Analysis of the Mechanism of Taohong Siwu Decoction in the Treatment of Melasma Based on Network Pharmacology and Molecular Docking

Abstract

Abstract: Objective To explore the main components, related targets and pathways of Taohong Siwu Decoction (THSWD) in the treatment of Melasma based on network pharmacology and molecular docking techniques. Methods The TCMSP, SwissTargetPrediction, SymMap, GeneCards, STITCH and CTD databases were used to search for the active ingredients of THSWD, while the gene targets of Melasma were found out through the Drugbank, GeneCards, OMIM, TTD and DisGeNET databases. Then the connections of the ingredients and targets were obtained. After that Cytoscape 3.9.1 and STRING were used in order to build a protein-protein interaction (PPI) network. With the help of Metascape database, the intersection targets were enriched and analyzed in Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG). Finally, the molecular docking of active ingredients and core targets were performed by AutoDockTools 1.5.7. Results 11139 potential targets were identified from THSWD and the key active ingredients were folic acid, quercetin, β-Carotenoids, (+)-catechins, lignans, etc. 53 therapeutic targets for melasma were found, in which the core targets were ALB, VEGFA, CD4, ESR1 and CREB1. GO analysis obtained 509 biological processes, 32 cell compositions, and 47 molecular functional items. KEGG analysis concluded a total of 189 signal pathways. The molecular docking results showed that the relevant active components in the regulatory network had high binding activity with core target genes. Conclusion According to network pharmacology and molecular docking, these results predict that THSWD plays its therapeutic role on Melasma through a comprehensive regulatory network of multiple active ingredients, multiple targets and multiple pathways.

Key words: network pharmacology, molecular docking, Taohong Siwu Decoction, melasma

CLC Number:

R285

XIE Yu-sha, ZHANG Peng-cheng, TIAN Li-ming, KE Dan. Analysis of the Mechanism of Taohong Siwu Decoction in the Treatment of Melasma Based on Network Pharmacology and Molecular Docking[J]. ZHONGHUA YANGSHENG BAOJIAN, 2024, 42(1): 66-71.

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