Uncovering the pharmacological mechanism of motherwort (Leonurus japonicus Houtt.) for treating menstrual disorders: A systems pharmacology approach. (December 2020)

• Record Type: Journal Article
• Authors: Wang, Chenglong; Lv, Xiaohui; Liu, Wen; Liu, Song; Sun, Zongxi
• Is Part Of: Computational biology and chemistry. Volume 89(2020)
• Publication Date: 2020-12
• Subjects: Leonurus japonicus -- Systems pharmacology -- Menstrual disorders -- Target prediction -- Molecular docking; Chemistry -- Data processing -- Periodicals; Biology -- Data processing -- Periodicals; Biochemistry -- Data processing; Biology -- Data processing; Molecular biology -- Data processing; Periodicals; Electronic journals; 542.85
• DOI: 10.1016/j.compbiolchem.2020.107384
• Languages: English
• ISSNs: 1476-9271

Abstract

Graphical abstract: Highlights: A protein-protein interaction network of motherwort for treating menstrual disorders was constructed. Five targets (i.e., AKT1, PTGS2, ESR1, AR and PPARG) were screened as hub genes. Motherwort might impart therapeutic effects on menstrual disorders mainly through the estrogen signaling pathway. Molecular docking was used for evaluating the regulatory potential of the active components in motherwort to the hub genes. Abstract: 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.