Objective:To predict the mechanism of action of San Huang lotion for topical treatment of eczema at the level of network pharmacology and molecular docking technology.Methods:The active ingredients and corresponding t...Objective:To predict the mechanism of action of San Huang lotion for topical treatment of eczema at the level of network pharmacology and molecular docking technology.Methods:The active ingredients and corresponding targets of San Huang lotion were collected using the TCMSP data platform and UniProt;the relevant gene targets of San Huang lotion were collected using the GeneCards database,OMIM database,TTD database,and DrugBank database;the intersection targets of San Huang lotion and eczema were obtained by creating avenn diagram;the key active ingredients and targets were screened by constructing a disease-active ingredient-target map,and the key active ingredients and core targets were screened out by constructing disease-active ingredient-target diagrams and PPInetwork diagrams;GOand KEGGenrichment analyses were conducted using the metascapewebsite and the higher significant entries were selected to produce bar charts and bubble plots.Finally,molecular docking of key active ingredients and core targets was performed.Results:A total of 134 active ingredients and 3,320 eczema-related target genes were screened for San Huang lotion,and 126 intersecting targets were obtained for San Huang lotion and eczema.The five key active ingredients of San Huang lotion for topical treatment of eczema and six core targets ofAKT1,TNF,IL6,IL1B,TP53andVEGFA were obtained by drug-active ingredient-target map and PPInetwork map.The GOand KEGGenrichment analysis showed that the topical treatment of eczema withSanHuanglotion might be mediated throughIL-17signaling pathway,TNFsignaling pathway and Th17cell differentiation pathway.The molecular docking results showed that the docking binding energy of key active ingredients and core targets was mostly less than-5 kcal/mol,and the docking was good.Conclusion:The quercetin,luteolin,wogonin,formononetin,beta-sitosterol and other active ingredients in San Huang lotion may act on eczema through AKT1,TNF,IL6,IL1B,TP53,VEGFA and other targets,and through IL-17signaling pathway,TNFsignaling pathway,Th17cell differentiation and other pathways.展开更多
基金supported by Innovative Talent Promotion Plan-Key Technology Innovation Team Plan(2017KCT-27).
文摘Objective:To predict the mechanism of action of San Huang lotion for topical treatment of eczema at the level of network pharmacology and molecular docking technology.Methods:The active ingredients and corresponding targets of San Huang lotion were collected using the TCMSP data platform and UniProt;the relevant gene targets of San Huang lotion were collected using the GeneCards database,OMIM database,TTD database,and DrugBank database;the intersection targets of San Huang lotion and eczema were obtained by creating avenn diagram;the key active ingredients and targets were screened by constructing a disease-active ingredient-target map,and the key active ingredients and core targets were screened out by constructing disease-active ingredient-target diagrams and PPInetwork diagrams;GOand KEGGenrichment analyses were conducted using the metascapewebsite and the higher significant entries were selected to produce bar charts and bubble plots.Finally,molecular docking of key active ingredients and core targets was performed.Results:A total of 134 active ingredients and 3,320 eczema-related target genes were screened for San Huang lotion,and 126 intersecting targets were obtained for San Huang lotion and eczema.The five key active ingredients of San Huang lotion for topical treatment of eczema and six core targets ofAKT1,TNF,IL6,IL1B,TP53andVEGFA were obtained by drug-active ingredient-target map and PPInetwork map.The GOand KEGGenrichment analysis showed that the topical treatment of eczema withSanHuanglotion might be mediated throughIL-17signaling pathway,TNFsignaling pathway and Th17cell differentiation pathway.The molecular docking results showed that the docking binding energy of key active ingredients and core targets was mostly less than-5 kcal/mol,and the docking was good.Conclusion:The quercetin,luteolin,wogonin,formononetin,beta-sitosterol and other active ingredients in San Huang lotion may act on eczema through AKT1,TNF,IL6,IL1B,TP53,VEGFA and other targets,and through IL-17signaling pathway,TNFsignaling pathway,Th17cell differentiation and other pathways.
