First-principles studies on two-dimensional BO adsorbent as a potential drug delivery platform for TEPA anticancer drug.

The remarkable properties of pristine BO 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 BO in gas and aqueous phases along with electronic structure analysis of complexes. Different adsorption configurations were studied for drug/BO complexes, including the interaction of the C atom of the triangular ring, O atom in the TEPA drug with the B atom in BO, and indirect drug interaction the middle of the R1 ring cavity of the BO nanosheet. The take-up of TEPA prompts a substantial change of 68.13% in the band gap (E) of the BO nanosheet in the most stable complex. The present study results affirmed the application of BO nanosheet as a potential vehicle for TEPA drugs in the treatment of cancerous tissues.