To understand the miglitol adsorption behavior on BC3, BN, and GNS nanosheets using DFT and QTAIM analysis for drug delivery applications

Abstract

Abstract Utilizing nanomaterials in the drug delivery system has a potential impact on administering a drug to a patient’s body, and that helps to reduce the severe adverse effect by carrying them into the targeted cell location. The implementation of boron carbide (BC3), boron nitride (BN), and graphene nanosheet (GNS) as miglitol (MT) drug carriers in both gaseous and fluid phases has been evaluated using density functional theory. We methodically looked at the optimum adsorption energy, frontier molecular orbital, density of state, dipole moment, and UV–vis spectroscopy analysis to grasp the targeted drug delivery capability of these nanostructures. The adsorption energy analysis displayed that MT drug adsorption occurs stably on the nanosheet both in gas (−57.86 kj mol−1) and water (−43.72 kj mol−1) media. This physical interaction is suitable for an undeniable offloading of MT drugs to the targeted site. The outcomes of the quantum theory of atoms in molecules (QTAIM) have also supported these assessments. Our study reveals that the BC3 nanosheet exhibits more stable adsorption of MT drugs than that of BN and GNS.