In Silico Assessment of Silybum marianum Bioactive Compounds in Prostate Cancer Using Network Pharmacology and Molecular Docking
Year: 2025
Type: article
Abstract: Objectives: L. (SM), or milk thistle, has emerged as a promising natural compound with reported anti-cancer potential. This study aimed to explore the mechanistic basis of SM's activity against prostate cancer using a combination of network pharmacology and molecular docking. Methods: Core targets related to both SM and prostate cancer were identified through a network pharmacology approach. Protein-protein interaction networks, Gene Ontology (GO), and KEGG enrichment analyses were performed to interpret biological relevance. Molecular docking was used to evaluate the binding affinity of SM's bioactive components with selected targets. Results: Key proteins identified included SRC, PIK3CD, CDK1, CCNA2, PTPN11, PTK2, RXRA, CYP2C9, and PTGS2, showing significant relevance to SM and prostate cancer. GO analysis emphasized "response to organic cyclic compounds" as a significant term. KEGG and GO enrichment analyses indicated that synaptic and neuronal pathways are central in the disease's progression. Docking simulations revealed strong interactions between core targets and SM constituents, notably (+)-silymonin and silandrin. Conclusion: This integrated approach highlighted critical molecular targets and pathways modulated by SM, providing a basis for future experimental studies. SM shows potential as a complementary agent in prostate cancer therapy.
Source: Journal of pharmacopuncture
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W7117294023
FWCI:
Cites:
Cited by:
Related to: