Adsorption of procarbazine anticancer drug over C24 and B12N12 nanocages: A comparative DFT study

This research explores the interaction nature and adsorption energies of the anticancer agent procarbazine with C₂₄ and B₁₂N₁₂ nanocages using Density Functional Theory (DFT), Ab Initio Molecular Dynamics simulations (AIMD), and docking studies. Both nanocages exhibited excellent structural stability and formed favorable interactions with procarbazine through chemisorption phenomena. These interactions ensure robust chemical attraction while preserving the structural integrity of the procarbazine. Thermodynamic analyses confirmed that the adsorption process is energetically favorable, and that B₁₂N₁₂ nanocage shows a stronger interaction compared to the C₂₄ system. Electronic property evaluations, including Density of States (DOS) and Molecular Electrostatic Potential (MEP), indicated that the nanocages do not negatively impact the electronic properties of procarbazine. Furthermore, HOMO-LUMO analyses revealed enhanced stability and change in the reactivity for the drug upon adsorption without compromising its anticancer efficacy. AIMD simulations at physiological temperature confirmed the structural stability of the procarbazine-nanocage complexes, with no dissociation observed. Additionally, the docking studies were conducted to evaluate the interaction potential of various compounds with a 16BP-DNA strand (CACTACAATGTTGCAAT) selected for its low guanine content (15 %). Blind docking of procarbazine revealed stable adducts with binding energies ranging from −4.08 to −5.95 kcal/mol. Procarbazine and other ligands demonstrated greater stability when forming adducts with guanine, suggesting that this interaction plays a critical role in stabilizing compound-DNA adducts. These findings underscore the potential of C₂₄ and B₁₂N₁₂ nanocages as promising candidates for biomedical applications.