基于网络药理学和分子对接探究左归丸与右归丸治疗骨质疏松症的异同

Exploring the Similarities and Differences between Zuoguiwan and Youguiwan in the Treatment of Osteoporosis Based on Network Pharmacology and Molecular Docking

摘要: 目的：基于网络药理学和分子对接探究左、右归丸治疗骨质疏松症(Osteoporosis, OP)的异同。方法：利用TCMSP和HERB数据库筛选左、右归丸的有效成分以及对应靶点，GeneCards和OMIM数据库获得OP的相关靶点；通过Venny工具获得交集靶点；运用Cytoscape3.9.1软件结合STRING数据库进行成分、靶点和PPI网络分析；使用DAVID数据库进行GO、KEGG分析；通过分子对接分别验证。结果：左、右归丸治疗OP的主要活性成分均包含槲皮素、山奈酚、β-谷甾醇，主要靶点为TNF、IL-1β，核心通路包括IL-17信号通路、TNF信号通路等；左归丸特含亮氨酸，特有靶点为TP53，与精氨酸和脯氨酸代谢有关；右归丸特含豆甾醇，特有靶点为ALB，与Hippo信号通路、AMPK信号通路相关。分子对接的结果显示，槲皮素、山奈酚与TNF、ALB；豆甾醇、β-谷甾醇与ALB的结合效果更好。结论：本研究初步归纳了左、右归丸治疗OP在成分、靶点和通路的异同，为后续的深入研究提供了理论依据。

Abstract: Objective: Exploring the similarities and differences between Zuoguiwan and Youguiwan for the treatment of osteoporosis (OP) based on network pharmacology and molecular docking. Methods: The TCMSP and HERB databases were used to screen the active ingredients as well as the corresponding targets of Zuoguiwan and Youguiwan, and the GeneCards and OMIM databases were used to obtain the relevant targets of OP, the intersecting targets were obtained by the Venny tool, the Cytoscape 3.9.1 software combined with the STRING database was used to perform the analysis of the components, targets, and PPI networks, DAVID database for GO and KEGG analysis, validated by molecular docking, respectively. Results: The main active ingredients of both Zuoguiwan and Youguiwan for the treatment of OP contain quercetin, kaempferol and β-sitosterol, with the main targets of TNF and IL-1β, and the core pathways including IL-17 signalling pathway and TNF signalling pathway. Zuoguiwan specifically contain leucine, with the unique target of TP53, which is related to arginine and proline metabolism, Youguiwan specifically contain leguminous stigmasterol, with the unique target of ALB, which is related to the Hippo signalling pathway and AMPK signalling pathway. The results of molecular docking showed that quercetin and kaempferol bind better with TNF and ALB; and legosterol and β-sitosterol with ALB.