Theoretical Studies of MoS2 and Phosphorene Drug Delivery for Antituberculosis Drugs

A systematic understanding of the interactions between the drug and 2D materials carrier at various physiological environments is essential for the development of novel delivery systems. Using density functional theory first-principles calculations, we investigate the electronic and optical properties of functionalized 2D materials (MoS2 and phosphorene) adsorbed with the front-line antituberculosis (TB) drugs isoniazid (INH) and pyrazinamide (PZA). These functional 2D complexes are predicted to be mechanically stable. Both INH and PZA favor physisorption on the basal plane of 2D materials. From the analysis of the density of states and band structures, the band gaps for MoS2 and phosphorene remain unchanged upon the adsorption of PZA or INH, except for the INH/PZA/MoS2 complexes, where shallow gap states appear near the valence band maximum. The formation energy at elevated temperatures and acid environment is found to be smaller compared with that in the low-temperature and neutral environment, thus providing a unique approach for the drug delivery and drug releasing on the targeting positions on the platform of the biofriendly 2D materials. Our findings open up a new avenue for designing novel 2D drug-delivery systems and bring atomistic insight into the structural, electronic, and optical response of anti-TB drugs/2D materials, which we believe have great potential application in combined phototherapy and chemotherapy treatments.