS 516, HIS
Summary
Graphene is a low dimensional mesoscopic system which is constructed from hexagonally arranged sp carbon atoms network [1,2,3,4] This two-dimensional sheet of carbon allows direct interaction between carbon atoms and its environment, which potentially can be exploited in the sensing mechanisms, such as biosensor [5,6,7,8,9,10], vapor sensor [8,11], gas adsorption [12], and optical sensor [13]. The large span of potential application and its powerful physical properties have made research on graphene one of the hottest topics in material sciences nowadays. Utilizing graphene in biosensing system requires incorporation of other materials to build a graphene composite or thin film electrodes
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