Abstract
Objective Tinglizi has been extensively used to treat chronic heart failure (CHF) in modern times, but the material basis and pharmacological mechanisms are still unclear. To explore the material basis and corresponding potential targets and to elucidate the mechanism of Tinglizi, network pharmacology and molecular docking methods were utilized. Methods The main chemical compounds and potential targets of Tinglizi were collected from the pharmacological database analysis platform (TCMSP). The corresponding genes of related action targets were queried through gene cards and UniProt database. The corresponding genes of CHF-related targets were searched through Disgenet database, and the intersection targets were obtained by drawing Venn map with the target genes related to pharmacodynamic components. Then, drug targets and disease targets were intersected and put into STRING database to establish a protein interaction network. The “active ingredient-CHF target” network was constructed with Cytoscape 3.8.2. Finally, Gene Ontology (GO) Enrichment and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment of intersection targets were analyzed using metascape. With the aid of SYBYL software, the key active ingredients and core targets were docked at molecular level, and the results were visualized by PyMOL software. Molecular docking was carried out to investigate interactions between active compounds and potential targets. Results A total of 12 active components in Tinglizi were chosen from the TCMSP database, and 193 corresponding targets were predicted. Twenty-nine potential targets of Tinglizi on CHF were obtained, of which nine were the core targets of this study. Twenty GO items were obtained by GO function enrichment analysis (P < 0.05), and 10 signal pathways were screened by KEGG pathway enrichment analysis (P < 0.05), which is closely related to the treatment of CHF by Tinglizi. The constructed drug compound composition action target disease network shows that quercetin, kaempferol, and other active compounds play a key role in the whole network. The results of molecular docking showed that all the key active ingredients, such as quercetin and isorhamnetin, were able to successfully dock with ADRB2 and HMOX1 with a total score above 5.0, suggesting that these key components have a strong binding force with the targets. Conclusion Through network pharmacology and molecular docking technology, we found that the main components of Tinglizi in the treatment of CHF are quercetin, kaempferol, β-sitosterol, isorhamnetin, and so on. The action targets are beta 2-adrenergic receptor (ADRB2), heme oxygenase 1 (HMOX1), and so on. The main pathways are advanced glycation end products/receptor for advanced glycation end products (AGE-RAGE) signaling pathway in diabetic complications, hypoxia-inducible factor (HIF-1) signaling pathway, estrogen signaling pathway, and so on. They play an integrated role in the treatment of CHF.
Highlights
Heart failure (HF) is a complex clinical syndrome that results from any structural or functional impairment of ventricular filling or ejection of blood
We searched the target genes related to CHF with the keyword “chronic heart failure” in Disgenet database [13]. e human-related genes corresponding to the target of the effective components of Tinglizi were searched in UniProt database [14]
traditional Chinese medicine (TCM) has a long history of clinical practice, and many Chinese herbal medicines have played good clinical effects in the treatment of CHF
Summary
Heart failure (HF) is a complex clinical syndrome that results from any structural or functional impairment of ventricular filling or ejection of blood. Some patients have exercise intolerance but little evidence of fluid retention, whereas others complain primarily of oedema, dyspnoea, or fatigue [1]. Most patients with AHF are partially relieved after hospitalization and develop CHF. E treatment goal of CHF is to relieve clinical symptoms and improve quality of life, to prevent or reverse cardiac remodeling, to reduce rehospitalization, and to decrease mortality [3]. Traditional Chinese medicine has certain advantages in improving the symptoms and signs of CHF patients. The clinical evidence of traditional Chinese medicine (TCM) applied in the treatment of CHF has increased, and TCM has been included in guidelines for CHF in China [3]. Over the past 20 years, after screening, 210 kinds of Chinese herbal medicine are involved in the treatment of CHF. Tinglizi (pepperweed seed, Semen Descrurainiae seu Lepidii) has been quite frequently used, ranking the sixth [6]
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