基于网络药理学及数据挖掘分析生地黄-牡丹皮-甘草治疗寻常型银屑病的机制

Mechanism of Shengdihuang(Radix Rehmanniae)-Mudanpi(Cortex Moutan)-Gancao(Licorice) in the Treatment of Psoriasis Vulgaris Based on Network Pharmacology and Data Mining

目的:基于数据挖掘分析治疗寻常型银屑病的核心中药药对,并运用网络药理学及分子对接方法探讨核心药对治疗寻常型银屑病的作用机制。方法:在中国知网检索中医药治疗寻常型银屑病的有效验案进行数据挖掘,导入SPSS Modeler软件进行复杂网络分析、可视化展示,分析寻常型银屑病的用药规律。通过GEO数据库整理找出寻常型银屑病的差异基因,通过TCMSP、Batman-TCM数据库检索核心配伍的主要化合物成分和作用靶点,并在GeneCards数据库、OMIM数据库、DrugBank数据库和Disgenet数据库检索寻常型银屑病的相关靶点。利用Cytoscape构建化合物-靶点网络,进行GO注释、KEGG通路富集分析,运用PyMOL、AutoDock等进行分子对接。结果:纳入175篇文献,包含178首方剂,259味中药,核心配伍为“生地黄-牡丹皮-甘草”。筛选后得到核心化合物成分91个、交集靶点108个,BP条目266个,CC条目21个,MF条目40个,生物通路106条。“生地黄-牡丹皮-甘草”治疗寻常型银屑病存在多个靶点协同作用情况,作用机制可能是通过调节STAT3、TNF、JUN、AKT1、TP53等核心靶点,以及通过干预TNF及其他与肿瘤相关等相关信号通路。将核心化合物槲皮素和山奈酚与核心靶点进行分子对接,结果显示结合能均低于-6.8 kcal/mol。结论:“生地黄-牡丹皮-甘草”是治疗寻常型银屑病的核心配伍,以清热凉血、活血化瘀为主要治法。研究表明生地黄-牡丹皮-甘草可以通过槲皮素、山奈酚等类黄酮活性成分单体发挥诱导细胞凋亡、抗炎和抗氧化作用,通过STAT3、TNF等信号通路对寻常型银屑病发挥治疗作用。

Objective: To discover the core Chinese medicine pair for the treatment of psoriasis vulgaris according to data mining method, and then to explore the mechanism of the core medicine on the treatment of psoriasis vulgaris with network pharmacology and molecular docking methods. Methods: Effective cases of traditional Chinese medicine in the treatment of psoriasis vulgaris were searched from CNKI and the data was imported SPSS Modeler software for complex network analysis and visual display, to analyze the drug rule of psoriasis vulgaris. The differential genes of psoriasis vulgaris were sorted out through the GEO database, and the main compound components and targets of the core compatibility were retrieved through the TCMSP and Batman-TCM databases. The Genecards database, OMIM database, DrugBank database and the Disgenet database were applied to search for related targets for scoria. Cytoscape was used to construct a compound-target network, GO annotation and KEGG pathway enrichment analysis. PyMOL and AutoDock, etc. were used for molecular docking. Results:Totally 175 literatures were included, including 178 prescriptions and 259 traditional Chinese medicines. And the core compatibility was Shengdihuang(Radix Rehmanniae)-Mudanpi(Cortex Moutan)-Gancao(Licorice). After screening, 91 core compound components, 108 intersection targets, 266 BP entries, 21 CC entries, 40 MF entries and 106 biological pathways were obtained. There is a synergy of multiple targets in the treatment of psoriasis vulgaris with Shengdihuang(Radix Rehmanniae)-Mudanpi(Cortex Moutan)-Gancao(Licorice). The mechanism of action may be through the regulation of core targets such as STAT3, TNF, JUN, AKT1 and TP53, and through intervention of TNF and others. Related signal pathways related to tumors. The core compound quercetin and kaempferol were molecularly docked, and the results showed that the binding energy was less than-6.8 kcal/mol.Conclusion: Shengdihuang(Radix Rehmanniae)-Mudanpi(Cortex Moutan)-Gancao(Licorice) is the core compatibility for the treatment of psoriasis vulgaris, and the main treatment is to clear heat and cool blood, and promote blood circulation to remove blood stasis. The possible action mechanism of "Shengdihuang(Radix Rehmanniae)-Mudanpi(Cortex Moutan)-Gancao(Licorice)" in the treatment of psoriasis vulgaris, is inducing apoptosis, anti-inflammatory and antioxidant effects through quercetin, kaempferol and other flavonoids, and then it can play a therapeutic role on psoriasis vulgaris through STAT3, TNF and other signal pathways.