基于网络药理学及分子对接技术探寻“延胡索-赤芍”治疗盆腔炎的作用机理研究

Discussion on the mechanism and molecular docking of yanhusuo-chishao in treating pelvic inflammation based on network pharmacology

目的:采用网络药理学及分子对接的方法,研究延胡索-赤芍治疗盆腔炎的潜在性靶点及数据信号通路。方法:依靠TCMSP平台查找延胡索-赤芍口服OB≥30%和DL≥0.18的活性成分及作用靶点。根据OMIM、GeneCards等数据库检索盆腔炎有关病症靶点,获得延胡索-赤芍中相关成分的靶点和盆腔炎靶基因。选用cytoscape3.7.1软件构建数据可视化的“药品-活性成份-靶点-疾病”关联网络结构图,然后进行GO和KEGG通路富集通路分析,进一步对筛选得到靶点较多的活性成分和靶点进行分子对接。结果:挑选获得70种潜在的药效成分,219个化学物质靶点,3954个盆腔炎有关靶基因。二者取交集后得到疾病和药物活性成份100个相同靶点。GO作用富集分析获得74个GO内容;KEGG通路富集分析挑选出140条数据信号通路。分子对接显示β-谷甾醇、豆固醇、狮足草碱和PTGS2、PTGS1、RXRA等靶点有较强亲和能力。结论:延胡索-赤芍可能是通过PTGS2、PTGS1、RXRA、OPRM等关键靶点发挥多成分-多靶点-多通路盆腔炎的治疗作用。

Objective:To analyze the potential targets and transcription factors of Chishao-Yanhusuo in the treatment of pelvic inflammation according to the network pharmacological prediction.Methods:Active ingredient target with dissolution(OB)greater than or equal to 30%and drug analogues(DL)great than or equal to 0.18 were screened by TCMSP platform.The targets of pelvic inflammatory disease were searched by OMIM,GeneCards databases,to obtain the common target gene of pelvic inflammatory disease and effective constituent in chishao-yanhusuo.A data visualization network structure diagram of"drugs-active ingredients-target-disease"was created through cytoscape 3.7.1.Moreover,the enrichment analysis of GO and KEGG channels was carried out.Results:70 potential active components,219 compound targets and 3954 pelvic inflammatory disease related target genes were screened.After the intersection of the two,100 common targets of disease-class active components were obtained;140 signal pathways were obtained by KEGG enrichment analysis and path analysis.Then molecular docking was carried out on the active ingredients with more target sites.Molecular docking results show that beta-sitosterol、Stigmasterol and leonticine have strong affinity ability with PTGS2、PTGS1and RXRA.Conclusion:Chishao-Yanhusuo may be play the role of multi component-multi target-multi pathway to treat pelvic inflammatory disease by PTGS2,PTGS1,RXRA,OPRM key target.