Thermal stability of water polyhedra with square faces

The remarkable properties of pristine B₃O₃ nanosheet as a nanocarrier for adsorption and desorption of TEPA anticancer drug for designing potential drug delivery platform were investigated using periodic DFT calculations. We studied the adsorption energy of all stable complexes formed between the drug molecule and B₃O₃ in gas and aqueous phases along with electronic structure analysis of complexes. Different adsorption configurations were studied for drug/B₃O₃ complexes, including the interaction of the C atom of the triangular ring, O atom in the TEPA drug with the B atom in B₃O₃, and indirect drug interaction the middle of the R1 ring cavity of the B₃O₃ nanosheet. The take-up of TEPA prompts a substantial change of 68.13% in the band gap (E_g) of the B₃O₃ nanosheet in the most stable complex. The present study results affirmed the application of B₃O₃ nanosheet as a potential vehicle for TEPA drugs in the treatment of cancerous tissues.