Mechanism of salidroside in the treatment of chronic myeloid leukemia based on the network pharmacology and molecular docking

Chai, Yihong; Chen, Feng; Li, Zijian; Yang, Panpan; Zhou, Qi; Liu, Wenjun; Xi, Yaming

doi:10.1007/s12094-022-02990-w

Cited by 1 publication

(1 citation statement)

References 44 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…To obtain targets related to the main ingredients in VO, data were retrieved from the TCMSP database, the Uniprot database was searched for all verified human genes and their corresponding gene names, and the target genes of VO were annotated according to their database names to determine potential action targets for the active ingredients in VO ( UniProt Consortium, T, 2018 ). Then, genes with duplicate values were removed (such as NOS2 , PTGS1 , PTGS2 , and DPP4 ), followed by the construction and visualization of an interconnected network graph of the effective ingredients and targets using Cytoscape 3.9.0 software ( Chai et al., 2022 ).…”

Section: Methodsmentioning

confidence: 99%

Key ingredients in Verbena officinalis and determination of their anti-atherosclerotic effect using a computer-aided drug design approach

Chen

Gan

et al. 2023

Front. Plant Sci.

View full text Add to dashboard Cite

Lipid metabolism disorders may considerably contribute to the formation and development of atherosclerosis (AS). Traditional Chinese medicine has received considerable attention in recent years owing to its ability to treat lipid metabolism disorders using multiple components and targets. Verbena officinalis (VO), a Chinese herbal medicine, exhibits anti-inflammatory, analgesic, immunomodulatory, and neuroprotective effects. Evidence suggests that VO regulates lipid metabolism; however, its role in AS remains unclear. In the present study, an integrated network pharmacology approach, molecular docking, and molecular dynamics simulation (MDS) were applied to examine the mechanism of VO against AS. Analysis revealed 209 potential targets for the 11 main ingredients in VO. Further, 2698 mechanistic targets for AS were identified, including 147 intersection targets between VO and AS. Quercetin, luteolin, and kaempferol were considered key ingredients for the treatment of AS based on a potential ingredient target–AS target network. GO analysis revealed that biological processes were primarily associated with responses to xenobiotic stimuli, cellular responses to lipids, and responses to hormones. Cell components were predominantly focused on the membrane microdomain, membrane raft, and caveola nucleus. Molecular functions were mainly focused on DNA-binding transcription factor binding, RNA polymerase II-specific DNA-binding transcription factor binding, and transcription factor binding. KEGG pathway enrichment analysis identified pathways in cancer, fluid shear stress, and atherosclerosis, with lipid and atherosclerosis being the most significantly enriched pathways. Molecular docking revealed that three key ingredients in VO (i.e., quercetin, luteolin, and kaempferol) strongly interacted with three potential targets (i.e., AKT1, IL-6, and TNF-α). Further, MDS revealed that quercetin had a stronger binding affinity for AKT1. These findings suggest that VO has beneficial effects on AS via these potential targets that are closely related to the lipid and atherosclerosis pathways. Our study utilized a new computer-aided drug design to identify key ingredients, potential targets, various biological processes, and multiple pathways associated with the clinical roles of VO in AS, which provides a comprehensive and systemic pharmacological explanation for the anti-atherosclerotic activity of VO.

show abstract

Section: Methodsmentioning

confidence: 99%