Zhang Hui, Dan Wenchao, He Qingyong, Guo Jianbo, Dai Shuang, Hui Xiaoshan, Meng Peipei, Cao Qianqian, Yun Wingyan, Guo Xinyuan
Department of Cardiology, Guang'an Men Hospital, China Academy of Chinese Medical Sciences, No. 5, North Line Pavilion, Xicheng District, Beijing 100053, China.
Graduate School of Beijing University of Chinese Medicine, Beijing 100029, China.
Evid Based Complement Alternat Med. 2021 Aug 25;2021:9988650. doi: 10.1155/2021/9988650. eCollection 2021.
Drugs for the treatment of tumors could result in cardiotoxicity and cardiovascular diseases. We aimed to explore the anticancer properties of Huang yam as well as its cardioprotective properties using network pharmacology and molecular docking technology. The cardiovascular targets of the major chemical components of Huang yam were obtained from the following databases: TCMSP, ETCM, and BATMAN-TCM. The active ingredients of Huang yam were obtained from SwissADME. The cardiovascular targets of antitumor drugs were obtained using GeneCards, OMIM, DrugBank, DisGeNET, and SwissTargetPrediction databases. The drug-disease intersection genes were used to construct a drug-compound-target network using Cytoscape 3.7.1. A protein-protein interaction network was constructed using Cytoscape's BisoGenet, and the core targets of Huang yam were screened to determine their antitumor properties and identify the cardiovascular targets based on topological parameters. Potential targets were imported into the Metascape platform for GO and KEGG analysis. The results were saved and visualized using R software. The components with higher median values in the network were molecularly docked with the core targets. The network contained 10 compounds, including daucosterol, delusive, dioxin, panthogenin-B, and 124 targets, such as TP53, RPS27A, and UBC. The GO function enrichment analysis showed that there were 478 items in total. KEGG enrichment analysis showed a total of 140 main pathways associated with abnormal transcription of cancer, PI3K-Akt signaling pathway, cell cycle, cancer pathway, ubiquitination-mediated proteolysis, and other pathways. Molecular docking results showed that daucosterol, delusive, dioxin, and panthogenin-B had the highest affinity for TP53, RPS27A, and UBC. The treatment of diseases using traditional Chinese medicine encompasses multiple active ingredients, targets, and pathways. Huang yam has the potential to treat cardiotoxicity caused by antitumor drugs.
用于治疗肿瘤的药物可能会导致心脏毒性和心血管疾病。我们旨在利用网络药理学和分子对接技术探索山药的抗癌特性及其心脏保护特性。山药主要化学成分的心血管靶点来自以下数据库：中药系统药理学数据库（TCMSP）、中药成分数据库（ETCM）和中药系统生物学数据库（BATMAN-TCM）。山药的活性成分来自瑞士药物化学数据库（SwissADME）。抗肿瘤药物的心血管靶点通过基因卡片数据库（GeneCards）、在线孟德尔人类遗传数据库（OMIM）、药物银行数据库（DrugBank）、疾病基因数据库（DisGeNET）和瑞士靶点预测数据库（SwissTargetPrediction）获得。利用Cytoscape 3.7.1软件，将药物-疾病交集基因用于构建药物-化合物-靶点网络。使用Cytoscape的BisoGenet构建蛋白质-蛋白质相互作用网络，并筛选山药的核心靶点以确定其抗肿瘤特性，并根据拓扑参数识别心血管靶点。将潜在靶点导入Metascape平台进行基因本体论（GO）和京都基因与基因组百科全书（KEGG）分析。结果使用R软件保存并可视化。网络中中位数较高的成分与核心靶点进行分子对接。该网络包含10种化合物，包括胡萝卜苷、地奥司明、二恶英、泛原素-B等，以及124个靶点，如TP53、核糖体蛋白S27A（RPS27A）和泛素结合酶E2（UBC）。GO功能富集分析显示共有478项。KEGG富集分析显示共有140条主要通路，与癌症异常转录、PI3K-Akt信号通路、细胞周期、癌症通路、泛素化介导的蛋白水解等通路相关。分子对接结果表明，胡萝卜苷、地奥司明、二恶英和泛原素-B对TP53、RPS27A和UBC具有最高亲和力。使用中药治疗疾病涉及多种活性成分、靶点和通路。山药具有治疗抗肿瘤药物引起的心脏毒性的潜力。
