Neurotransmitter amino acid adsorption by metal decorated boron nitride nanosheets: DFT study on neural disease prediagnosis system

Gamma aminobutyric acid (GABA) and Glutamate (Glu) are important neurotransmitters in the central nervous system of mammals. The concentration balance between GABA and Glu, more generally the excitatory and inhibitory balance, is very important for the proper functioning of neural activities. Disruption of this balance causes neural diseases to occur. Understanding the behavior and interactions of these neurotransmitters allows developing new and effective treatment methods. Boron nitride nanoplates (BNNSs) are preferred in many fields due to their high thermal conductivity for various applications, as well as electrical insulation and extreme thermal and chemical stability. BNNS is an ideal biosensor candidate with these features. A biosensor is a device that measures biological or chemical reactions by generating signals proportional to the concentration of an analyte in the reaction In this study, pristine and iron (Fe), copper (Cu), and platinum (Pt) metal-doped boron nitride nanosheet (BNNS) structures possibility of biosensor, adsorbent, and neural disease prediagnosis system for gamma amino butyric acid (GABA) and Glutamate (Glu) molecules were investigated by Density Functional Theory (DFT). DFT calculations were made with the WB97XD hybrid method, which takes into account variation and correlation effects. Metal atoms were doped to replace both boron (B) and nitrogen (N) atoms of BNNS. After GABA and Glu adsorption, all adsorption energies in the structure were calculated as negative values for all structures. The lowest adsorption energy and enthalpy values reached -42.1 kcal/mol and -42.7 kcal/mol, respectively. According to the Gibbs free energy (∆G) values of adsorption, most adsorption reactions can occur spontaneously. During adsorption, charge transfer occurred from GABA and Glu molecules to BNNS structures. When we look at the RDG analysis, the regions close to zero, that is, the green colored areas on the distribution map, indicate Van der Waals interactions. Based on this, Van der Waals interactions can be mentioned in GABA and Glu adsorbed BNNS structures. According to the results, Fe-doped BNNS and Cu-doped BNNS can be used as electronic and work-function biosensors for GABA molecule and Glu molecule, respectively. This study may lead to future biosensor studies, adsorption studies of neurotransmitter amino acids other than GABA and Glu, and BN nanostructure studies modified with different metal additives.