Instituent of Ethnic Medicine, Guangxi International Zhuang Medicine Hospital, Nanning, China.
Guangxi University of Chinese Medicine, Nanning, China.
Comput Biol Chem. 2020 Dec;89:107384. doi: 10.1016/j.compbiolchem.2020.107384. Epub 2020 Sep 29.
Leonurus japonicus (motherwort) is a traditional Chinese medicine that is widely used to treat menstrual disorders (MDs). However, the pharmacological mechanisms that underlie its clinical application remain unclear. In this study, a network pharmacology-based approach was used that integrated drug-likeness evaluation, oral bioavailability prediction, target exploration, network construction, bioinformatic annotation and molecular docking to investigate the mechanisms that underlie motherwort treatment for MDs. In total, 29 bioactive compounds were collected from 51 compounds in motherwort, which shared 17 common MDs-related targets. Network analysis indicated that motherwort played a therapeutic role in MDs treatment through multiple components that acted on multiple targets. Pathway enrichment analysis showed that the putative targets of motherwort were primarily involved in various pathways associated with the endocrine system, cancers, vascular system, and anti-inflammation process. Notably, five targets (i.e., AKT1, PTGS2, ESR1, AR and PPARG) were screened as hub genes based on a degree algorithm. Moreover, most of the bioactive components in motherwort had good binding ability with these genes, implying that motherwort could regulate their biological function. Collectively, this study elucidated the molecular mechanisms that underlay the efficiency of motherwort against MDs and demonstrated the potential of network pharmacology as an approach to uncover the action mechanism of herbal medicines.
益母草（Leonurus japonicus）是一种传统的中药，广泛用于治疗月经失调（MDs）。然而，其临床应用的药理学机制尚不清楚。在这项研究中，采用了一种基于网络药理学的方法，该方法集成了药物相似性评估、口服生物利用度预测、靶点探索、网络构建、生物信息注释和分子对接，以研究益母草治疗 MDs 的机制。从益母草中的 51 种化合物中收集了 29 种具有生物活性的化合物，这些化合物共有 17 个与 MDs 相关的共同靶点。网络分析表明，益母草通过多种成分作用于多个靶点，对 MDs 的治疗发挥了治疗作用。通路富集分析表明，益母草的潜在靶点主要参与与内分泌系统、癌症、血管系统和抗炎过程相关的各种通路。值得注意的是，基于度算法筛选出 AKT1、PTGS2、ESR1、AR 和 PPARG 这五个作为关键基因。此外，益母草中的大多数生物活性成分与这些基因具有良好的结合能力，这表明益母草可以调节它们的生物功能。总的来说，这项研究阐明了益母草治疗 MDs 的分子机制，并证明了网络药理学作为揭示草药作用机制的一种方法的潜力。
