Zhang Juzhao, Wang Ruo, Qin Yuxuan, Feng Chengling
Shanghai Jiao Tong University School of Medicine, Shanghai 200025, China.
Life (Basel). 2022 Dec 15;12(12):2115. doi: 10.3390/life12122115.
Isoegomaketone is a water-soluble natural ketone compound that is commonly present in and . At present, it is known that isoegomaketone has a wide range of pharmacological activity, but there has been no thorough investigation of its potential targets. As a result, we examined the potential targets of isoegomaketone using the network pharmacology approach. In our study, the TCM Database@Taiwan was utilized to search for the chemical formula. The pharmacological characteristics of isoegomaketone were then evaluated in silico using the Swiss Absorption, Distribution, Metabolism, and Excretion (Swiss ADME) and Deep Learning-Acute Oral Toxicity (DL-AOT) methods, and the potential isoegomaketone target genes were identified using a literature study. Additionally, using the clusterProfiler R package 3.8.1, the Gene Ontology (GO) enrichment analysis and the Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis of target genes were performed. In order to obtain the protein interaction network, we simultaneously submitted the targets to the STRING database. After this, we performed molecular docking with respect to targets and isoegomaketone. Finally, we created visual networks of protein-protein interactions (PPI) and examined these networks. Our results showed that isoegomaketone had good drug-likeness, bioavailability, medicinal chemistry friendliness, and acceptable toxicity. Subsequently, through the literature analysis, 48 target genes were selected. The bioinformatics analysis and network analysis found that these target genes were closely related to the biological processes of isoegomaketone, such as atherosclerotic formation, inflammation, tumor formation, cytotoxicity, bacterial infection, virus infection, and parasite infection. These findings show that isoegomaketone may interact with a wide range of proteins and biochemical processes to form a systematic pharmacological network, which has good value for the creation and use of drugs.
异欧前胡素是一种水溶性天然酮类化合物，常见于[具体植物或物质]和[具体植物或物质]中。目前已知异欧前胡素具有广泛的药理活性，但尚未对其潜在靶点进行深入研究。因此，我们采用网络药理学方法研究了异欧前胡素的潜在靶点。在我们的研究中，利用台湾中医药数据库搜索其化学式。然后使用瑞士药物吸收、分布、代谢和排泄（Swiss ADME）和深度学习急性口服毒性（DL - AOT）方法在计算机上评估异欧前胡素的药理特性，并通过文献研究确定潜在的异欧前胡素靶基因。此外，使用clusterProfiler R包3.8.1对靶基因进行基因本体（GO）富集分析和京都基因与基因组百科全书（KEGG）通路富集分析。为了获得蛋白质相互作用网络，我们同时将这些靶点提交到STRING数据库。在此之后，我们针对靶点和异欧前胡素进行了分子对接。最后，我们创建了蛋白质 - 蛋白质相互作用（PPI）的可视化网络并对这些网络进行了研究。我们的结果表明，异欧前胡素具有良好的类药性、生物利用度、药物化学友好性和可接受的毒性。随后，通过文献分析，选择了48个靶基因。生物信息学分析和网络分析发现，这些靶基因与异欧前胡素的生物学过程密切相关，如动脉粥样硬化形成、炎症、肿瘤形成、细胞毒性、细菌感染、病毒感染和寄生虫感染。这些发现表明，异欧前胡素可能与多种蛋白质和生化过程相互作用，形成一个系统的药理网络，这对药物的创制和应用具有良好的价值。
