Exploring boron nitride nanostructures for effective pyrazinamide drug delivery: A DFT study

In present investigation, interactions of pyrazinamide molecule with boron nitride nanocones (BNC), boron nitride nanosheet (BNS), and boron nitride nanotube (BNT) as nanostructures have been studied for drug delivery applications via DFT computations. For DFT computations on studied models, two phases (aqueous and gaseous) have been regarded. In both phases, a stabilized complex of nanostructures and pyrazinamide has been obtained based on adsorption energy (Eads) values. According to negative Eads value, an exothermic reaction has been observed. The hydrogen bonding has found in all complexes due to low and positive values of electron density in critical points of bond (rho r) based on the quantum theory of atoms in molecules (QTAIM). Computations outcomes also revealed that there were weak interaction forces for successful and significant unloading of curcumin from carriers in target sites. In order to assess impact of molecular adsorption over electronic features of nanostructures, density of states (DOS) has been analyzed, and outcomes indicated that BNC was more proximate to Fermi energy compared to other nanomaterials. In gaseous phase, Eads values were greater than aqueous phase, which indicates a more robust interaction of molecules with nanostructures. Compared to other nanostructures, curcumin had stronger interaction with BNC based on Eads values. At the end of pyrazinamide adsorption, Delta Eg values were - 1.17, - 0.27, and -0.19 eV for BNC, BNS, and BNT, respectively, which reveal that BNC had more sensitivity than BNS and BNT. Based on computations conducted in present work, nanostructures could potentially be employed to deliver pyrazinamide.