Theoretical calculations of monolayer PtS2 as a drug delivery carrier for ursolic acid.

Ursolic acid (UA) exhibits anti-inflammatory and anti-tumor properties. Developing a nanodrug delivery system for UA can improve its bioavailability. Transition metal sulfides, owing to their distinctive physicochemical characteristics, have emerged as the predominant two-dimensional nanostructures utilized in the advancement of nanodrug delivery systems in recent years. This study employs first-principles calculations to assess the viability of monolayer PtS2 as a carrier for UA. The results indicate that monolayer PtS2 exhibits structural stability as a UA carrier, with an adsorption energy of -3.84 eV. Mulliken charge analysis reveals that UA donates 0.34 |e| to PtS2. Additionally, the application of strain induces a redshift in the optical absorption peak of monolayer PtS2, thereby enhancing its optical absorption capabilities. Furthermore, monolayer PtS2 displays favorable temperature-controlled release properties when utilized as a delivery vehicle for Ursolic acid. These results offer theoretical insights that could inform the development of innovative drug carriers and significantly contribute to the treatment of inflammatory bowel disease.