OSCR

Elucidating the Multi-Target Anti-Pruritic Mechanism of <i>Polygonatum odoratum</i> via Integrated Network Pharmacology, Molecular Simulations, and GEO Dataset Validation.

Overview

Authors: Jiabei Chen1,2, Chenglu Liu1,2, Xinbo Chen1,2, Guoliang Yu2, Zhen Li1,2, Hua Yang1,2
ORCID iDs: Jiabei Chen, Xinbo Chen, Zhen Li, Hua Yang
  1. College of Bioscience and Biotechnology, Hunan Agricultural University, Changsha 410128, China; (J.C.); (C.L.); (X.C.); (Z.L.)
  2. Yuelushan Laboratory, Changsha 410128, China
Institutions: Hunan Agricultural University (China)
Journal: Current issues in molecular biology, volume 48, issue 4, article 369
Dates: received 27 February 2026; accepted 29 March 2026; published online 1 April 2026
Type: Research article · Language: English
License: CC BY
Identifiers: DOI 10.3390/cimb48040369 · PMID 42042029 · PMCID PMC13115042 · OpenAlex W7147480706
Open access: gold, a free copy (OpenAlex)
Status: data only
Categories: computational modeling (no new data) (modality), none (in silico) (organism), cellular / molecular (subfield)
Keywords: pruritus, Polygonatum odoratum, network pharmacology, molecular docking, molecular dynamics simulations, levocetirizine
Topic: Phytochemistry and biological activity of medicinal plants (Plant Science, Agricultural and Biological Sciences), according to OpenAlex
Funding: Yuelushan Laboratory (YLS-2025-ZY02030); Research and Development of Polygonatum odoratum Superior Variety Purification, Reinforcement and Seedling Propagation Technology System (xczx-2023195); Shaodong Traditional Chinese Medicine Characteristic Industrial Base Construction Agreement (xczx-2023027); Postgraduate Scientific Research Innovation Project of Hunan Province (QL20230167); Department of Agriculture and Rural Affairs of Hunan Province’s “Hunan Agriculture Research System” (HARS-11); Joint Talent Introduction Program of Yuelushan Laboratory (2024RC2052)
Citations: not cited yet (Europe PMC); 104 references in the paper

Abstract

Polygonatum odoratum, a medicinal and edible plant widely used in traditional Chinese medicine and daily diets, has potential in managing various disorders, but its anti-pruritic mechanisms remain unclear. This study aimed to explore its multi-target anti-pruritic effects by integrating network pharmacology, molecular docking, molecular dynamics (MD) simulations, GeneMANIA functional association analysis (GMFA), and GEO dataset validation. Bioactive components and pruritus-related targets were identified from public databases, and interaction networks between Polygonatum odoratum and pruritus targets, as well as the antihistamine levocetirizine, were constructed. Core targets were screened, and functional enrichment analyses were performed using DAVID and KEGG. Molecular docking (AutoDock Vina) and MD simulations (AMBER20) assessed the binding energy and stability of core components with key targets. The analysis identified 5 active components, 208 related targets, and 113 pruritus-associated targets, including 10 core targets. Enrichment analysis highlighted the PI3K/Akt and IL-17 signaling pathways, while MCODE clustering suggested involvement in arachidonic acid metabolism and serotonergic synapse. GMFA supported these findings. Molecular docking showed strong binding energy (<−5 kcal/mol), and MD simulations confirmed stable ligand–target complexes. GEO dataset validation reinforced key results. This study suggests that Polygonatum odoratum may exert anti-pruritic effects through the combined actions of inflammation suppression, skin barrier repair, and neural modulation, revealing a novel multi-target mechanism for pruritus therapy and potential synergy with levocetirizine.

Reproduced under the paper's license (CC BY), from the paper cited above.

Code

The paper links to its data, not to its authors' code: see the Data section.

Tracing map

A tracing map links a paper to the code its authors published: this paper has none, so it has no map.

Data

Data links

  • ncbi.nlm.nih.gov/geo, NCBI; found in the text, “2.10. Differential Expression Analysis of Core…”

Data Availability Statement

The authors confirm that the data supporting the findings of this study are available within the article and its Supplementary Materials.

Reproduced under the paper's license (CC BY), from the paper cited above.

Versions

The history of this record: each version stored by the harvester or made by a correction of its authors or of the maintainers of its code, and what changed in its facts. The texts of the paper (its abstract, its availability statements) are not part of it; versions that changed only those are not listed.

Version 1, 28 September 2026: the first record

Recorded: type, language, journal, volume, issue, pages, dates, 6 authors, 6 keywords, 6 funders, 99 references.

Cite

This paper

Chen, J., Liu, C., Chen, X., Yu, G., Li, Z., & Yang, H. (2026). Elucidating the Multi-Target Anti-Pruritic Mechanism of &lt;i&gt;Polygonatum odoratum&lt;/i&gt; via Integrated Network Pharmacology, Molecular Simulations, and GEO Dataset Validation. Current issues in molecular biology, 48(4), 369. https://doi.org/10.3390/cimb48040369

BibTeX

@article{chen2026elucidating,
author = {Chen, Jiabei and Liu, Chenglu and Chen, Xinbo and Yu, Guoliang and Li, Zhen and Yang, Hua},
title = {{Elucidating the Multi-Target Anti-Pruritic Mechanism of \&lt;i\&gt;Polygonatum odoratum\&lt;/i\&gt; via Integrated Network Pharmacology, Molecular Simulations, and GEO Dataset Validation}},
journal = {Current issues in molecular biology},
year = {2026},
month = apr,
volume = {48},
number = {4},
pages = {369},
publisher = {Multidisciplinary Digital Publishing Institute (MDPI)},
issn = {1467-3037},
doi = {10.3390/cimb48040369},
url = {https://doi.org/10.3390/cimb48040369},
pmid = {42042029},
pmcid = {PMC13115042}
}

RIS

TY - JOUR
AU - Chen, Jiabei
AU - Liu, Chenglu
AU - Chen, Xinbo
AU - Yu, Guoliang
AU - Li, Zhen
AU - Yang, Hua
TI - Elucidating the Multi-Target Anti-Pruritic Mechanism of &lt;i&gt;Polygonatum odoratum&lt;/i&gt; via Integrated Network Pharmacology, Molecular Simulations, and GEO Dataset Validation
T2 - Current issues in molecular biology
J2 - Curr Issues Mol Biol
PY - 2026
DA - 2026/04/01
VL - 48
IS - 4
SP - 369
SN - 1467-3037
PB - Multidisciplinary Digital Publishing Institute (MDPI)
DO - 10.3390/cimb48040369
UR - https://doi.org/10.3390/cimb48040369
LA - en
ER -

CSL-JSON

{
"id": "10.3390/cimb48040369",
"type": "article-journal",
"title": "Elucidating the Multi-Target Anti-Pruritic Mechanism of &lt;i&gt;Polygonatum odoratum&lt;/i&gt; via Integrated Network Pharmacology, Molecular Simulations, and GEO Dataset Validation",
"container-title": "Current issues in molecular biology",
"author": [
{
"family": "Chen",
"given": "Jiabei"
},
{
"family": "Liu",
"given": "Chenglu"
},
{
"family": "Chen",
"given": "Xinbo"
},
{
"family": "Yu",
"given": "Guoliang"
},
{
"family": "Li",
"given": "Zhen"
},
{
"family": "Yang",
"given": "Hua"
}
],
"container-title-short": "Curr Issues Mol Biol",
"volume": "48",
"issue": "4",
"page": "369",
"DOI": "10.3390/cimb48040369",
"PMID": "42042029",
"PMCID": "PMC13115042",
"ISSN": "1467-3037",
"publisher": "Multidisciplinary Digital Publishing Institute (MDPI)",
"URL": "https://doi.org/10.3390/cimb48040369",
"language": "en",
"issued": {
"date-parts": [
[
2026,
4,
1
]
]
}
}

Similar papers

The papers with a page that share the most with this one: the tools found in their code, their categories, datasets, cited references and authors, the rarest counting most.

[1] doi:10.3390/metabo16080541
Spatial Metabolomics and Single-Cell Virtual Knockout Screening Reveal Solanesol Improves Parkinson's Disease-like Pathology Based on Lipid Inflammation Mechanism.
Journal: Metabolites
In common: cellular / molecular, 4 references
[2] doi:10.3390/ijms27146196
Investigation of the Potential Neuroprotective Mechanisms of &lt;i&gt;Acalypha indica&lt;/i&gt; Against Alzheimer's Disease by Integrated Bioinformatics Analysis.
Journal: International journal of molecular sciences
In common: cellular / molecular, 4 references
[3] doi:10.3389/fmicb.2026.1811435
Research on the role of gut microbiota metabolites in autism by multi-omics and network pharmacology.
Journal: Frontiers in microbiology
In common: 4 references
[4] doi:10.1021/acsomega.5c10445
Integration of Network Pharmacology, Molecular Docking, and Molecular Dynamics to Decipher the Multi-Target Mechanisms of Crocin I in Parkinson's Disease with In Vivo Validation.
Journal: ACS omega
In common: cellular / molecular, 3 references
[5] doi:10.1038/s41598-026-45845-y
Identification of natural FGFR3 inhibitor for glioma using integrated computational and microRNA regulatory analysis.
Journal: Scientific reports
In common: computational modeling (no new data), cellular / molecular, 2 references
[6] doi:10.1016/j.isci.2026.117017
Across species identification of genes bridging neurological and reproductive functions in mammals.
Journal: iScience
In common: cellular / molecular, 3 references
[7] doi:10.1021/acsomega.5c11807
Repurposing &lt;i&gt;T‑614&lt;/i&gt; for Gout: An In Silico Framework Integrating Network Pharmacology, Mendelian Randomization, and Single-Cell and Molecular Dynamics Analyses.
Journal: ACS omega
In common: none (in silico), cellular / molecular, 2 references
[8] doi:10.1016/j.stemcr.2026.103004
Induction of human pruriceptors from pluripotent stem cells via transcription factors.
Journal: Stem cell reports
In common: cellular / molecular, 2 references
[9] doi:10.1371/journal.pone.0354882 [code]
Integrative network pharmacology, transcriptomics, and molecular docking identify candidate Centella asiatica constituents and targets in neurodegenerative diseases.
Journal: PloS one
In common: cellular / molecular, 2 references
[10] doi:10.1186/s12967-026-08385-7
Dihydrotanshinone I as a novel signal transducer and activator of transcription 3 inhibitor for glioblastoma treatment.
Journal: Journal of translational medicine
In common: cellular / molecular, 2 references

Contribute

The authors of this paper can claim it, correct its record and validate its tracing map, and the maintainers of its code (its owner, or a public member of its organization) correct what it says of their repository; anyone signed in can ask for its removal. Every request goes to OSCR's own machine, which answers it; your account page follows them.

Sign in with ORCID to claim this paper as one of its authors, correct its record or validate its tracing map: when the paper's metadata lists your ORCID iD, you are recognized at once. Maintainers of its code: sign in with GitHub, then claim the repository on your account page.

Request its removal

To ask OSCR to remove this record, the copies of its authors' scripts or its tracing map, use the removal request page: signed in, you say who you are, what to remove and why, then review and confirm the request. Published rules decide every request (how).

Discussion, reproductions, activity

Discussion: questions and error reports about this paper and its code, from signed-in readers and its authors. It opens with sign-in.

Reproductions: reports from readers who ran the authors' code: what they reproduced, with which environment, commit and data. It opens with sign-in.

Activity: what happens around this paper: new versions of its record, its map's validation, discussions and reproductions. It opens with sign-in.