基于网络药理学与分子对接探讨膝痛康治疗骨关节炎的作用机制

Exploration of the Mechanism of Xitongkang(膝痛康)on Treating Osteoarthritis Based on Network Pharmacology and Macromolecular Docking

目的 利用网络药理学和分子信息对接技术,探讨膝痛康治疗骨关节炎(OA)的主要功能成分及其潜在功能机制,虚拟检测改善OA病变的活性物质。方法 借助TCMSP、Swiss Target Prediction数据库筛选膝痛康的活性成分和靶点。使用Drugbank、GeneCards、OMIM等数据库筛选OA的疾病靶点。利用R4.2.1得到膝痛康治疗OA病变的潜在功能靶点,在Cytoscape 3.9.0中构建中药-活性成分-作用靶点-疾病网络图。通过STRING数据库查找膝痛康治疗OA的间接靶点。借助R4.2.1进行GO分析富集和KEGG通路分析并绘制气泡图谱。利用Autodocktools 1.5.6、SYBYL-X 2.0和MOE 2019.1.2等软件进行分子对接研究。结果 膝痛康治疗OA的潜在功能靶点有150个,主要包括肿瘤通道、脂质和动脉粥样硬化通道等重要信号通路。分子对接结果表明,膝痛康活性成分与OA蛋白受体的结合能较高。结论 膝痛康治疗OA通过多成分、多靶点产生药物效果,为膝痛康治疗OA提供有效理论依据。

Objective Through network pharmacology and macromolecular docking technology,to explore the active ingredients and potential mechanism of Xitongkang(膝痛康,XTK)in the treatment of osteoarthritis(OA),and to virtually screen its active ingredients to improve OA disease.Methods The active ingredient and target of XTK were screened by TCMSP and Swiss Target Prediction database.Disease targets of OA have been screened using databases such as Drugbank,GeneCards,and OMIM.The R4.2.1 was used to abtain the potential targets for the treatment of OA.Cytoscape3.9.0 software was applied for the construction of the medicine-active components-targets-disease network map.The indirect targets of XTK in the treatment of OA were searched using STRING database.The R4.2.1 was used for GO analysis enrichment and KEGG pathway analysis,and bubble maps were drawn.Autodocktools 1.5.6,SYBYL-X 2.0,MOE 2019.1.2 and other software were used for molecular docking.Results 150 potential functional targets of XTK in the treatment of OA have been found,mainly including important signaling pathways such as the regulation of the pathways in cancer,lipid and atherosclerosis pathway.The results of molecular docking proved that the main active components of XTK had great degree of affinity with the receptor of OA.Conclusion XTK plays a role in the treatment of OA through multiple components and targets.This paper provides a theoretical basis for the treatment of OA by XTK.