Exploring curcumin interactions with BN nanostructures: A DFT approach

Abstract

Density functional theory (DFT) calculations were performed to investigate the curcumin adsorption at the surfaces of two boron nitride (BN) nanostructures including nanosheet (BNNS) and nanotube (BNNT). The singular models were optimized to reach the stabilized structures and to evaluate electronic features. Next, performing optimization processes on interacting systems yielded formations of bimolecular complexes through occurrence of physical interactions. For curcumin, keto and enol tautomeric forms were investigated for participating in interactions with the BN nanostructures, in which the enol form was seen for participating in stronger interactions with both of BNNS and BNNT surfaces in comparison with the keto form. Based on such interactions, electronic molecular orbital features detected the effects of molecular communications to show benefit of employing BN nanostructures for drug delivery purposes. Moreover, BNNS was seen to work better than BNNT for such purpose of adsorption and detection of curcumin substance.