Potential of B24O24 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 B24O24 nanocage have been reported in the water media and gas phase at GGA/PBE/DNP computational level. The interaction between B24O24 nanocage and CM drug shows that adsorptions of the chlormethine on B24O24 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-g) and work function (phi) of the B24O24 nanocage in the studied complexes. The binding of chlormethine to B24O24 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 B24O24 nanocage is a possible carrier for delivering chlormethine drugs.