Computational probing of tavaborole-graphene oxide dual therapeutic agent against the onychomycosis fungal infections

Abstract

In this study, the density functional theory (DFT) simulations was applied to investigate the adsorption of tavaborole (TAV) antifungal drug on the graphene oxide (GO) surface. All possible positions for TAV molecule adsorption on the GO surface were explored to find out which one is energetically favorable. The DFT calculations show that the adsorption energy (Ead) for most stable TAV@GO complex system is highly negative (−28.23 kcal mol−1) which verifies that the adsorption of TAV molecule onto the GO structure is energetically appropriate. The various electronic structure analyses such as frontier molecular orbital (FMO), HOMO-LUMO gap (Eg), dipole moment (DM), chemical potential (µ), global hardness (η), global electrophilisity (ω), and molecular electrostatic potential (MEP) were performed for individual TAV molecule, GO surface and TAV/GO complex system. Moreover, the existence of non-covalent interactions between TAV molecule and GO structure were monitored through natural bond orbital (NBO), non-covalent interactions (NCI), 3D color-filled isosurface presentation, and charge-decomposition analysis (CDA). Due to the significant stability of TAV@GO complex as well as verified antifungal activity of both individual TAV molecule and GO structure, we hope that TAV@GO complex system can act as a promising antifungal binary drug against the onychomycosis infections.