Garlic's anti-mastitis mechanism studied via network pharmacology & molecular docking

Objective: To investigate the active ingredients and underlying mechanisms of garlic in the treatment of plasma cell mastitis (PCM) through the application of network pharmacology and molecular docking techniques. Methods: Commenced by retrieving the relevant active ingredients of garlic from databases such as HERB, TCMSP, and PubChem. Subsequently, the associated targets of these active ingredients were identified using databases like PharmMapper, UniProt, BATMAN-TCM, and Swiss Target Prediction. A "drug-ingredient-potential target" network was formulated to screen out the primary active ingredients of garlic. Additionally, PCM-related targets were sourced from GeneCards, OMIM, and DrugBank databases, to identify overlapping targets between the drug and the disease. Utilizing the STRING database, obtained the potential target interaction relationships and constructed a Protein-Protein Interaction (PPI) network in Cytoscape to isolate the core targets. Functional enrichment analysis based on Gene Ontology (GO) terms and Kyoto Encyclopedia of Genes and Genomes (KEGG) signal pathways was conducted using the DAVID database. For molecular docking, employed AutoDock to analyze the binding affinity between the active ingredients and core targets. Results: Analysis revealed 36 active garlic ingredients with potential therapeutic benefits for PCM, encompassing 108 potential targets. PPI network analysis further narrowed down these targets to five core ones: TP53, IL6, TNF, STAT3, and EGFR. GO functional enrichment analysis unveiled 425 BP (biological processes) and 57 CC (cellular components), alongside 94 MF (molecular functions). KEGG pathway analysis illuminated 109 pathways related to cancer, lipid metabolism, atherosclerosis, chemical carcinogenesis (DNA adducts), and leprosy carcinogenesis (receptor activation), among others. Molecular docking results demonstrated strong binding affinity between garlic's main active ingredients and these core targets. Conclusion: Study highlights that garlic's active ingredients exhibit therapeutic potential in PCM by regulating pathways associated with cancer, lipid metabolism, atherosclerosis, and other critical signaling cascades. Hence, garlic emerges as a promising candidate for PCM treatment, underscoring the importance of further research in this area.