探讨大黄属植物化合物防治慢性阻塞性肺疾病的潜在机制：网络药理学研究。
Exploration of the Potential Mechanisms of Compounds from Rheum palmatum L. against Chronic Obstructive Pulmonary Disease: A Network Pharmacology Study.
机构信息
Affiliated Hospital of Nanjing University of Chinese Medicine, Jiangsu Province Hospital of Chinese Medicine, Nanjing, China.
出版信息
Comb Chem High Throughput Screen. 2021;24(7):1093-1113. doi: 10.2174/1386207323666200901095541.
BACKGROUND
Rheum palmatum L. (RpL) is a traditional Chinese medicine commonly used clinically. However, there was no systematic research to elucidate the mechanisms of RpL acting on COPD.
OBJECTIVE
To explore the potential mechanisms against COPD based on network pharmacology.
METHODS
The active compounds of RpL were retrieved from TCMSP database, and their corresponding targets were obtained through TCMSP and STITCH databases. COPD-related targets were identified from the TTD, GeneCards and MalaCards database. Drug-disease genes were obtained through intersection analysis, and the correlation between these genes and COPD was analyzed. After that, a protein-protein interaction network was constructed and enrichment analysis was performed. Then, key targets were obtained according to the network topology attributes analysis. Finally, the Auto dock vina 1.1.2 was used for molecular docking to verify the binding ability between the active compounds and key targets.
RESULTS
There were 8 active compounds and 90 corresponding targets were identified in RpL. A total of 4502 COPD-related targets were obtained from databases. After cross-analysis, 81 drug-disease targets were obtained. Drug-disease targets mainly regulated apoptosis and inflammatory responses and participated in related signal pathways. Besides, 28 key genes were obtained from the network topology analysis. TP53, TNF, NFKB1, VEGFA, MMP9, and MMP1 were selected to dock with the compounds. The results of molecular docking showed that the above targets have different affinities with the 8 active compounds of RpL.
CONCLUSION
The mechanisms of RpL acting on COPD were mainly related to the regulation of apoptosis, inflammatory response, and airway remodeling.
背景
白芍（RpL）是一种常用的传统中药，临床上有广泛的应用。然而，目前还没有系统的研究来阐明白芍治疗 COPD 的作用机制。
目的
基于网络药理学探讨白芍治疗 COPD 的潜在作用机制。
方法
从 TCMSP 数据库中检索白芍的活性化合物，通过 TCMSP 和 STITCH 数据库获取其相应的靶点。从 TTD、GeneCards 和 MalaCards 数据库中确定 COPD 相关靶点。通过交集分析获得药物-疾病基因，并分析这些基因与 COPD 的相关性。然后构建蛋白质-蛋白质相互作用网络并进行富集分析。根据网络拓扑属性分析获得关键靶点。最后，使用 Auto dock vina 1.1.2 进行分子对接，验证活性化合物与关键靶点的结合能力。
结果
从 RpL 中鉴定出 8 种活性化合物和 90 个相应的靶点。从数据库中获得了 4502 个 COPD 相关靶点。经过交叉分析，得到 81 个药物-疾病靶点。药物-疾病靶点主要调节细胞凋亡和炎症反应，并参与相关信号通路。此外，从网络拓扑分析中获得了 28 个关键基因。选择 TP53、TNF、NFKB1、VEGFA、MMP9 和 MMP1 与化合物进行对接。分子对接结果表明，上述靶点与 RpL 的 8 种活性化合物具有不同的亲和力。
结论
白芍治疗 COPD 的作用机制主要与细胞凋亡、炎症反应和气道重塑的调节有关。
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