A density functional theory study on the adsorption of the β-Lapachone anti-cancer drug onto the MB11N12 (M = Au, Rh and Ru) nanoclusters as a drug delivery

The structural and electronic properties of the pristine and metal(M)-doped B12N12 (M = Ru, Rh and Au) nanoclusters were systematically analyzed using DFT calculations. The results indicate that the B12N12 behaves like a semiconductor with a substantial HOMO-LUMO energy gap of 6.75 eV. The introduction of the metal dopants (Ru, Rh and Au) in the pristine leads to a significant reduction of its gap energy with a variation in Eg ranging from 48.7 % to 80 %. This substantial decrease in the value of Eg underlines the crucial role that the metal can play in the electronic structure and the catalytic performance of the resulting material. The performance of the B12N12 cluster has been greatly improved with doping, and the doped clusters can be used in advanced technological applications. In order to explore the surface reactivity and sensing performance of the B12N12 nanocluster and their counterparts doped with transition metals such as Ru, Rh and Au towards the molecule cancer drugs, we systematically studied the adsorption behavior of the β-lapachone drug onto their surface. The molecule drug exhibited strong binding to B12N12 with adsorption energies of – 31.42 to – 40.0 kcal mol−1 for the two most stable configurations. For the metal-doped B12N12 nanoclusters, the highest adsorption energy (– 68.0 kcal mol−1) was obtained for the cluster doped by the Ru atom. The charge transfer analysis confirmed that β-lapachone gives electrons to nanoclusters, improving their chemical stability. In addition, the evaluation of the solvation energies indicates an improvement in drug delivery performance in biological environment. This study demonstrates the promise of the metal-doped B12N12 nanoclusters as effective carriers for the β-lapachone drug, highlighting their stability, reactivity and suitability for drug delivery applications.