{
  "abstract": "Placenta previa is a serious obstetric condition associated with abnormal placental implantation and hemorrhagic complications, for which no targeted pharmacological therapy is established. This study applied an integrated structure-based computational workflow to explore the intracellular VEGFR1 kinase domain as a candidate molecular target. Twenty-one phytochemicals were screened using AutoDock Vina and MOE, with Emodin-8-glucoside consistently prioritized among the highest-ranked compounds. Redocking of the co-crystallized ligand 8ST reproduced its experimental pose with a heavy-atom RMSD of 1.465 Å. Comparative 500 ns molecular dynamics simulations showed persistent binding-site association of Emodin-8-glucoside and the 8ST control. End-point energy estimates were method dependent, with MM-GBSA yielding a negative mean estimate while MM-PBSA yielded a near-zero estimate with substantial variability. DFT analysis produced a HOMO-LUMO gap of 0.13204 Hartree (approximately 3.59 eV). SwissADME and ProTox 3.0 identified low gastrointestinal absorption, P-glycoprotein substrate behavior, high polarity, and several predicted toxicity liabilities. Overall, Emodin-8-glucoside represents an in-silico-prioritized exploratory candidate requiring biochemical, selectivity, placental-cell, and pregnancy-safety validation.",
  "abstract_shown": true,
  "affiliations": [
    "Özel Nev Hospital, Sanlıurfa, Türkiye",
    "Department of Molecular Biosciences, Faculty of Physical and Biological Sciences, Rashid Latif Khan University, Lahore, Punjab, Pakistan"
  ],
  "article_type": "Research Article",
  "arxiv": null,
  "author_total": 3,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Deniz Inan"
    },
    {
      "affs": [
        1
      ],
      "name": "Sinan Karageçili"
    },
    {
      "name": "Nouman Ali"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/065jdfh9gfedn.bib",
  "cited_by": 0,
  "doi": "10.1371/journal.pone.0345201",
  "fulltext_url": null,
  "id": "065jdfh9gfedn",
  "issns": [
    "1932-6203"
  ],
  "landing_url": "https://doi.org/10.1371/journal.pone.0345201",
  "language": null,
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "1703|Computational Drug Discovery Methods"
    ],
    [
      "plos",
      "/Biology and life sciences/Anatomy/Reproductive system/Placenta"
    ],
    [
      "plos",
      "/Biology and life sciences/Biochemistry/Proteins/Immune system proteins/Immune receptors"
    ],
    [
      "plos",
      "/Biology and life sciences/Cell biology/Signal transduction/Cell signaling/Membrane receptor signaling"
    ],
    [
      "plos",
      "/Biology and life sciences/Cell biology/Signal transduction/Cell signaling/Membrane receptor signaling/Immune receptor signaling"
    ],
    [
      "plos",
      "/Biology and life sciences/Cell biology/Signal transduction/Cell signaling/Nuclear receptor signaling"
    ],
    [
      "plos",
      "/Biology and life sciences/Cell biology/Signal transduction/Immune receptors"
    ],
    [
      "plos",
      "/Biology and life sciences/Developmental biology/Embryology/Placenta"
    ],
    [
      "plos",
      "/Biology and life sciences/Immunology/Immune system proteins/Immune receptors"
    ],
    [
      "plos",
      "/Biology and life sciences/Toxicology/Predictive toxicology"
    ],
    [
      "plos",
      "/Biology and life sciences/Toxicology/Toxicity"
    ],
    [
      "plos",
      "/Medicine and health sciences/Anatomy/Reproductive system/Placenta"
    ],
    [
      "plos",
      "/Medicine and health sciences/Immunology/Immune system proteins/Immune receptors"
    ],
    [
      "plos",
      "/Medicine and health sciences/Pathology and laboratory medicine/Toxicology/Predictive toxicology"
    ],
    [
      "plos",
      "/Medicine and health sciences/Pathology and laboratory medicine/Toxicology/Toxicity"
    ],
    [
      "plos",
      "/Physical sciences/Chemistry/Computational chemistry/Molecular dynamics"
    ]
  ],
  "openalex": "W7221862126",
  "pdf_url": "https://journals.plos.org/plosone/article/file?id=10.1371/journal.pone.0345201&type=printable",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-15",
  "publisher": "Public Library of Science",
  "ris": "https://research.draconitic.com/paper/065jdfh9gfedn.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:23Z",
      "native_id": "10.1371/journal.pone.0345201",
      "source": "plos",
      "url": "https://doi.org/10.1371/journal.pone.0345201"
    }
  ],
  "subjects": [
    {
      "field": "biology",
      "origin": "plos:cell biology",
      "subfield": "cell-biology"
    },
    {
      "field": "medicine",
      "origin": "plos:toxicology",
      "subfield": "pharmacology-toxicology"
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    {
      "field": "medicine",
      "origin": "plos:anatomy",
      "subfield": "physiology"
    }
  ],
  "title": "Structure-based computational prioritization of Emodin-8-glucoside as a candidate ligand for the VEGFR1 kinase domain in the context of placenta previa",
  "title_text": "Structure-based computational prioritization of Emodin-8-glucoside as a candidate ligand for the VEGFR1 kinase domain in the context of placenta previa",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:17:23Z",
  "url": "https://research.draconitic.com/paper/065jdfh9gfedn",
  "venue": "PLOS One",
  "versions": []
}