Exploring the molecular mechanism of Huangqin-Jinyinhua couplet medicines for the treatment of hand-foot and mouth disease using network pharmacology, molecular docking and bioinformatics databases

Abstract

Background: Huangqin-Jinyinhua couplet medicines (HQJYH) were often used to treat hand-foot and mouth disease (HFMD), although its mechanism remains unclear. This study investigated the active ingredients in HQJYH and their mechanism when treating HFMD by network pharmacology and molecular docking.

Methods: The TCMSP database obtained the principal active ingredients found in HQJYH. The GeneCards, CTD, PharmGkb and DisGeNet databases were used to obtain the main targets involved in HFMD, and the merged targets were obtained by R software and the Venn package. The DAVID database performed GO and KEGG enrichment analyses on the intersection targets. We also used Cytoscape software to construct an “HQJYH-Active Ingredients-Targets” network and used the STRING platform to conduct protein–protein interaction (PPI) analyses on the intersection targets. Molecular docking of core active ingredients-core targets interactions were modeled using AutoDock Vina software.

Results: 56 active ingredients were found in HQJYH, corresponding to 212 targets, 5323 HFMD targets, and 156 intersection targets. KEGG enrichment analysis found that genes were mainly enriched in the PI3K-Akt signaling pathway, MAPK signaling pathway and other pathways. Cytoscape showed that the core active ingredients were quercetin, luteolin, kaempferol, beta-sitosterol, stigmasterol, wogonin, baicalein and acacetin. The PPI network showed that the core targets involved were TP53, CASP3, AKT1, IL6, MAPK14, EGFR, and HIF1A. The molecular docking results indicated key binding activity between Baicalein-AKT1, quercetin-AKT1, wogonin-AKT1, kaempferol-AKT and wogonin-MAPK14.

Conclusion: This study was based on network pharmacology and revealed the potential molecular mechanisms involved in treating HFMD by HQJYH.

Keywords

Huangqin-Jinyinhua couplet medicines / Hand-foot and mouth disease / Network pharmacology / Molecular docking

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