Computational DFT and docking investigation of isoproterenol delivery using Al₁₂N₁₂ and Al₁₂O₁₂ inorganic nanocarriers
Abstract
The development of efficient nanocarriers for catecholamine drugs remains a critical challenge in cardiovascular therapeutics. This study presents the first comprehensive computational investigation of aluminum-based nanoclusters (Al₁₂N₁₂ and Al₁₂O₁₂) as drug delivery vehicles for Isoproterenol, a synthetic catecholamine used in managing bradycardia, heart block, and cardiac arrest. Using density functional theory (DFT) at the B3LYP/6-311 + G(d) level, the adsorption of Isoproterenol onto these nanoclusters was systematically evaluated through geometric, electronic, and spectroscopic analyses. The calculated binding energies ranged from ‒29 to ‒33 kcal/mol for Isoproterenol/Al₁₂N₁₂ complexes and from ‒61 to ‒88 kcal/mol for Isoproterenol/Al₁₂O₁₂ complexes in gas phase, and ranged from ‒25 to ‒28 kcal/mol for Isoproterenol/Al₁₂N₁₂ complexes and from ‒54 to ‒75 kcal/mol for Isoproterenol/Al₁₂O₁₂ complexes in water phase, suggesting favorable adsorption interactions, with Al₁₂O₁₂ exhibiting stronger interactions due to the higher electronegativity of oxygen. A substantial increase in dipole moment upon complexation suggests which may contribute to improved aqueous solubility and potentially facilitate cellular uptake, favorable attributes for drug delivery applications. Molecular docking against the β₁-adrenergic receptor (β₁AR) revealed that the Isoproterenol/nanocluster complexes achieved docking scores of‒15.98 and ‒16.56 kcal/mol for Al₁₂N₁₂ and Al₁₂O₁₂ complexes, respectively, markedly superior to free Isoproterenol (‒7.41 kcal/mol). Ab initio molecular dynamics (AIMD) simulations at 300 K further supported the thermal and structural stability of the most stable Isoproterenol/Al₁₂N₁₂ and Isoproterenol/Al₁₂O₁₂ complexes under the simulated conditions, with no apparent dissociation or major structural distortion during the 10 ps trajectories. These findings suggest Al₁₂N₁₂ and Al₁₂O₁₂ nanoclusters as promising, previously unexplored carriers for Isoproterenol, offering a foundation for experimental validation and future development of inorganic nanocarrier-based delivery systems for cardiovascular drugs.
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BibTeX
@article{omari2026computational,
title = {{Computational DFT and docking investigation of isoproterenol delivery using Al₁₂N₁₂ and Al₁₂O₁₂ inorganic nanocarriers}},
author = {Rima Heider Al Omari and Shelesh krishna saraswat and Munthar Kadhim Abosaoda and M. M. Rekha and Subhashree Ray and Kattela Chennakesavulu and Renu Sharma and Aditya Kashyap},
journal = {Scientific Reports},
year = {2026},
month = oct,
doi = {10.1038/s41598-026-74607-z},
url = {https://www.nature.com/articles/s41598-026-74607-z},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Computational DFT and docking investigation of isoproterenol delivery using Al₁₂N₁₂ and Al₁₂O₁₂ inorganic nanocarriers
AU - Rima Heider Al Omari
AU - Shelesh krishna saraswat
AU - Munthar Kadhim Abosaoda
AU - M. M. Rekha
AU - Subhashree Ray
AU - Kattela Chennakesavulu
AU - Renu Sharma
AU - Aditya Kashyap
PY - 2026
DA - 2026/10/18
JO - Scientific Reports
DO - 10.1038/s41598-026-74607-z
UR - https://www.nature.com/articles/s41598-026-74607-z
AB - The development of efficient nanocarriers for catecholamine drugs remains a critical challenge in cardiovascular therapeutics. This study presents the first comprehensive computational investigation of aluminum-based nanoclusters (Al₁₂N₁₂ and Al₁₂O₁₂) as drug delivery vehicles for Isoproterenol, a synthetic catecholamine used in managing bradycardia, heart block, and cardiac arrest. Using density functional theory (DFT) at the B3LYP/6-311 + G(d) level, the adsorption of Isoproterenol onto these nanoclusters was systematically evaluated through geometric, electronic, and spectroscopic analyses. The calculated binding energies ranged from ‒29 to ‒33 kcal/mol for Isoproterenol/Al₁₂N₁₂ complexes and from ‒61 to ‒88 kcal/mol for Isoproterenol/Al₁₂O₁₂ complexes in gas phase, and ranged from ‒25 to ‒28 kcal/mol for Isoproterenol/Al₁₂N₁₂ complexes and from ‒54 to ‒75 kcal/mol for Isoproterenol/Al₁₂O₁₂ complexes in water phase, suggesting favorable adsorption interactions, with Al₁₂O₁₂ exhibiting stronger interactions due to the higher electronegativity of oxygen. A substantial increase in dipole moment upon complexation suggests which may contribute to improved aqueous solubility and potentially facilitate cellular uptake, favorable attributes for drug delivery applications. Molecular docking against the β₁-adrenergic receptor (β₁AR) revealed that the Isoproterenol/nanocluster complexes achieved docking scores of‒15.98 and ‒16.56 kcal/mol for Al₁₂N₁₂ and Al₁₂O₁₂ complexes, respectively, markedly superior to free Isoproterenol (‒7.41 kcal/mol). Ab initio molecular dynamics (AIMD) simulations at 300 K further supported the thermal and structural stability of the most stable Isoproterenol/Al₁₂N₁₂ and Isoproterenol/Al₁₂O₁₂ complexes under the simulated conditions, with no apparent dissociation or major structural distortion during the 10 ps trajectories. These findings suggest Al₁₂N₁₂ and Al₁₂O₁₂ nanoclusters as promising, previously unexplored carriers for Isoproterenol, offering a foundation for experimental validation and future development of inorganic nanocarrier-based delivery systems for cardiovascular drugs.
SN - 2045-2322
ER -