  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. 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 optical responses
of anti-TB drugs adsorbed in 2D WSe2 and WS2 were similar to 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.
