Potential of B 24 N 24 nanocluster for sensing and delivering aloe-emodin anticancer drug: A DFT study

In the present research, the adsorption and release of aloe-emodin anticancer drug on the B24N24 nanocage has been reported in the gas phase and water media at generalized gradient approximation with Perdew, Burke, and Ernzerhof functional using double numerical basis sets and polarization function. The interaction between B24N24 nanocage and aloe -emodin drug shows that adsorption energies of the aloe -emodin drug on B24N24 nanocage for the most stable complexes are-0.87 to-0.75 eV in the gas phase and water media, respectively. The aloe -emodin adsorption caused a notable change in the band gap of the B24N24 nanocage in the studied complexes. Aloe-emodin drug binding to B24N24 also signifi-cantly increased the dipole moment of the drug carrier, which is a desirable property for drug delivery in biological environments. Aloe-emodin drugs can be released from the nanocage in the presence of an external electric field along the Y-axis. The study results show that the B24N24 nanocage may be a potential carrier for delivering aloe-emodin drugs. (c) 2022 Elsevier B.V. All rights reserved.