Prediction and validation of potential molecular targets for the combination of Astragalus membranaceus and Angelica sinensis in the treatment of atherosclerosis based on network pharmacology

Abstract

Since the 20 th century, mortality rate due to cardiovascular diseases has increased, posing a substantial economic burden on society. Atherosclerosis is a common cardiovascular disease that requires urgent and careful attention. This study was conducted to predict and validate the potential molecular targets and pathways of Astragalus membranaceus and Angelica sinensis (A&A) in the treatment of atherosclerosis using network pharmacology. The active ingredients of A&A were obtained using the TCMSP database, while the target genes of atherosclerosis were acquired using 2 databases, namely GeneCards and DrugBank. The disease-target-component model map and the core network were obtained using Cytoscape 3.8.2 and MCODE plug-in, respectively. The core network was then imported into the STRING database to obtain the protein-protein interaction (PPI) network diagram. Moreover, gene ontology (GO) and Kyoto encyclopedia of genes and genomes (KEGG) enrichment analyses were performed using the HIPLOT online website. Finally, the small molecules related to key signaling pathways were molecularly docked and visualized. Under the screening conditions of oral bioavailability ≥ 30% and drug-likeness ≥ 0.18, 22 active ingredients were identified from A&A, and 174 relevant targets were obtained. Additionally, 54 active ingredients were found in the extracted core network. Interleukin (IL)-17 signaling pathway, tumor necrosis factor (TNF) signaling pathway, and Toll-like receptor (TLR) signaling pathway were selected as the main subjects through KEGG enrichment analysis. Core targets (RELA, IKBKB, CHUK, and MMP3) and active ingredients (kaempferol, quercetin, and isorhamnetin) were selected and validated using molecular docking. This study identified multiple molecular targets and pathways for A&A in the treatment of atherosclerosis. A&A has the potential to treat atherosclerosis through an antiinflammatory approach.

Mechanism of action of Huangbaichen Sanwei formulation in treating T2DM based on network pharmacology and molecular docking

“…In particular, the combined application of network pharmacology and modern technologies such as molecular docking can clearly analyze the action targets and regulatory pathways of some complex Chinese medicine prescriptions, and provide directions for further experimental research. [17,18] Utilizing network pharmacology and molecular docking, techniques, this study elucidates the multifaceted mechanisms by which HBCS effectively addresses T2DM through the modulation of multiple targets and pathways. Furthermore, the investigation delves into the identification of key active components, potential targets and pathways associated with the therapeutic efficacy of HBCs in the treatment of T2DM.…”

“…In particular, the combined application of network pharmacology and modern technologies such as molecular docking can clearly analyze the action targets and regulatory pathways of some complex Chinese medicine prescriptions, and provide directions for further experimental research. [17,18]…”

Network pharmacology-based pharmacological mechanism prediction of Lycii Fructus against postmenopausal osteoporosis

“…[18][19][20] Network pharmacology integrates pharmacology, biology, bioinformatics and computer science, and is an ideal method to comprehensively study muti-components and muti-targets as a whole. [21,22] With the aid of database information and network construction of "Medicine-Targetspathways-Disease," network pharmacology can effectively predict the potential mechanisms of Chinese herbs in treating various diseases. [23][24][25] In the present study, we investigated the pharmacological mechanisms of Lycii Fructus against PMOP by using network pharmacology.…”

Exploration of Ginkgo biloba leaves on non-small cell lung cancer based on network pharmacology and molecular docking

“…Network pharmacology is a new discipline aimed at analyzing the biological network systematically based on systems biology, almost all Traditional Chinese Medicine and World Ethnomedicine play a therapeutic role in disease through multiple molecules, it spans traditional and modern medicine, and can reduce the cost of drug development, it is a powerful tool for discovering active substances and revealing the pharmacological mechanisms of Chinese medicines systematically. [13] Combined with network pharmacology techniques, the potential mechanism of some prescriptions of TCM like Fuzheng Yugan Mixture, [14] commonly used Chinese medicine pairs like Astragalus membranaceus and Angelica sinensis, [15] and single components such as luteolin [16] for the treatment of some common diseases have been revealed, providing new ideas for the treatment of diseases. Recently, researchers have conducted a network pharmacology analysis of TCM to uncover the mechanism of TCM on NSCLC, by using network pharmacology techniques, Ye et al [17] revealed the mechanism of Sophora davidii (Franch.)…”