Xu Huilin, Huang Jun, Zeng Youjie, Wang Xia, Lian Huilin, Zhang Siyi, Guo Ren
Department of Pharmacy, The Third Xiangya Hospital, Central South University, Changsha, 410013, Hunan, China.
Department of Anesthesiology, Third Xiangya Hospital, Central South University, Changsha, 410013, Hunan, China.
Heliyon. 2025 Jan 23;11(4):e41906. doi: 10.1016/j.heliyon.2025.e41906. eCollection 2025 Feb 28.
The aim of this study was to systematically investigate the effects and mechanisms of Rhubarb in the treatment of Atherosclerosis (AS) and Abdominal Aortic Aneurysm (AAA) by utilizing network pharmacology and molecular docking techniques.
TCMSP systematic pharmacology database was utilized to search for active chemical components of Rhubarb. Disease-related targets were retrieved from the GEO dataset and Disgenet database. Gene interactions were utilized to identify common targets of Rhubarb with AS/AAA, and interaction networks were constructed using Cytoscape 3.9.1. Protein-protein interaction (PPI) networks for the core targets were constructed using the STRING database. GO and KEGG pathway enrichment analysis was performed using DAVID. Molecular docking is used to assess the potential target-active compound interactions.
In our study, 16 active compounds were screened from Rhubarb along with 310 targets. Additionally, 110 AS/AAA target genes were screened out. Topological analysis of the PPI protein network yielded 23 core targets. The targets, biological functions and signaling pathways of Rhubarb in AS/AAA were further investigated. The analysis indicated that Rhubarb may be effective in treating AS/AAA through processes such as lipids, atherosclerosis, extracellular matrix catabolism, collagenolytic metabolic processes, and the extracellular environment. Five core pharmacological targets were also identified: TNF, IL-1β MMP9, TP53, and PPARG. Molecular docking showed a strong binding ability between the active compounds and the screened targets.
This study successfully predicted the molecular functions, pharmacological targets, and pathways associated with Rhubarb for treating AS/AAA. In addition, identified potential active ingredients can be used as a source for AS/AAA drug screening.
本研究旨在利用网络药理学和分子对接技术，系统地研究大黄治疗动脉粥样硬化（AS）和腹主动脉瘤（AAA）的作用及机制。
利用TCMSP系统药理学数据库搜索大黄的活性化学成分。从GEO数据集和Disgenet数据库中检索疾病相关靶点。利用基因相互作用来确定大黄与AS/AAA的共同靶点，并使用Cytoscape 3.9.1构建相互作用网络。使用STRING数据库构建核心靶点的蛋白质-蛋白质相互作用（PPI）网络。使用DAVID进行GO和KEGG通路富集分析。分子对接用于评估潜在的靶点-活性化合物相互作用。
在我们的研究中，从大黄中筛选出16种活性化合物以及310个靶点。此外，筛选出110个AS/AAA靶基因。对PPI蛋白网络进行拓扑分析得出23个核心靶点。进一步研究了大黄在AS/AAA中的靶点、生物学功能和信号通路。分析表明，大黄可能通过脂质、动脉粥样硬化、细胞外基质分解代谢、胶原分解代谢过程和细胞外环境等过程有效治疗AS/AAA。还确定了五个核心药理学靶点：TNF、IL-1β、MMP9、TP53和PPARG。分子对接显示活性化合物与筛选出的靶点之间具有很强的结合能力。
本研究成功预测了大黄治疗AS/AAA的分子功能、药理学靶点和通路。此外，鉴定出的潜在活性成分可作为AS/AAA药物筛选的来源。
