Network Pharmacology and Molecular Docking to Explore Potential Drug Targets and Bioactive Compounds of Brucea javanica, Centipeda minima, and Lithospermum erythrorhizon in the Treatment of Triple Negative Breast Cancer.
Background & Objective: Triple-negative breast cancer (TNBC) is an aggressive subtype of breast cancer with limited therapeutic options. In this regard, Chinese herbal medicines, including Brucea javanica (BJ), Centipeda minima (CM), and Lithospermum erythrorhizon (LE) have exhibited anti-TNBC effec...
| Publicado en: | Journal of Advances in Medical & Biomedical Research Vol. 33; no. 159; pp. 274 - 291 |
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| Autores principales: | , , |
| Formato: | pictorial research tables/charts Journal Article |
| Publicado: |
Zanjan University of Medical Sciences & Health Services
Jul/Aug2025
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=ccm&AN=189694813&site=ehost-live header: @attributes: shortDbName: ccm uiTerm: 189694813 longDbName: CINAHL Complete uiTag: AN controlInfo: bkinfo: dissinfo: jinfo: jid: 26766264 N5MJ jtl: Journal of Advances in Medical & Biomedical Research issn: 26766264 maglogo: N pubinfo: dt: Jul/Aug2025 vid: 33 iid: 159 pid: 65276 pub: Zanjan University of Medical Sciences & Health Services artinfo: ui: 189694813 189694813 189694813 10.30699/jambr.33.159.274 189694813 ppf: 274 ppct: 17 formats: fmt: @attributes: type: P tig: atl: Network Pharmacology and Molecular Docking to Explore Potential Drug Targets and Bioactive Compounds of Brucea javanica, Centipeda minima, and Lithospermum erythrorhizon in the Treatment of Triple Negative Breast Cancer. aug: au: Farrokhi Yekta, Reyhaneh Amiri-Dashatan, Nasrin Arefi Oskouie, Afsaneh affil: Proteomics Research Center, Faculty of Paramedical Sciences, Shahid Beheshti University of Medical Sciences, Tehran, Iran. sug: subj: Network Pharmacology Molecular Docking Simulation Organic Chemicals Plant Extracts Pharmacodynamics Plants, Medicinal Pharmacodynamics Antineoplastic Agents Pharmacodynamics Breast Neoplasms Drug Therapy Medicine, Chinese Traditional Plant Extracts Therapeutic Use Antineoplastic Agents Therapeutic Use Women's Health Treatment Outcomes Evaluation Human Funding Source Female Molecular Structure Data Mining Bioinformatics Genes Ontologies Gene Expression Profiling Drugs, Chinese Herbal Pharmacodynamics Signal Transduction Diabetes Mellitus Complications Gene Expression Cell Proliferation Apoptosis Cell Movement Cell Line, Tumor Drug Effects Proteins Female ab: Background & Objective: Triple-negative breast cancer (TNBC) is an aggressive subtype of breast cancer with limited therapeutic options. In this regard, Chinese herbal medicines, including Brucea javanica (BJ), Centipeda minima (CM), and Lithospermum erythrorhizon (LE) have exhibited anti-TNBC effects in both cell culture and mouse models, yet, a comprehensive understanding of their mechanisms of action remains elusive. Our study employed a network pharmacology approach and molecular docking to elucidate the potential pivotal pathways, drug targets, and most efficacious active constituents of these medications in the treatment of TNBC. Materials & Methods: The active compounds and their corresponding target genes were obtained from the TCMSP database. The potential target genes associated with TNBC were also collected from DisGENet. The PPI network was established in the STRING database. The gene ontology and pathway enrichment analyses were conducted using the DAVID platform. AutoDock Vina was used for molecular docking. Results: The AGE-RAGE signaling pathway in diabetic complications was identified as the top key signaling pathway. The therapeutic effects of CM, BJ, and LE involved a variety of biological processes, primarily the positive regulation of gene expression and cell proliferation, as well as the negative regulation of the apoptotic process. It has previously been observed that AGEs promote and increase the proliferation, invasion, and migration of breast cancer cell lines. The top target proteins included AKT1, TP53, CASP3, and VEGFA. The top active ingredients identified were stigmasterol, beta-sitosterol, nobiletin, and quercetin for CM, acetylshikonin for LE, and betasitosterol for BJ, as determined by the disease-drug-compound-target network analysis. The docking results showed good binding affinities ranging from -9 to -6 kcal/mol for all the docked complexes. Conclusion: CM, BJ, and LE can treat TNBC through a multi-target and multipathway mechanism, regulating key cancer signaling pathways and the apoptotic process. This network pharmacology approach provided a new basis for subsequent experimental validation and further exploration of the role of these herbal drugs in treating TNBC. pubtype: Academic Journal doctype: pictorial research tables/charts Journal Article ougenre: Article language: English refInfo: holdings: @attributes: islocal: N |
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