Identification of blood-activating components from Xueshuan Xinmaining Tablet based on the spectrum–effect relationship and network pharmacology analysis

Tan, Jing; Wang, Han; Zhang, Ying; Lin, Hongqiang; Wang, Zhongyao; Si, Hanrui; Zhang, Yutong; Liu, Jinping; Li, Pingya; Sun, Kai

doi:10.1039/c9ra09623j

Cited by 10 publications

(4 citation statements)

References 60 publications

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“…Bioinformatics and network pharmacology have emerged as comprehensive approaches for integrating interactions between components, targets, and mechanisms, spanning from the molecular to the system level. This methodology is increasingly recognized as a frontier research field in drug discovery and development (Tan et al, 2020). Using a network‐based approach, network pharmacology enables systematic exploration of the roles and mechanisms of drugs in treating complex diseases across molecular, cellular, tissue, and biological levels (Wang et al, 2021; Yuan et al, 2022).…”

Section: Introductionmentioning

confidence: 99%

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Study on the active components and mechanism of Atractylodis Macrocephalae Rhizoma for invigorating the spleen and tonifying qi based on spectrum–effect relationship and network pharmacology

Li,

Tang,

Zhao

et al. 2024

Biomedical Chromatography

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Spleen deficiency can lead to various abnormal physiological functions of the spleen. Atractylodis Macrocephalae Rhizoma (AMR) is a traditional Chinese medicine used to invigorate the spleen and tonify qi. The study aimed to identify the primary active components influencing the efficacy of AMR in strengthening the spleen and replenishing qi through spectrum–effect relationship and chemometrics. Network pharmacology was used to investigate the mechanism by which AMR strengthens the spleen and replenishes qi, with molecular docking utilized for validation purposes. The findings indicated that bran‐fried AMR exhibited superior efficacy, with atractylenolides and atractylone identified as the primary active constituents. Atractylenolide II emerged as the most influential component impacting the effectiveness of AMR, while the key target was androgen receptor. Furthermore, crucial pathways implicated included the mitogen‐activated protein cascade (MAPK) cascade, RNA polymerase II transcription factor activity, ligand‐activated sequence‐specific DNA binding, and RNA polymerase II sequence‐specific DNA‐binding transcription factor binding. In summary, our study has identified the primary active components associated with the efficacy of AMR and has provided an initial exploration of its mechanism of action. This offers a theoretical foundation for future investigations into the material basis and molecular mechanisms underlying the pharmacodynamics of AMR.

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Section: Introductionmentioning

confidence: 99%

mentioning

confidence: 99%

Study on the active components and mechanism of Atractylodis Macrocephalae Rhizoma for invigorating the spleen and tonifying qi based on spectrum–effect relationship and network pharmacology

Li,

Tang,

Zhao

et al. 2024

Biomedical Chromatography

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“…"Pharmacodynamics" data is acquired by the biomodels usually [25]. e methods of data processing, mainly include principal component analysis (PCA), partial least squares (PLS) regression analysis, orthogonal partial least squares-discriminant analysis (OPLS-DA), canonical correlation analysis (CCA), and grey relational analysis (GRA) usually [26][27][28][29].…”

Section: Introductionmentioning

confidence: 99%

Selecting and Characterizing Tyrosinase Inhibitors from Atractylodis macrocephalae Rhizoma Based on Spectrum-Activity Relationship and Molecular Docking

Yong-qin

Liang

et al. 2021

Journal of Analytical Methods in Chemistry

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Atractylodis macrocephalae Rhizoma (AMR) is a famous classical Chinese traditional medicine (CTM), which has been used as a tonic for many diseases for thousands of years. In ancient China, it was used as a supplementary food for beauty in the palace. In preliminary studies, the function of whitening skin and the significant inhibiting effect on tyrosinase (TYR) which is the reactive enzyme in the composition of melanin of AMR were discovered, and the relevant research was rarely reported. In this study, high-performance liquid chromatography (HPLC) along with partial least squares regression analysis (PLS) was applied to survey the coherence between the chemical constituents and the inhibiting activity of 11 batches of AMR on TYR activity. The results of PLS showed that the chromatographic peaks 11 (atractylenolide III) and 15 could be important effective ingredients of the inhibition TYR activity as ascertained by spectrum-activity relationships. Furthermore, TYR inhibitory activity of atractylenolide III was validated by in vitro test by β-arbutin served as a positive control drug. The results of the in vitro test and the molecular docking showed that atractylenolide III has high TYR inhibitory activity and could link to the residues in TYR catalytic pocket. Therefore, bioassay, molecular docking, and spectrum-activity relationships are appropriate for linking the quality of samples with pharmaceutical-related active ingredients. And our studying would lay a theoretical foundation for applying the water extracts of AMR in whitening cosmetics.

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“…Network pharmacology is proposed on the basis of systems biology and network analysis. As a result of the rapid development of various bio-informatics, systems pharmacology has been applied to discover active ingredients or components of TCM and their molecular mechanisms [16][17][18][19][20][21] . Therefore, the study of TCM based on network pharmacology is valuable, which provides an approach for further investigating the effect of Sophorae Flavescentis Radix in lung cancer alleviation and recovery.…”

Section: Introductionmentioning

confidence: 99%

A Network Pharmacology Approach to Investigating the Mechanism of Sophorae Flavescentis Radix for the Treatment of Lung Cancer

Yu¹,

Yuan²,

Zhang³

et al. 2020

Preprint

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In this study, the bioactive components and predictive targets of Sophorae Flavescentis Radix were investigated by network pharmacology analysis, so as to further elucidate its potential biological mechanism in treating lung cancer. The targets corresponding to lung cancer were obtained by OMIM and Genecards. By intersecting with the targets of Sophorae Flavescentis Radix and lung cancer, the Sophorae Flavescentis Radix-lung cancer targets were obtained. Protein-protein interaction network was constructed by an online database STRING and hub genes were screened by Cytoscape 3.7.0 software. ClusterProfiler package was used to analyze Gene ontology (GO) and KEGG enrichment of the targets in R. A total of 45 bioactive components were screened from Sophorae Flavescentis Radix, corresponding to 482 Sophorae Flavescentis Radix targets and 25019 lung cancer targets. According to the GO and KEGG enrichment analysis, Sophorae Flavescentis Radix played a therapeutic role in treating lung cancer via proteoglycans lung cancer, human cytomegalovirus infection, microRNAs in cancer, PI3K-Akt signaling pathway, etc. Seven hub genes (IL6, CASP3, EGFR, VEGFA, MYC, CCND1 and ESR1) were screened by degree algorithm. In a word, the results of this study may provide novel insights into the mechanisms of Sophorae Flavescentis Radix in treatment of lung cancer.

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Identification of blood-activating components from Xueshuan Xinmaining Tablet based on the spectrum–effect relationship and network pharmacology analysis

Abstract: To identify active components of XXT and discuss the potential mechanism, the relationship between HPLC fingerprints and blood-activating effects were established by GRA and PLSR, and the mechanism was discussed by the network pharmacology analysis.

Cited by 10 publications

References 60 publications

Study on the active components and mechanism of Atractylodis Macrocephalae Rhizoma for invigorating the spleen and tonifying qi based on spectrum–effect relationship and network pharmacology

Study on the active components and mechanism of Atractylodis Macrocephalae Rhizoma for invigorating the spleen and tonifying qi based on spectrum–effect relationship and network pharmacology

Selecting and Characterizing Tyrosinase Inhibitors from Atractylodis macrocephalae Rhizoma Based on Spectrum-Activity Relationship and Molecular Docking

A Network Pharmacology Approach to Investigating the Mechanism of Sophorae Flavescentis Radix for the Treatment of Lung Cancer

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