Mechanism of Huanglian Wendan decoction in treatment of cholesterol gallstones and coronary heart disease based on network pharmacology and molecular docking
LIANG Lei,PENG Xin,WANG Tian-lin
Abstract:
Objective To explore the mechanism of Huanglian Wendan decoction in treatment of cholesterol gallstones and coronary heart disease based on network pharmacology and molecular docking. Methods The potential active components and their action targets of Huanglian Wendan decoction were obtained from the TCMSP and TCMIP databases. The disease targets of two disease were screened from the GeneCards and OMIM databases. The intersection of the drug active component action targets and disease-related targets was obtained by using Venny 2.1. The “Chinese medicine-active component-target-disease” network was constructed by using Cytoscape 3.10.2 software. The protein-protein interaction analysis of the intersection targets was conducted through the STRING database. The gene ontology (GO) functional analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis of the common targets were performed by using the DAVID database. The molecular docking of the core component key targets was verified by using Autodock Vina to confirm the binding activity. Results A total of 135 active components and 947 potential targets of Huanglian Wendan decoction were identified, with 207 overlapping targets associated with the two diseases. The PPI network topology analysis revealed key targets including TNF, IL-6, Akt1, ALB and TP53. GO enrichment analysis covered 854 biological processes, 92 cellular components and 206 molecular functions. KEGG pathway analysis highlighted significant enrichment in pathways related to lipid metabolism and atherosclerosis, fluid shear stress and atherosclerosis, PI3K/Akt signaling, TNF signaling, IL-17 signaling and AMPK signaling. Molecular docking studies demonstrated that the primary active components of Huanglian Wendan decoction exhibited favorable binding conformations with these core disease targets. Conclusion Huanglian Wendan decoction may act on key targets such as TNF, IL-6, Akt1, ALB, TP53 and regulate PI3K/Akt, AMPK, TNF and IL-17 signaling pathways to play a role of “Treating gallbladder and heart together”.
