Monolayer WX2 (X = S, Se) as a drug delivery carrier for anticancer drugs hydroxyurea and nitrosourea: a first-principles study.

Cancer continues to pose a major threat to global health, requiring the investigation of novel drug delivery systems to address the drawbacks of current treatments. In our work, we investigated monolayer transition metal dichalcogenides (TMDs) for their possible use as an effective vehicle for the targeted and effective administration of anticancer drugs. We conducted first-principles calculations using density functional theory (DFT) to investigate the interactions between two widely used anticancer drugs, hydroxyurea (HU) and nitrosourea (NU), with WS2 and WSe2 nanosheets. Our findings revealed that both drugs were physisorbed onto the TMDs, demonstrating a favorable negative adsorption energy with a peak of -0.74 eV. Further, the band structure and charge density difference (CDD) analysis were performed to comprehensively elucidate the interaction between the drugs and the carriers. Hirshfeld charge transfer analysis showed that electronic coupling is most significant in the HU-WS2 complex, followed by HU-WSe2, NU-WS2, and NU-WSe2. Moreover, the adsorbed drug molecules can be efficiently desorbed from the substrates upon exposure to visible light, indicating their prospective use in photothermal therapeutic applications. This study also investigated drug recovery times, showing the possibility of long-term drug delivery using temperature-dependent processes, such as photothermal treatment. These findings highlight the potential for developing a theoretical framework to clarify the remarkable ability of WS2 and WSe2 systems to function as highly effective nanocarriers for HU and NU drugs.