Neurotransmitter-Functionalized Boron Nitride Nanoribbons as Biological Cargo Carriers: Analysis by Density Functional Theory

The structural and electronic properties of boron nitride nanoribbons (BNNRs) adsorbed with two neurotransmitters, dopamine (DA) and adrenaline (AD), have been systematically investigated using electronic structure calculations based on density functional theory to test the feasibility of using BNNRs as a carrier for neurotransmitter (NRT). In order to check the adsorption mechanism of AD and DA on BNNRs, a comparative study onto armchair BNNR (ABNNR) and zigzag BNNR (ZBNNR) was assessed using dispersion corrected density functional theory. Our study reveals that the adsorption of both NRTs effectively modulates the electronic structure of ABNNR and ZBNNR. There is a strong interaction of DA and AD with both BNNRs. However, the AD and DA binds more strongly to ABNNR with the values of −1.013 and −1.144 eV, respectively. DA and AD adsorption on BNNRs significantly modulates the work function of pristine BNNRs. The results of our systematic study aims to understand the impact of BNNRs on NRTs in bio-nano interface and can be used as carrier for neurological medicines, which will further open new perspectives to design new sequencing by undertaking human health as well as live cells.