基于网络药理学与分子对接探讨刺山柑正丁醇提取物对类风湿性关节炎的作用

Action of Fruit of Capparis spinosa L.Rheumatoid Arthritis against Rheumatoid Arthritis Based on Network Pharmacology and Molecular Docking

目的基于网络药理学及分子对接探讨刺山柑正丁醇提取物治疗类风湿性关节炎的活性成分、作用靶点及作用机制。方法利用YaTCM数据库检索、筛选出刺山柑正丁醇提取物中的活性成分,使用治疗目标数据库预测类风湿性关节炎疾病靶点,构建PPI网络图,将获得的靶点导入STRING数据库构建活性成分-靶点-通路相互作用网络,对靶点基因进行GO和KEGG富集分析,并选择MMP-9、MAPK14与刺山柑正丁醇提取物的活性成分槲皮素、木犀草素及异鼠李素进行分子对接。结果筛选出刺山柑正丁醇提取物中药活性成分80种,药物和疾病的共同靶点262个,GO富集分析得到1099条生物过程、16条细胞成分、133条分子功能,KEGGPathway富集通路分析得到78条通路,分子对接结果显示刺山柑正丁醇提取物中的活性成分槲皮素、木犀草素及异鼠李素能够与MMP-9、MAPK14靶点蛋白紧密对接。结论刺山柑正丁醇提取物中的活性成分槲皮素、木犀草素及异鼠李素通过作用于MMP-9、MAPK14靶点蛋白来缓解类风湿性关节炎。

Objective To investigate the active constituents,targets and mechanisms of the fruit of Capparis spinosa L.related to the treatment of rheumatoid arthritis based on network pharmacology and molecular docking.Methods The YaTCM database was searched to screen the active constituents in the fruit of Capparis spinosa L..TTD was used to predict the targets of action against rheumatoid arthritis.The PPI network diagram was drawn before the obtained targets were imported into the STRING database to construct the active ingredient-target-pathway interaction network.The target genes were enriched by GO and KEGG.MMP-9 and MAPK14 were selected for molecular docking with quercetin,luteolin and isorhamnetin,which were the active components of Capparis spinosa L..Results Eighty types of active ingredients of traditional Chinese medicine were selected.There were 262 common targets for drugs and diseases.Based on GO enrichment analysis,1099 biological processes,16 cellular components and 133 molecular functions were obtained.The enrichment analysis of pathways of KEGG found 78 pathways.The results of molecular docking showed that quercetin,luteolin and isorhamnetin in the fruit of Capparis spinosa L.could closely dock with the target proteins of MMP-9 and MAPK14.Conclusion Quercetin,luteolin and isorhamnetin in the fruit of Capparis spinosa L.can relieve rheumatoid arthritis by acting on MMP-9 and MAPK14 target proteins.