{
  "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.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 8,
  "authors": [
    {
      "name": "Rima Heider Al Omari"
    },
    {
      "name": "Shelesh krishna saraswat"
    },
    {
      "name": "Munthar Kadhim Abosaoda"
    },
    {
      "name": "M. M. Rekha"
    },
    {
      "name": "Subhashree Ray"
    },
    {
      "name": "Kattela Chennakesavulu"
    },
    {
      "name": "Renu Sharma"
    },
    {
      "name": "Aditya Kashyap"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/4fm08ydy06fdx.bib",
  "cited_by": 0,
  "doi": "10.1038/s41598-026-74607-z",
  "fulltext_url": "https://doi.org/10.1038/s41598-026-74607-z",
  "id": "4fm08ydy06fdx",
  "issns": [
    "2045-2322"
  ],
  "landing_url": "https://www.nature.com/articles/s41598-026-74607-z",
  "language": "en",
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0",
  "metadata_licence": null,
  "native_subjects": [
    [
      "lcc",
      "Q"
    ],
    [
      "lcc",
      "R"
    ],
    [
      "openalex",
      "2502|Nanoparticle-Based Drug Delivery"
    ]
  ],
  "openalex": "W7222870736",
  "pdf_url": "https://www.nature.com/articles/s41598-026-74607-z.pdf",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-18",
  "publisher": "Springer Science and Business Media LLC",
  "ris": "https://research.draconitic.com/paper/4fm08ydy06fdx.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:30Z",
      "native_id": "10.1038/s41598-026-74607-z",
      "source": "crossref",
      "url": "https://www.nature.com/articles/s41598-026-74607-z"
    },
    {
      "first_seen": "2026-10-30T13:45:52Z",
      "native_id": "1a04e5eeb49844c48b7b7330fc5b3165",
      "source": "doaj",
      "url": "https://doi.org/10.1038/s41598-026-74607-z"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2502|Nanoparticle-Based Drug Delivery",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Computational DFT and docking investigation of isoproterenol delivery using Al₁₂N₁₂ and Al₁₂O₁₂ inorganic nanocarriers",
  "title_text": "Computational DFT and docking investigation of isoproterenol delivery using Al₁₂N₁₂ and Al₁₂O₁₂ inorganic nanocarriers",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T13:45:52Z",
  "url": "https://research.draconitic.com/paper/4fm08ydy06fdx",
  "venue": "Scientific Reports",
  "versions": []
}