{
  "abstract": "β-cyclodextrin (β-CD) plays a crucial role in advanced drug delivery processes, with potential applications in drug protection and release modulation. Therefore, the encapsulation potential of β-CD towards isoniazid (ISO) was herein comprehensively examined by performing molecular dynamics (MD) simulation with density functional theory (DFT) calculations. From an energetic perspective, the encapsulation process within the ISO⋯β-CD complex was energetically preferable, as evidenced by the negative interaction energy (Eint) values of configurations A–E. Compared to the other configurations, configuration A exhibited the most favorable Eint, reaching −41.66 kcal/mol. From FMO and TDOS analyses, a reduction in energy gap values was observed following the encapsulation process, indicating a change in the electronic structure of the ISO⋯β-CD complex. The effect of water on the encapsulation process within the ISO⋯β-CD complex was investigated. Furthermore, the potential release of ISO from β-CD was qualitatively assessed using simplified recovery-time estimates. Moreover, ISO adsorption over the β-CD surface was examined using the same approaches as the encapsulation model; however, it was energetically less favorable, with Eint values reaching only −18.42 kcal/mol. Overall, the MD-enhanced DFT results underscored the potential of β-CD as a candidate platform for ISO drug encapsulation; however, experimental validation is required to establish loading efficiency, release behavior, bioavailability, and toxicity.",
  "abstract_shown": true,
  "affiliations": [
    "Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt",
    "Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Tanta University, Tanta 31527, Egypt",
    "Department of Supportive Requirements, University of Technology and Applied Sciences, Nizwa 611, Oman",
    "Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, MA 02138, USA",
    "Central Laboratory, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia",
    "Department of Biological, Chemical and Global Health Sciences, School of Sciences and Engineering, The American University in Cairo, New Cairo 11835, Egypt",
    "School of Health Sciences, University of KwaZulu-Natal, Westville Campus, Durban 4000, South Africa"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 8,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Al-shimaa S. M. Rady",
      "orcid": "0000-0003-1604-5572"
    },
    {
      "affs": [
        1
      ],
      "name": "Peter A. Sidhom",
      "orcid": "0000-0003-2579-6351"
    },
    {
      "affs": [
        2
      ],
      "name": "Shaista Zarrin Khanam"
    },
    {
      "affs": [
        3
      ],
      "name": "Mohamed K. Abd El-Rahman"
    },
    {
      "affs": [
        0
      ],
      "name": "Lamiaa A. Mohamed",
      "orcid": "0000-0001-7142-5186"
    },
    {
      "affs": [
        4
      ],
      "name": "Shaban R. M. Sayed"
    },
    {
      "affs": [
        5
      ],
      "name": "Tamer Shoeib",
      "orcid": "0000-0003-3512-1593"
    },
    {
      "affs": [
        0,
        2,
        6
      ],
      "name": "Mahmoud A. A. Ibrahim",
      "orcid": "0000-0003-4819-2040"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/b023j79nanggt.bib",
  "cited_by": 0,
  "doi": "10.3390/ijms27219838",
  "fulltext_url": null,
  "id": "b023j79nanggt",
  "issns": [
    "1422-0067"
  ],
  "landing_url": "https://www.mdpi.com/1422-0067/27/21/9838",
  "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": null,
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-11-03",
  "publisher": "MDPI AG",
  "ris": "https://research.draconitic.com/paper/b023j79nanggt.ris",
  "sources": [
    {
      "first_seen": "2026-11-05T00:20:58Z",
      "native_id": "10.3390/ijms27219838",
      "source": "crossref",
      "url": "https://www.mdpi.com/1422-0067/27/21/9838"
    }
  ],
  "subjects": [
    {
      "field": "biochemistry",
      "origin": "issn:1422-0067",
      "subfield": "general"
    }
  ],
  "title": "Molecular Modeling of Isoniazid Encapsulation by β-Cyclodextrin for Drug Delivery: Molecular Dynamics, Interaction Energies, and DFT Insights",
  "title_text": "Molecular Modeling of Isoniazid Encapsulation by β-Cyclodextrin for Drug Delivery: Molecular Dynamics, Interaction Energies, and DFT Insights",
  "type": "peer-reviewed",
  "updated_at": "2026-11-06T00:21:14Z",
  "url": "https://research.draconitic.com/paper/b023j79nanggt",
  "venue": "International Journal of Molecular Sciences",
  "versions": []
}