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Peer-reviewedCC BY 4.0PLOS One

Structure-based computational prioritization of Emodin-8-glucoside as a candidate ligand for the VEGFR1 kinase domain in the context of placenta previa

  • Deniz Inan1
  • Sinan Karageçili2
  • Nouman Ali
  1. 1Özel Nev Hospital, Sanlıurfa, Türkiye
  2. 2Department of Molecular Biosciences, Faculty of Physical and Biological Sciences, Rashid Latif Khan University, Lahore, Punjab, Pakistan
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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.

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Cite

BibTeXRIS
BibTeX
@article{inan2026structurebased,
  title = {{Structure-based computational prioritization of Emodin-8-glucoside as a candidate ligand for the VEGFR1 kinase domain in the context of placenta previa}},
  author = {Deniz Inan and Sinan Karageçili and Nouman Ali},
  journal = {PLOS One},
  year = {2026},
  month = oct,
  doi = {10.1371/journal.pone.0345201},
  url = {https://doi.org/10.1371/journal.pone.0345201},
  note = {CC BY 4.0},
}
RIS
TY  - JOUR
TI  - Structure-based computational prioritization of Emodin-8-glucoside as a candidate ligand for the VEGFR1 kinase domain in the context of placenta previa
AU  - Deniz Inan
AU  - Sinan Karageçili
AU  - Nouman Ali
PY  - 2026
DA  - 2026/10/15
JO  - PLOS One
DO  - 10.1371/journal.pone.0345201
UR  - https://doi.org/10.1371/journal.pone.0345201
AB  - 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.
SN  - 1932-6203
ER  -