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Peer-reviewedCC BY 4.0ChemistryOpen

Elucidating the MultiPathway Therapeutic Potential of Trichosanthes kirilowii Bioactives in Intestinal Obstruction via Network Pharmacology and Molecular Dynamics

  • Tianying Wu1
  • Xiaofen Lin2
  • Wencong Lin3
  • Lixia Huang4
  • Yuewu Lin2
4 affiliations
  1. 1Department of Traditional Chinese Medicine Zhangzhou Affiliated Hospital of Fujian Medical University Zhangzhou China
  2. 2Department of Geriatrics Zhangzhou Affiliated Hospital of Fujian Medical University Zhangzhou China
  3. 3Department of Oncology Zhangzhou Affiliated Hospital of Fujian Medical University Zhangzhou China
  4. 4Department of Nuclear Medicine Zhangzhou Affiliated Hospital of Fujian Medical University Zhangzhou China
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Abstract

Intestinal obstruction (IO) disrupts normal intestinal transit and involves dysmotility, mucosal stress, and inflammation. This computational workflow evaluated a 10‐compound Trichosanthes kirilowii docking panel, a filtered disease‐target set, MOE docking validation, and 100 ns MOE molecular dynamics and MM/GBSA endpoint analyses. GeneCards filtering (relevance >= 10) and OMIM curation yielded a primary disease union of 756 genes; 31 targets overlapped with a broadened 203‐target herb‐associated set, and the overlap was significant by hypergeometric testing ( p = 6.38 × 10 ⁻¹¹ ). Docking across ACTB, AKT1, ALB, IL6, MYC, PTGS2, and TNFR1/TNFRSF1A showed strongest overall performance for β‐D‐glucopyranosyl‐α‐spinasterol (mean score −8.19 kcal/mol), followed by Stigmast‐7‐en‐3β‐ol 3‐O‐β‐D‐glucopyranoside, Cucurbitacin B, Bryonolic acid, and Cucurbitacin D. Redocking validation passed for ACTB, AKT1, ALB, PTGS2, and TNFR1, while IL6 and MYC were evaluated using alternative site validation. These results support a multicompound, multitarget hypothesis requiring experimental confirmation.

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Cite

BibTeXRIS
BibTeX
@article{wu2026elucidating,
  title = {{Elucidating the MultiPathway Therapeutic Potential of Trichosanthes kirilowii Bioactives in Intestinal Obstruction via Network Pharmacology and Molecular Dynamics}},
  author = {Tianying Wu and Xiaofen Lin and Wencong Lin and Lixia Huang and Yuewu Lin},
  journal = {ChemistryOpen},
  year = {2026},
  month = oct,
  doi = {10.1002/open.70312},
  url = {https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/open.70312},
  note = {CC BY 4.0},
}
RIS
TY  - JOUR
TI  - Elucidating the MultiPathway Therapeutic Potential of Trichosanthes kirilowii Bioactives in Intestinal Obstruction via Network Pharmacology and Molecular Dynamics
AU  - Tianying Wu
AU  - Xiaofen Lin
AU  - Wencong Lin
AU  - Lixia Huang
AU  - Yuewu Lin
PY  - 2026
DA  - 2026/10/05
JO  - ChemistryOpen
DO  - 10.1002/open.70312
UR  - https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/open.70312
AB  - Intestinal obstruction (IO) disrupts normal intestinal transit and involves dysmotility, mucosal stress, and inflammation. This computational workflow evaluated a 10‐compound Trichosanthes kirilowii docking panel, a filtered disease‐target set, MOE docking validation, and 100 ns MOE molecular dynamics and MM/GBSA endpoint analyses. GeneCards filtering (relevance >= 10) and OMIM curation yielded a primary disease union of 756 genes; 31 targets overlapped with a broadened 203‐target herb‐associated set, and the overlap was significant by hypergeometric testing ( p = 6.38 × 10 ⁻¹¹ ). Docking across ACTB, AKT1, ALB, IL6, MYC, PTGS2, and TNFR1/TNFRSF1A showed strongest overall performance for β‐D‐glucopyranosyl‐α‐spinasterol (mean score −8.19 kcal/mol), followed by Stigmast‐7‐en‐3β‐ol 3‐O‐β‐D‐glucopyranoside, Cucurbitacin B, Bryonolic acid, and Cucurbitacin D. Redocking validation passed for ACTB, AKT1, ALB, PTGS2, and TNFR1, while IL6 and MYC were evaluated using alternative site validation. These results support a multicompound, multitarget hypothesis requiring experimental confirmation.
SN  - 2191-1363
SN  - 2191-1363
ER  -