Theoretical calculation of PtSe₂ as a potential delivery carrier for anti-spinal cord injury drugs

Abstract Spinal cord injury (SCI) is associated with one of the highest rates of disability among various medical conditions, highlighting the urgent need for effective delivery systems for pharmacological agents aimed at treating SCI. This study investigates the potential of platinum diselenide (PtSe 2 ) as a carrier for the anti-SCI drug progesterone (PROG) through first-principles calculations. The findings indicate that the adsorption structure of PROG on PtSe 2 exhibits stability under applied strain. At the interface of the PROG/PtSe 2 adsorption junction, PROG acts as an electron donor, facilitating the transfer of charge from the PROG layer to the PtSe 2 monolayer. Furthermore, the optical absorption coefficient of the PROG/PtSe 2 adsorption structure in the visible light spectrum is enhanced to 9.6 × 10 4 cm −1 as a result of strain. The correlation between temperature and adsorption energy suggests that PtSe 2 can effectively facilitate the temperature-controlled release of PROG molecules. These computational results provide a theoretical foundation for the application of transition metal sulfides, specifically PtSe 2 , as drug carriers in therapeutic contexts.