Decoding the Mechanism of Huanglian Jiedu Decoction in Treating Pneumonia Based on Network Pharmacology and Molecular Docking

Li, Xianhai; Tang, Hua; Tang, Qiang; Chen, Wei

doi:10.3389/fcell.2021.638366

Cited by 45 publications

(41 citation statements)

References 66 publications

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“…And interaction score >0.9 was considered statistically signi cant. Furthermore, the result of the PPI network was imported into the Cytoscape (verson 3.7.1) plugin to create network visualizations and screened the hub genes with cytoHubba plugin [26,27].…”

Section: Ppi Datamentioning

confidence: 99%

Network Pharmacology and Experiment Verification to Explore the Potential Mechanism of Yin-Huo-Tang for Lung Adenocarcinoma Recurrence

Liu

Lin

et al. 2021

Preprint

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BackgroundLung adenocarcinoma (LUAD) is one of the most common malignancies with a rise in new cases worldwide each year. Recurrence significantly influences the survival in patients with LUAD. Yin-Huo-Tang (YHT) is a classic traditional Chinese prescription, used to prevent lung cancer relapse by “nourishing yin and clearing heat”. MethodsIn this study, the mechanism of YHT in LUAD recurrence was investigated. Firstly, the bioactive compounds-targets network and the protein–protein interaction network were constructed, and functional annotation and pathway enrichment analyses were performed. Pivotal compounds and hub genes were selected from the networks. Subsequently, the effectiveness of YHT was confirmed in lewis lung carcinoma mice. RNA sequencing was used to explore the mRNA expression differences between tumor tissues in the model mouses and YHT-treated mouses. The pathways screened by network pharmacology and RNA sequencing analysis at the same time were considered the most important pathways. At last, qualitative phytochemical analysis, molecular docking technology, PCR and WB analysis were used to validate the pivotal active ingredients, hub genes and main pathways.ResultsThere were 128 active compounds, 419 targets interacting with LUAD recurrence. Network analysis identified 4 pivotal compounds, 28 hub genes and 30 main pathways. Target genes mainly focused on inflammation, metabolism, immune responses and apoptosis. We confirmed that YHT could inhibit the recurrence of lung adenocarcinoma through animal experimental study. Sphingolipid signaling pathway was the common main pathway in network pharmacology and RNA sequencing results. The hub genes related with the sphingolipid signaling pathway was S1PR5. Qualitative phytochemical analysis of the water extract of YHT confirmed the presence of 3 pivotal compounds, namely stigmasterol, nootkatone and ergotamine. The results of molecular docking verified the pivotal compounds of YHT could good affinity with the S1PR5. The PCR and WB analysis verified YHT suppressed lewis lung cancer cells proliferation by inhibiting S1P/S1PR5/Gi/Ras/Raf/MEK/ERK pathway, and inhibited migration through S1P/S1PR5/Gi/PI3K/RAC pathway.ConclusionThe results confirmed the therapeutic effect of YHT on the recurrence of LUAD by multi-component-multi-target mode, the sphingolipid signaling pathway was one of the most relevant potential signaling pathways.

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Section: Ppi Datamentioning

confidence: 99%

Network Pharmacology and Experiment Verification to Explore the Potential Mechanism of Yin-Huo-Tang for Lung Adenocarcinoma Recurrence

Liu

Lin

et al. 2021

Preprint

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“…By using "Huanglian", "Huangbai", "Huangqin" and "Zhizi" as keywords, we screened the bioactive compounds of HLJDD in TCMSP (https://old.tcmsp-e.com/tcmsp.php). According to the drug screening criteria recommended by the TCMSP database, if OB ≥ 30% and DL ≥ 0.18, BCIs retained [37]. .…”

Section: Acquisition and Screening Of Hljdd Bioactive Compoundsmentioning

confidence: 99%

“…We can analyze the interaction network of "traditional Chinese medicine-compound-protein / genedisease" from the perspective of system biology, so as to understand the effect of traditional Chinese medicine on disease. TCM Network Pharmacology has also been successfully used to identify the elucidating mechanism of HLJDD in the treatment of pneumonia [37]. Molecular docking is an established method based on computer simulation structure, which helps to predict the interaction between molecules and biological targets.…”

Section: Introductionmentioning

confidence: 99%

Molecular Mechanism of The Effect of Huanglian Jiedu Decoction On Ulcerative Colitis Based On Network Pharmacology And Molecular Docking

Yang¹,

Tang²,

Jin³

et al. 2021

Preprint

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Huanglian jiedu decoction (HLJDD) is a heat-clearing and detoxifying agent composed of four kinds of Chinese herbal medicine. Previous studies have shown that HLJDD can improve the inflammatory response of ulcerative colitis (UC) and maintain intestinal barrier function. However, its molecular mechanism is not completely clear. In this study, we verified the bioactive components (BCI) and potential targets of HLJDD in the treatment of UC by means of network pharmacology and molecular docking, and constructed the pharmacological network and PPI network. Then the core genes were enriched by GO and KEGG. Finally, the bioactive components were docked with the key targets to verify the binding ability between them. A total of 54 active components related to UC were identified. Ten genes are considered to be very important to PPI network. Functional analysis showed that these target genes were mainly involved in the regulation of cell response to different stimuli, IL-17 signal pathway and TNF signal pathway. The results of molecular docking showed that the active components of HLJDD had good affinity with Hub gene. This study systematically elucidates the "multi-component, multi-target, multi-pathway" mechanism of anti-UC with HLJDD for the first time, suggesting that HLJDD or its active components may be candidate drugs for the treatment of ulcerative colitis.

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“…Frequently, drugs are directed orally in clinical medication (Li et al, 2021). Thus, it is essential that from the selection up to identification to be an effective treatment for the patient, a compound must exhibit high biological activity and low toxicity (Daina et al, 2017).…”

Section: Collection Of Bioactive Compounds and Targets Of Coicis Semen Using Adme Evaluationmentioning

confidence: 99%

Network-based analysis on pharmacological mechanisms underlying the anti-diabetic property of Coix lacryma-jobi

Tanquiqui

Ferrer

David

et al. 2021

Preprint

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Diabetes mellitus (DM) is the most common endocrine disorder and among the top 10 leading diseases causing death worldwide. Coicis semen [CS] (Coix lachryma-jobi L.), also known as adlay have been reported to display anti-diabetic properties. Unfortunately, studies on the pharmacological mechanisms involving adlay for the treatment of diabetes are nil. Thus, this study was conducted to evaluate the interactions and mechanisms of the bioactive compound targets of adlay in the treatment of diabetes using network analysis. Adlay bioactive compounds and potential target genes were obtained from SymMap. Diabetes related target genes were collected from CTD. Protein-Protein Interaction Network was analyzed using the STRING database. GO and KEGG pathway enrichment analyses were performed using DAVID to further explore the mechanisms of adlay in treating diabetes. PPI and compound-target-pathway were visualized using Cytoscape. A total of 25 bioactive compounds, 201 corresponding targets, and 35839 diabetes mellitus associated targets were obtained while 200 were considered potential therapeutic targets. The 9 bioactive compounds studied were berberine, oleic acid, beta-sitosterol, sitosterol, linoleic acid, berberrubine, jatrorrhizine, thalifendine, and stigmasterol. The identified 5 core targets were ESR1, JUN, MAPK14, and RXRA. Adlai targets enriched in GO terms were mostly involved with positive regulation of transcription, response to drugs, and negative regulation of apoptosis. This study provides novel research insights into the clinical properties of adlay in diabetes melitus treatment.

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Decoding the Mechanism of Huanglian Jiedu Decoction in Treating Pneumonia Based on Network Pharmacology and Molecular Docking

Cited by 45 publications

References 66 publications

Network Pharmacology and Experiment Verification to Explore the Potential Mechanism of Yin-Huo-Tang for Lung Adenocarcinoma Recurrence

Network Pharmacology and Experiment Verification to Explore the Potential Mechanism of Yin-Huo-Tang for Lung Adenocarcinoma Recurrence

Molecular Mechanism of The Effect of Huanglian Jiedu Decoction On Ulcerative Colitis Based On Network Pharmacology And Molecular Docking

Network-based analysis on pharmacological mechanisms underlying the anti-diabetic property of Coix lacryma-jobi

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