Insights into the adsorption performance of temozolomide on T-based 2D nanosheets from DFT and COSMO calculations

Key Points

• The research examines how well temozolomide can attach to T-based 2D nanosheets for drug delivery.
• Utilized density functional theory (DFT) for simulations
• Employed COSMO calculations to assess solvent interactions
• Analyzed adsorption energy and stability of drug-nanosheet formations
• Temozolomide shows favorable adsorption on T-based 2D nanosheets
• DFT results indicate strong binding energy values
• COSMO calculations suggest significant interactions in solvent environments