Virtual screening of the multi-gene regulatory molecular mechanism of Si-Wu-tang against non-triple-negative breast cancer based on network pharmacology combined with experimental validation

Zhang, Zeye; Liu, Jia; Liu, Yifan; Shi, Danning; He, Yueshuang; Zhao, Piwen

doi:10.1016/j.jep.2020.113696

Cited by 19 publications

(11 citation statements)

References 60 publications

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“…In this study, molecular docking was used to identify potential binding interactions between JDTL bioactive components and T2DM-associated hub gene targets [ 17 ]. To confirm interactions between JDTL components and target cellular proteins, we selected five JDTL components identified by HPLC (chlorogenic acid, calycosin-7-glucoside, salvianolic acid B, haragoside, aloe-emodin), as well as representative target proteins within the three pathways identified using KEGG analysis (Akt, RAGE, HIF1).…”

Section: Resultsmentioning

confidence: 99%

Decoding the chemical composition and pharmacological mechanisms of Jiedu Tongluo Tiaogan Formula using high-performance liquid chromatography coupled with network pharmacology-based investigation

Zhang

Piao

Jin

et al. 2021

Aging

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Section: Resultsmentioning

confidence: 99%

Decoding the chemical composition and pharmacological mechanisms of Jiedu Tongluo Tiaogan Formula using high-performance liquid chromatography coupled with network pharmacology-based investigation

Zhang

Piao

Jin

et al. 2021

Aging

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“…In this study, molecular docking was used to identify the binding ability between the bioactive components of JDTL and hub gene 16 . In this docking assay, ten human receptors were retrieved from PDB: AKT1 (PDB ID: 1UNQ: 0.98Å), IL-6(PDB ID: docking.…”

Section: Docking Results Analysismentioning

confidence: 99%

Network Pharmacology and Experimental Verification Reveal an Protective Role of Jiedu Tongluo Tiaogan Formula on INS-1 Cells and HepG2 Cells From High Glucose-mediated Injury via the PI3K/Akt Pathways

Zhang¹,

Piao²,

Jin³

et al. 2021

Preprint

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Background: T2DM is considered to be a chronic low-grade inflammatory disease, because of its high morbidity and mortality, diabetes poses a tremendous potential threat to public health. Our previous studies have shown that a traditional Chinese medicine formula, Jiedu Tongluo Tiaogan Formula (JDTL) exerts favorable hypoglycemic effect, however, its molecular mechanism and the interaction among various components need to be further elucidated. This study aimed to explore the mechanism of JDTL in the treatment of T2DM using an integrated strategy of system pharmacology, bioinformatics analysis, and experimental verification. Materials and Methods: First, the compounds of JDTL were searched from public databases, and the "compound-target " network was constructed to predict the potential active components and targets. Subsequently, bioinformatics analysis was used to identify potential targets and signaling pathways, including PPI, GO pathways and KEGG pathways. Finally, the pharmacological effects and mechanisms of JDTL were verified by molecular docking and cell experiments. Results: Analysis by GO and KEGG pathway enrichment revealed that these targets were associated with lipopolysaccharide, membrane microdomain, cytokine receptor binding, and JDTL could regulate the PI3K/Akt signaling pathway. Furthermore, we have proved that JDTL could improve the mRNA expression and protein expression of IRS1, AKT, and PI3K in the INS-1 cell and HepG2 cells. Conclusion: The present study elucidated the active ingredients, potential targets, and molecular mechanism of JDTL in the treatment of T2DM, and revealed the characteristics of JDTL in multi-component, multi-target and multi-channel. It also provided an important scientific basis for new drug development and mechanism research of T2DM.

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“…The characteristics of multi-component, multi-target and the interaction of each component of TCM make it a complex system, and network pharmacology is a more comprehensive and systematic research technology that aims to reveal the complexity of biological systems, drugs and diseases, which has certain similarities with TCM, and is becoming a hot spot in TCM research [ 21 ]. Zhang Z Y [ 14 ] used the method of network pharmacology to obtain the key targets and possible mechanisms of Siwu Decoction to treat breast cancer, which provided a basis for the development of anti-breast cancer drugs. Changying J [ 15 ] successfully predicted the active ingredients and main targets of Qinghuo Rougan Decoction to treat uveit is through network pharmacology.…”

Section: Discussionmentioning

confidence: 99%

“…DL can evaluate the possibility of a compound becoming a drug, and DL ≥ 0.18 is considered to have high drug-likeness and may become a new drug [ 13 ]. Our method and operation were carried out with reference to relevant literature [ 14 , 15 ], and the specific steps were as follows: The PLP was imported into the TCMSP database ( https://tcmspw.com/tcmsp.php ), and all known chemical components contained in the PLP have been retrieved and screened for potential activities, that is, OB ≥ 30%, DL ≥ 0.18. According to the active ingredients obtained after screening, the TCMSP database is used again to retrieve its target.…”

Section: Methodsmentioning

confidence: 99%

Network pharmacology-based analysis and experimental in vitro validation on the mechanism of Paeonia lactiflora Pall. in the treatment for type I allergy

Zhao

et al. 2022

BMC Complement Med Ther

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Background The incidence of allergic reaction is increasing year by year, but the specific mechanism is still unclear. Paeonia lactiflora Pall.(PLP) is a traditional Chinese medicine with various pharmacological effects such as anti-tumor, anti-inflammatory, and immune regulation. Previous studies have shown that PLP has potential anti-allergic activity. However, there is still no comprehensive analysis of the targeted effects and exact molecular mechanisms of the anti-allergic components of PLP. This study aimed to reveal the mechanism of PLP. in the treatment of type I allergy by combining network pharmacological methods and experimental verification. Methods First, we used the traditional Chinese medicine systems pharmacology (TCMSP) database and analysis platform to screen the main components and targets of PLP, and then used databases such as GeneCards to retrieve target information related to ‘allergy’. Protein–protein interaction (PPI) analysis obtained the core target genes in the intersection target, and then imported the intersection target into the David database for gene ontology (GO) and Kyoto encyclopedia of genes and genomes (KEGG) analysis. Furthermore, the therapeutic effect of paeoniflorin, the main component of PLP, on IgE-induced type I allergy was evaluated in vitro. Results GO analysis obtained the main biological processes, cell components and molecular functions involved in the target genes. KEGG analysis screened out MAPK1, MAPK10, MAPK14 and TNF that have a strong correlation with PLP anti-type I allergy, and showed that PLP may pass through signal pathways such as IgE/FcεR I, PI3K/Akt and MAPK to regulate type I allergy. RT-qPCR and Western Blot results confirmed that paeoniflorin can inhibit the expression of key genes and down-regulate the phosphorylation level of proteins in these signal pathways. It further proved the reliability of the results of network pharmacology research. Conclusion The results of this study will provide a basis for revealing the multi-dimensional regulatory mechanism of PLP for the treatment of type I allergy and the development of new drugs.

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Virtual screening of the multi-gene regulatory molecular mechanism of Si-Wu-tang against non-triple-negative breast cancer based on network pharmacology combined with experimental validation

Cited by 19 publications

References 60 publications

Decoding the chemical composition and pharmacological mechanisms of Jiedu Tongluo Tiaogan Formula using high-performance liquid chromatography coupled with network pharmacology-based investigation

Decoding the chemical composition and pharmacological mechanisms of Jiedu Tongluo Tiaogan Formula using high-performance liquid chromatography coupled with network pharmacology-based investigation

Network Pharmacology and Experimental Verification Reveal an Protective Role of Jiedu Tongluo Tiaogan Formula on INS-1 Cells and HepG2 Cells From High Glucose-mediated Injury via the PI3K/Akt Pathways

Network pharmacology-based analysis and experimental in vitro validation on the mechanism of Paeonia lactiflora Pall. in the treatment for type I allergy

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