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Exploring potential anti-gastric cancer mechanisms of Rhizoma Paridis through integrated computational and
Yinfeng Yang1, Zhen Cheng2, Jianhua Yang1
1School of Medical Informatics Engineering, Anhui University of Chinese Medicine, Hefei, Anhui, China.
Background:
Gastric cancer (GC) remains a leading cause of cancer-related mortality worldwide, especially in advanced stages with limited treatment efficacy. Rhizoma Paridis (RPS), a traditional Chinese medicinal herb, has shown promising antitumor activity, yet its potential anti-GC mechanisms have not been systematically investigated.
Methods:
An integrated computational and experimental framework was established to explore the anti-GC activity and potential mechanisms of RPS. First, the active compounds of RPS and their corresponding targets were identified using UPLC, LC-MS analysis and machine learning (Ml)-driven data mining. Then, the key target genes were determined by the gradient boosting algorithms and their associations with GC were investigated by the deconvolution algorithms, unsupervised clustering and dimensionality reduction methods. Further, the potential compound-target interactions and the mechanism of RPS for treating GC were supported by the molecular docking, Molecular dynamics (MD) simulations, in vivo and in vitro experiments.
Results:
A total of 118 phytochemicals were identified from RPS, from which 40 candidate bioactive compounds and six hub genes, i.e., BAX, BCL2, VEGFA, KDR, CASP3 and CTNNB1 were prioritized. Functional enrichment analyses suggested that these targets were mainly associated with apoptosis, angiogenesis and Wnt/β-catenin-related signaling pathways. Transcriptomic, prognostic, immune infiltration and single-cell analyses further supported their relevance in GC. Docking and MD simulations indicated favorable binding stability between representative compounds and the key targets. Experimental studies demonstrated that RPS inhibited GC cell proliferation and tumor growth, accompanied by apoptosis-related and angiogenesis-associated molecular changes.
Conclusion:
RPS exhibits significant anti-GC activity and may exert its effects through the coordinated regulation of apoptosis-, angiogenesis- and Wnt/β-catenin-associated pathways. This study provides a systems-level framework integrating computational analyses with biological validation to investigate the pharmacological effects of complex herbal medicines and offers mechanistic insights into the anti-GC potential of RPS.
Insights
Rhizoma Paridis (RPS) shows significant anti-gastric cancer (GC) activity by regulating apoptosis and angiogenesis pathways. This study reveals RPS
Area of Science:
- Integrative oncology and computational pharmacology.
- Traditional Chinese medicine (TCM) and herbal pharmacology.
- Cancer biology and molecular mechanisms.
Background:
- Gastric cancer (GC) is a major global health concern with limited therapeutic options for advanced stages.
- Rhizoma Paridis (RPS), a TCM herb, possesses known antitumor properties, but its anti-GC mechanisms require elucidation.
Purpose of the Study:
- To systematically investigate the anti-gastric cancer (GC) activity and underlying mechanisms of Rhizoma Paridis (RPS).
- To establish an integrated computational and experimental framework for exploring the pharmacological effects of complex herbal medicines.
Main Methods:
- Utilized UPLC, LC-MS, and machine learning for identifying active compounds and targets in RPS.
- Employed gradient boosting, deconvolution algorithms, clustering, and dimensionality reduction to identify key GC-associated genes.
- Validated compound-target interactions and anti-GC mechanisms through molecular docking, MD simulations, in vitro, and in vivo experiments.
Main Results:
- Identified 118 phytochemicals in RPS, prioritizing 40 bioactive compounds and six hub genes (BAX, BCL2, VEGFA, KDR, CASP3, CTNNB1).
- Enrichment analyses linked these targets to apoptosis, angiogenesis, and Wnt/β-catenin pathways, relevant to GC.
- RPS demonstrated inhibition of GC cell proliferation and tumor growth, with associated molecular changes in apoptosis and angiogenesis.
Conclusions:
- Rhizoma Paridis (RPS) exhibits significant anti-gastric cancer (GC) efficacy.
- RPS exerts its effects via coordinated regulation of apoptosis-, angiogenesis-, and Wnt/β-catenin-associated pathways.
- The study provides a validated systems-level framework for herbal medicine research, offering mechanistic insights into RPS' anti-GC potential.