Superalkali X3O (X = Li, Na, K) doped B12N12 nano-cages as a new drug delivery platform for chlormethine: A DFT approach

Abstract

In the present research, the interaction of chlormethine (CM) anticancer drug through its two sites (N and Cl) with the X₃O-B₁₂N₁₂ nano-cages (X = Li, Na, K) was investigated using the DFT method at the B3LYP/6-31 g(d,p) level of theory in the gas phase and water solution. The adsorption effects on the bond lengths, electronic properties, dipole moment, UV absorption spectra, and excited states of X₃O-B₁₂N₁₂ nano-cages were investigated. According to the calculated thermodynamic parameters, the investigated CM/X₃O-B₁₂N₁₂ complexes in the water solution are more stable in comparison to the gas phase. It was found that adsorption of CM drug through nitrogen atom with the boron atom of Li₃O-B₁₂N₁₂ nano-cage is the most favorable complex with the highest E_ads of −2.50 eV and the drug-adsorbent distance of 1.634 Å. NBO analysis, change in dipole moment, and difference in charges (ΔN) confirmed the electron charge transfer from the N and Cl atoms of CM drug molecule to the B atom of nano-cages. Finally, Quantum theory of atoms in molecules (QTAIM) analysis showed that non-covalent interactions play an important role in drug/nano-cage formation.