Adsorption of procarbazine anticancer drug over C24 and B12N12 nanocages: A comparative DFT study
Por:
Celaya C.A., Martínez del Sobral Sinitsyna C., Hernández-Ayala L.F., Solórzano M., Araiza D.G., Reina M.
Publicada:
1 ene 2025
Resumen:
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. © 2025 The Authors
Filiaciones:
Celaya C.A.:
Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Km. 107 Carretera Tijuana-Ensenada, B.C., Ensenada, C.P. 22800, Mexico
Martínez del Sobral Sinitsyna C.:
Departamento de Química Inorgánica y Nuclear, Facultad de Química, Universidad Nacional Autónoma de México, Ciudad de México, C.P. 04510, Mexico
Hernández-Ayala L.F.:
Departamento de Química Inorgánica y Nuclear, Facultad de Química, Universidad Nacional Autónoma de México, Ciudad de México, C.P. 04510, Mexico
Solórzano M.:
Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Km. 107 Carretera Tijuana-Ensenada, B.C., Ensenada, C.P. 22800, Mexico
Araiza D.G.:
Instituto de Física, Departamento de Física Química, Universidad Nacional Autónoma de México, Ciudad de México, C.P. 04510, Mexico
Reina M.:
Departamento de Química Inorgánica y Nuclear, Facultad de Química, Universidad Nacional Autónoma de México, Ciudad de México, C.P. 04510, Mexico
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