{
  "abstract": "A hydrothermal crystallization screen was conducted to expand the solid-form landscape of berberine. Hydrolysis of saccharin under the applied conditions produced 2-sulfobenzoic acid, leading to the formation of a new crystalline berberine–2-sulfobenzoate salt (BER–SBA). Single-crystal X-ray diffraction established a 1:1 salt structure stabilized by C–H•••O interactions between berberine and sulfobenzoate ions and O–H•••O interactions between neighboring sulfobenzoate units. Agreement between the experimental and simulated powder X-ray diffraction patterns confirmed the phase identity of the bulk material. BER–SBA exhibited a higher differential scanning calorimeter onset temperature than the investigated berberine chloride sample (257.6 °C ± 0.5 °C) and underwent single-step decomposition after melting, indicating greater apparent thermal robustness up to the melting transition. FT–Raman spectroscopy and density functional theory calculations using a 1:2 molecular cluster provided complementary insight into the local intermolecular interactions. The Quantum Theory of Atoms in Molecules (QTAIM), reduced-density-gradient, natural bond orbital, and molecular electrostatic potential analyses supported the hydrogen-bonding and charge-transfer network associated with intermolecular stabilization within the modeled assembly. Frontier-orbital analysis further indicated that salt formation altered the calculated electronic properties of the system. Furthermore, molecular docking demonstrated favorable binding affinities against 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA) reductase, mitogen-activated protein kinase (MAPK), and Nrf2 targets, respectively. Overall, the crystallographic, thermal, spectroscopic, and computational results establish BER–SBA as a distinct crystalline berberine salt and provide a molecular-level understanding of its solid-state stabilization. These findings support BER–SBA as a promising solid form for further pharmaceutical evaluation, particularly with respect to hygroscopicity and formulation performance.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Physics, University of Lucknow, Lucknow, India",
    "Chemistry of Interfaces, Luleå University of Technology, Luleå, Sweden",
    "Department of Physics, Deen Dayal Upadhyaya Gorakhpur University, Gorakhpur, India"
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 4,
  "authors": [
    {
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        0
      ],
      "name": "Anubha Srivastava"
    },
    {
      "affs": [
        0
      ],
      "name": "Preeti Prajapati"
    },
    {
      "affs": [
        1
      ],
      "name": "Manishkumar R. Shimpi"
    },
    {
      "affs": [
        0,
        2
      ],
      "name": "Poonam Tandon"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/cjm652bn7mq2t.bib",
  "cited_by": 0,
  "doi": "10.3389/fchem.2026.1971429",
  "fulltext_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC13731199/",
  "id": "cjm652bn7mq2t",
  "issns": [
    "2296-2646"
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  "landing_url": "https://doi.org/10.3389/fchem.2026.1971429",
  "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": [
    [
      "heading",
      "Original Research"
    ],
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      "openalex",
      "1606|Crystallography and molecular interactions"
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  "openalex": "W7223091368",
  "pdf_url": "https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2026.1971429/pdf",
  "pmcid": "PMC13731199",
  "pmid": "42984917",
  "published": "2026-10-21",
  "publisher": "Frontiers Media SA",
  "ris": "https://research.draconitic.com/paper/cjm652bn7mq2t.ris",
  "sources": [
    {
      "first_seen": "2026-11-08T12:21:26Z",
      "native_id": "PMC13731199",
      "source": "pmc",
      "url": "https://doi.org/10.3389/fchem.2026.1971429"
    }
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  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1606|Crystallography and molecular interactions",
      "subfield": "physical"
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  ],
  "title": "Synthesis, crystal structure, and characterization of a new crystalline berberine–2-sulfobenzoate salt, integrating vibrational spectroscopy and quantum chemical investigation",
  "title_text": "Synthesis, crystal structure, and characterization of a new crystalline berberine–2-sulfobenzoate salt, integrating vibrational spectroscopy and quantum chemical investigation",
  "type": "peer-reviewed",
  "updated_at": "2026-11-08T12:21:26Z",
  "url": "https://research.draconitic.com/paper/cjm652bn7mq2t",
  "venue": "Frontiers in Chemistry",
  "versions": []
}