Mechanism of Mahuang Lianqiao Chixiaodou Decoction in treating eczema by network pharmacology and molecular docking technology

To study the molecular mechanism of Mahuang Lianqiao Chixiaodou Decoction in the treatment of eczema by means of network pharmacology and molecular docking. First, the TCMSP database was used to excavate the ingredient of each drug in Mahuang Lianqiao Chixiaodou Decoction and predict its target, and the Uniprot database was used to standardize the names of target proteins, in order to obtain the disease of eczema through GeneCards, OMIM, PharmGkb, DrugBank and other databases. And next, the potential on which drug and disease work together were selected to make a Venn diagram, the Cytoscape 3.6.1 software was used to screen out and construct the active ingredient-core targets network. STRING database was used to construct a protein-protein interaction(PPI) network, and the R language was used to perform GO enrichment analysis and KEGG pathway analysis. Finally, the molecular docking verification of main ingredients and core of the drug was performed by AutoDock software. The study showed that 74 ingredients and 103 of Mahuang Lianqiao Chixiaodou Decoction for the treatment of eczema were screened. The main ingredients included quercetin, luteolin, wogonin, kaempferol, and the main included PTGS1, ESR1, PPARG, and MAPK3. In addition, eight key targets, including MAPK8, MAPK3, JUN, MAPK14, TP53, MAPK1, ESR1 and RELA, were calculated by PPI network. GO enrichment analysis involved 2 024 biological processes, 81 cell components, and 140 molecular functions. KEGG pathway enrichment analysis was performed to screen out 158 eczema-related pathways, which mainly acted on AGE-RAGE signaling pathway, IL-17 signaling pathway, virus-related pathways, and the results of molecular docking showed that the main compounds could respectively bind to representative and exhibit a good affinity. The study proved that the treatment of eczema with Mahuang Lianqiao Chixiaodou Decoction involved multiple signaling pathways and biological processes, and the combination of main ingredients(such as quercetin, luteolin, wogonin, kaempferol) and key targets(such as MAPK8, MAPK3, JUN, MAPK14, TP53, MAPK1, ESR1, RELA) may be one of the important mechanisms of action.