摘要
目的 联合使用网络药理学和分子对接技术探究红花-牛膝的有效成分作用于口腔黏膜下纤维化(OSF)的治疗靶点.方法 通过网络药理学方法获得"红花""牛膝"的有效成分及作用靶点,以及OSF的疾病靶点.利用STRING平台构建蛋白互作PPI网络图;对关键活性成分与核心靶点进行分子对接分析,并对交集靶点进行了 GO和KEGG富集分析.结果 发现红花-牛膝作用于OSF的主要活性成分为木犀草素、黄芩苷、黄连素和黄连碱等;主要核心靶点为肿瘤坏死因子(TNF)、基质金属蛋白酶9(MMP9)、丝裂原活化蛋白激酶3(MAPK3)、低氧诱导因子1α(HIF-1α)等;主要涉及癌症中的蛋白多糖、丝裂原活化蛋白激酶(MAPK)、白介素-17(IL-17)、C型凝集素受体等信号通路.分子对接结果亦表明活性分子与靶点基因均具备良好的结合力.结论 本研究结果提示红花-牛膝可能通过多活性成分、多靶点以及多种信号通路来治疗OSF.
Abstract
Objective To explore the therapeutic targets of safflower-achyranthes in oral submucous fibrosis(OSF)via network pharmacology and molecular docking technology.Methods Based on the network pharmacology approach,we obtained the active ingredients and targets of"Safflower"and"Achyranthes bidentata",as well as the disease targets of OSF.A PPI network of protein interactions was constructed using the STRING platform;Molecular docking analysis was per-formed between the key active ingredients and the core targets;And GO and KEGG enrichment analysis was performed on the intersection targets.Results The main active ingredients of safflower-achyranthes in OSF were found to be luteolin,ba-icalin,berberine,and coptisine,etc.;The main core targets are tumor necrosis factor,matrix metalloproteinase 9,mitogen ac-tivated protein kinase 3,hypoxia inducible factor 1α,etc.It mainly involves negative regulation of apoptosis,response to hy-poxia,positive regulation of MAPK cascade,as well as signaling pathways such as proteoglycans in cancer,mitogen activated protein kinase,interleukin-17,and C-type lectin receptor and other signaling pathways.The molecular docking results also showed that the active molecules have good binding power to the target genes.Conclusion The results showed that safflower-achyranthes might treat OSF through multi-component,multi-target,and multiple signaling pathways.
基金项目
广州市卫生健康科技一般引导项目(20221A011101)
广州市校(院)联合资助项目基础与应用基础研究项目(202201020540)
广州市科技计划(2023075400)
维普
万方数据