| 张存明,陈宣谕,马健雄,吴忠标,叶妙勇.基于网络药理学与分子对接探究红景天苷治疗勃起功能障碍的作用机制[J].浙江中西医结合杂志,2023,33(2): |
| 基于网络药理学与分子对接探究红景天苷治疗勃起功能障碍的作用机制 |
| Based on network pharmacology analysis and molecular docking to explore mechanism of salidroside in treating erectile dysfunction |
| 投稿时间：2022-05-09 修订日期：2022-06-15 |
| DOI： |
| 中文关键词: 红景天苷 勃起功能障碍 网络药理学 基因 分子对接 |
| 英文关键词:salidroside erectile dysfunction network pharmacology gene molecular docking |
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| 中文摘要: |
| 目的 基于网络药理学与分子对接技术探讨红景天苷治疗勃起功能障碍(ED)的分子作用机制及作用靶点。方法 利用SwissTargetPrediction、Similarity ensemble approach、pharmMapper数据库预测网站检索红景天苷的潜在靶点,应用GeneCards、OMIM、DisGeNet、CTD数据库获取ED的疾病作用靶点,将药物与疾病靶点取交集获得红景天苷-ED共同靶点。通过String数据库及Cytoscape 3.8.0软件构建靶点相互作用网络,使用Cytohubba与MCODE插件挖掘红景天苷作用于ED的核心作用靶点。R语言分析红景天苷-ED的交集靶点,进行GO功能及KEGG通路富集分析。应用分子操作环境软件(MOE)研究红景天苷与主要靶点的结合活性。结果 采用药物预测靶点共得到红景天苷作用靶点379个,ED相关的疾病靶点2869个,筛选出红景天苷治疗ED相关靶点142个,对交集靶点的PPI网络进行拓扑分析,得到11个核心作用靶点：VEGFA、CASP3、HSP90AA1、SRC、IL6、GAPDH、HRAS、ESR1、AKT1、IGF1R、MMP9。富集分析发现红景天苷治疗ED的作用机制可能与PI3K-AKT、HIF-1信号通路、EGFR酪氨酸激酶抵抗等10条通路相关。分子对接显示红景天苷与Caspase-3、ESR1、HSP90AA1、IL6、VEGFA关键靶点有较好结合活性。结论 研究揭示了红景天苷治疗ED的潜在调控靶点、功能模块、通路及生物过程,结合药物与靶点蛋白对接为进一步研究提供了新的理论依据和方法。 |
| 英文摘要: |
| Objective To explore the molecular mechanism and target of salidroside in the treatment of erectile dysfunction (ED) based on network pharmacology and molecular docking technology. Methods Use SwissTargetPrediction, Similarity ensemble approach, pharmMapper, CTD database prediction website to search for potential targets of salidroside, and useing GeneCards, OMIM, DisGeNet databases to obtain ED disease targets, and intersect the drug and disease targets to obtain salidroside-ED common target. The target interaction network was obtained by String database and visualized by Cytoscape 3.8.0 software, and Cytohubba and MCODE plugin were used to explore the core targets of salidroside acting on ED. Furthermore, the R language was used to analyze the intersection targets of salidroside-ED, and GO and KEGG pathway enrichment analysis were performed. The Molecular Operating Environment software was used to study the binding effect of salidroside with the main target. Results A total of 379 salidroside intervention targets were obtained by using drug prediction targets. There are 2869 ED-related disease targets, 142 salidroside anti-ED-related targets were screened, and the PPI network of the intersection targets was topologically analyzed, and 11 core targets were obtained: VEGFA, CASP3, HSP90AA1, SRC, IL6, GAPDH, HRAS, ESR1, AKT1, IGF1R, MMP9. The enrichment analysis found that the mechanism of action of salidroside in the treatment of ED may be related to 10 pathways including PI3K-AKT, HIF-1 signaling pathway and EGFR tyrosine kinase resistance. Molecular docking showed that salidroside had good binding activity with Caspase-3, ESR1, HSP90AA1, IL6 and VEGFA. Conclusion The study revealed the potential regulatory targets, functional modules, pathways and biological processes of salidroside in the treatment of ED, as well as the docking of drugs and target proteins, providing a theoretical basis and reference for further research. |
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