Potential of BO nanocluster for sensing and delivering chlormethine anticancer drug: a DFT study.

In the present research, the adsorption and release of chlormethine (CM) drug on the BO nanocage have been reported in the water media and gas phase at GGA/PBE/DNP computational level. The interaction between BO nanocage and CM drug shows that adsorptions of the chlormethine on BO nanocage for the most stable complexes are - 1.47 to - 1.36 eV in the gas phase and water media, respectively. The CM adsorption caused a notable change in the band gap (E) and work function (Φ) of the BO nanocage in the studied complexes. The binding of chlormethine to BO also significantly increased the polarity of the drug carrier, which is a desirable property for drug delivery in biological environments. CM drugs can be released from the nanocage in the presence of an external electric field along the X-axis direction. The present study results show that the BO nanocage is a possible carrier for delivering chlormethine drugs.