基于网络药理学及分子对接探讨圣愈汤治疗原发性痛经的作用机制

Study on the Mechanism of Shengyu Decoction in Treating Primary Dysmenorrhea Based on Network Pharmacology and Molecular Docking

目的:通过网络药理学和分子对接对圣愈汤治疗原发性痛经的作用机制进行预测。方法:利用TCMSP数据库收集圣愈汤的活性成分并预测其靶点,通过GeneCards与OMIM数据库,获取与原发性痛经相关的靶点。通过STRING数据库构建PPI蛋白互作网络。对核心靶点进行GO功能富集分析及KEGG通路富集分析。采用AutoDock Vina软件进行分子对接验证,并用PyMOL软件展示其相互作用。结果:筛选得到圣愈汤作用靶点216个,原发性痛经相关靶点共646个。圣愈汤治疗原发性痛经共52个活性成分,34个药物-疾病共同靶点,其作用机制可能与流体剪切应力与动脉粥样硬化、RAGE、HIF-1等96条信号通路相关。分子对接结果显示槲皮素、山柰酚、β-谷甾醇与VEGFA、PPARG、HMOX1对接良好。结论:圣愈汤活性成分可以通过镇痛、抗炎、免疫调节等方面,通过多条信号通路,改善组织缺氧状况及血管微循环状态,达到治疗原发性痛经的作用。

Objective:To predict the mechanism of Shengyu decoction in treating primary dysmenorrhea through network pharmacology and molecular docking. Methods:TCMSP database was used to collect the active ingredients of Shengyu Decoction and predict its target. The targets related to primary dysmenorrhea were obtained through GeneCards and OMIM databases. Build PPI protein interaction network through STRING database. GO function enrichment analysis and KEGG pathway enrichment analysis were conducted for core targets. AutoDock Vina software was used for molecular docking verification, and PyMOL software was used to display their interactions. Results:216 targets of Shengyu Decoction and 646 targets related to primary dysmenorrhea were screened. Shengyu decoction has 52 active ingredients and 34 drug disease common targets in treating primary dysmenorrhea. Its mechanism may be related to 96 signal pathways such as fluid shear stress and atherosclerosis, RAGE,HIF-1,etc. Molecular docking results showed that quercetin, kaempferol, β-sitosterol is well connected with VEGFA,PPARG and HMOX1. Conclusion:The active ingredients of Shengyu decoction can improve the tissue hypoxia and vascular microcirculation through multiple signal pathways through analgesia, anti-inflammatory, immune regulation and other aspects, so as to achieve the effect of treating primary dysmenorrhea.