First-principles calculations on monolayer WX2 (X = S, Se) as an effective drug delivery carrier for anti-tuberculosis drugs

Abstract

Tuberculosis (TB) remains a major global health concern, necessitating the exploration of novel drug delivery systems to combat the challenges posed by conventional approaches. We investigated the potential of monolayer transition metal dichalcogenides (TMDs) as an innovative platform for efficient and targeted delivery of antituberculosis drugs. Specifically, the electronic and optical properties of prominent TB drugs, isoniazid (INH) and pyrazinamide (PZA), adsorbed on tungsten diselenide (WSe₂) and tungsten disulfide (WS₂) monolayers were studied using first-principles calculations based on density functional theory (DFT). The investigation revealed that the band gaps of WSe₂ and WS₂ monolayers remain unaltered upon adsorption of PZA or INH, with negative adsorption energy indicating stable physisorption. We explored different vertical and horizontal configurations, and the horizontal ones were more stable. When INH and PZA drugs were horizontally adsorbed together on WSe₂, the most stable configuration was found with an adsorption energy of −2.35 eV. Moreover, the adsorbed drugs could be readily released by light within the visible or near-infrared (NIR) wavelength range. This opened up possibilities for their potential application in photothermal therapy, harnessing the unique properties of these 2D materials. The comprehensive analysis of the band structures and density of states provides valuable insights into how the drug molecules contributed to the conduction and valence bands. The optical responses of anti-TB drugs adsorbed in 2D WSe₂ and WS₂ were similar to those of pristine 2D WSe₂ and WS₂. We demonstrated the temperature-dependent release mechanism of our 2D WSe₂ and WS₂ drug complexes, confirming the feasibility of releasing the discussed anti-tuberculosis drugs by generating heat through photothermal therapy. These findings hold significant promise for developing innovative drug delivery systems that have enhanced efficacy for targeted and low-toxic TB treatment.