Insights into the adsorption performance of temozolomide on T-based 2D nanosheets from DFT and COSMO calculations
Abstract
configuration, in which TMZ is parallel to the nanosheets, provided the most favorable and stable interaction between TMZ and the nanosheets. Among the materials studied, the adsorption energy of T-AlN was strongest, at -1.56 eV. T-GaN also displayed favorable adsorption performance, with an adsorption energy of -1.16 eV. The HOMO-LUMO band gap reduced by 70.48% for T-AlN and 48.70% for T-GaN. These changes imply improved electronic conductivity and chemical reactivity. These properties are crucial for drug delivery. Furthermore, COSMO surface analysis revealed increased polarity and enhanced solubility of the drug-carrier complexes in aqueous media. This study suggests that T-AlN and T-GaN nanosheets could be suitable carriers for the anticancer drug TMZ.
Fields of Study & Subjects
Nanopore and Nanochannel Transport Studies
Boron and Carbon Nanomaterials Research
2D Materials and Applications
Publication details
- Journal / source
- Nanoscale Advances
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 8
- Issue
- 8
- Pages
- 2713–2725
- Publication date
- 1 January 2026
- Language
- EN