{
  "abstract": "This study investigates the molecular organization and interaction behavior of curcumin in a choline chloride (ChCl):glycerol (Gly):β-cyclodextrin (βCD) supramolecular deep eutectic solvent (supraDES) using classical all-atom molecular dynamics (MD) simulations. The formation of the βCD-containing supraDES and its interactions with curcumin were analyzed mainly using molecular snapshots, radial distribution functions (RDFs), hydrogen bond analysis, interaction energies, density profiles, and root-mean-square deviation (RMSD). Regarding supraDES formation, molecular structure, RDF, hydrogen bond, and interaction energy analyses revealed that the incorporation of βCD modifies the local coordination environment of the DES components. Upon curcumin addition, a correlation between curcumin and βCD was observed, indicating a preferential association between curcumin and the supramolecular host, as revealed by the analysis of classical all-atom MD simulation outputs. Future studies should combine MD simulations with experimental investigations and enhanced free-energy calculations to further elucidate the host–guest binding mechanisms and assess the potential of βCD-based supraDESs for curcumin solubilization and delivery.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Natural Sciences, Astana International University, Astana 010000, Kazakhstan",
    "National Laboratory Astana, Nazarbayev University, Astana 010000, Kazakhstan",
    "Department of Chemistry, L.N. Gumilyov Eurasian National University, Astana 010000, Kazakhstan",
    "Department of Chemistry, Nazarbayev University, Astana 010000, Kazakhstan",
    "Department of General and Biological Chemistry, National Medical University Named After Toregeldy Sharmanov, Astana 010000, Kazakhstan",
    "School of Intelligent Systems, Astana IT University, EXPO C1, Mangilik El 55/11, Astana 010000, Kazakhstan",
    "Department of Pharmaceutical and Toxicological Chemistry, Asfendiyarov Kazakh National Medical University, Almaty 050012, Kazakhstan",
    "Department of Chemistry and Technology of Organic Substances, Natural Compounds and Polymers, Al-Farabi Kazakh National University, Almaty 050000, Kazakhstan",
    "Institute of Solid State Physics, University of Latvia, LV-1063 Riga, Latvia"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 11,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Damen Nurgaliyeva"
    },
    {
      "affs": [
        1
      ],
      "name": "Mirat Karibayev",
      "orcid": "0000-0002-2513-9987"
    },
    {
      "affs": [
        2
      ],
      "name": "Galiya Baisalova"
    },
    {
      "affs": [
        2
      ],
      "name": "Anuar Aldongarov"
    },
    {
      "affs": [
        1
      ],
      "name": "Aitkazy Kaisha"
    },
    {
      "affs": [
        3
      ],
      "name": "Zhaksylyk Suiindik",
      "orcid": "0009-0000-2022-5424"
    },
    {
      "affs": [
        4
      ],
      "name": "Aizhan Zeinuldina",
      "orcid": "0009-0003-3586-8248"
    },
    {
      "affs": [
        5
      ],
      "name": "Yerbolat Kalpakov",
      "orcid": "0000-0002-8898-7190"
    },
    {
      "affs": [
        6
      ],
      "name": "Sarzhan Sharipova"
    },
    {
      "affs": [
        7
      ],
      "name": "Kulzada Bazhykova"
    },
    {
      "affs": [
        8
      ],
      "name": "Sergei Piskunov",
      "orcid": "0000-0002-8768-0736"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/9hxwczmp346h5.bib",
  "cited_by": 0,
  "doi": "10.3390/molecules31213844",
  "fulltext_url": null,
  "id": "9hxwczmp346h5",
  "issns": [
    "1420-3049"
  ],
  "landing_url": "https://www.mdpi.com/1420-3049/31/21/3844",
  "language": null,
  "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": [
    [
      "openalex",
      "1503|Ionic liquids properties and applications"
    ]
  ],
  "openalex": "W7223707939",
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-25",
  "publisher": "MDPI AG",
  "ris": "https://research.draconitic.com/paper/9hxwczmp346h5.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:18:42Z",
      "native_id": "10.3390/molecules31213844",
      "source": "crossref",
      "url": "https://www.mdpi.com/1420-3049/31/21/3844"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1503|Ionic liquids properties and applications",
      "subfield": "catalysis"
    }
  ],
  "title": "Molecular Insights into β-Cyclodextrin-Based Supramolecular Deep Eutectic Solvent Formation and Its Interactions with Curcumin",
  "title_text": "Molecular Insights into β-Cyclodextrin-Based Supramolecular Deep Eutectic Solvent Formation and Its Interactions with Curcumin",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:18:42Z",
  "url": "https://research.draconitic.com/paper/9hxwczmp346h5",
  "venue": "Molecules",
  "versions": []
}