A DFT study of Se-decorated B12N12 nanocluster as a possible drug delivery system for ciclopirox

Despite the significant role of ciclopirox as a novel anticancer agent to treat various cancers such as breast, liver, colorectal and bladder, it has some adverse effects and poor solubility in water. Hence, the enhancement of ciclopirox polarity is crucial in biological systems. In this work, the effect of selenium decoration on the interaction of ciclopirox drug molecule with B12N12 was investigated using density functional theory (DFT) calculations. Based on structural analysis, C=O group of ciclopirox was chemisorbed on the boron and selenium atoms of B12N12 and Se-B12N12 nanoclusters, respectively. It was found that the selenium decoration significantly improves the reactivity of B12N12 toward ciclopirox. A short recovery time (similar to 2.13 s) was predicted for ciclopirox desorption from the Se-B12N12 nanocluster surface. The vibrational frequency analysis was conducted to survey the vibration frequencies of bonds formed in the CPX/nanocluster complex. The charge transfer process was studied using charge decomposition analysis (CDA). Furthermore, Quantum theory of atoms in molecules (QTAIM) analysis revealed that the non-covalent interactions between CPX and nanoclusters are essential for the delivery process. Finally, electronic properties analysis showed that energy band gap of Se-B12N12 nanocluster is significantly reduced from 0.2835 to 0.2121 a.u after ciclopirox adsorption.