Unraveling the Mechanism of Xiaochaihu Granules in Alleviating Yeast-Induced Fever Based on Network Analysis and Experimental Validation
Abstract
:1. Introduction
2. Results
2.1. Chemical Composition of XCHG
2.2. XCHG Affects the Biological Functional Modules Related to Fever
2.3. Molecular Docking of the Active Compounds and Core Targets
2.4. MD Simulations
2.5. Molecular Mechanics of the Poisson–Boltzmann Surface Area (MMPBSA) Analysis from the MD Simulation Trajectory
2.6. XCHG Alleviates Yeast-Induced Fever in Mice
2.7. XCHG Reduces IL-1β and IL-8 Expression in Serum
2.8. XCHG Inhibits PTGS2 and PGE2 Levels in Serum
2.9. XCHG Lowers 5-HT and GABA Levels in Serum
2.10. XCHG Decreases CRH and ACTH Levels in Serum
2.11. XCHG Regulates the Hypothalamic Metabolites and Metabolic Pathways
2.12. Spearman’s Correlation Analysis of the Detected Indicators
3. Discussion
4. Materials and Methods
4.1. Materials and Reagents
4.2. Chemical Composition of XCHG
4.2.1. Sample Pretreatment
4.2.2. UFLC-Q-TOF-MS/MS Analysis
4.2.3. Quantification Analysis
4.3. Network Analysis
4.3.1. Target Prediction and Module Network Construction
4.3.2. Molecular Docking
4.3.3. MD Simulation
4.3.4. Molecular Mechanics Poisson–Boltzmann Surface Area (MMPBSA) Calculation
4.4. Experimental Verification
4.4.1. Animal Experimental Design
4.4.2. ELISA Analysis of Serum Biochemical Indicators
4.4.3. Untargeted Metabolomics Analysis of the Hypothalamus
4.5. Statistical Analysis
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
Abbreviations
5-HT | 5-hydroxytryptamine |
ACTH | Adrenocorticotrophin |
ADME | Absorption, distribution, metabolism, and excretion |
APAP | Acetaminophen |
AUC | Area under the curve |
BPCs | Basic peak chromatograms |
Cer | Ceramide |
Cer-NS | Ceramide-N-(tetracosanoyl)-sphingosine |
CH | Dried root of Bupleurum chinense DC. [Apiaceae] |
COVID-19 | Coronavirus disease 2019 |
COX | Cyclooxygenase |
CRH | Corticotropin releasing hormone |
CXCL8 | Interleukin-8 |
DL | Drug-likeness |
DS | Dried root of Codonopsis pilosula (Franch.) Nannf. [Campanulaceae] |
DZ | Dried ripe fruit of Ziziphus jujuba Mill. [Rhamnaceae] |
EGFR | Epidermal growth factor receptor |
ELISA | Enzyme-Linked Immunosorbent Assay |
ESR1 | Estrogen receptor 1 |
GABA | γ-aminobutyric acid |
GABBR1 | γ-aminobutyric acid B receptor 1 |
GABBR2 | γ-aminobutyric acid B receptor 2 |
GABRG2 | GABA-A receptor |
GC | Dried root of Glycyrrhiza uralensis Fisch. Ex DC. [Fabaceae] |
GO | Gene ontology |
Hbonds | Hydrogen bonds |
HQ | Dried root of Scutellaria baicalensis Georgi [Lamiaceae] |
IL | Interleukin |
JBX | Ginger-processed Pinellia ternata (Thunb.) Makino [Araceae] |
KEGG | Kyoto Encyclopedia of Genes and Genomes |
MD | Molecular dynamics |
MMPBSA | Molecular mechanics Poisson–Boltzmann surface area |
NFKBIA | NF-κB inhibitor IκBα |
NF-κB | Nuclear factor kappa-B |
OB | Oral bioavailability |
OPLS-DA | Orthogonal partial least squares discriminant analysis |
PC | Phosphatidylcholine |
PE | Phosphatidylethanolamine |
PGE2 | Prostaglandin E2 |
PGs | Prostaglandins |
PPI | Protein–protein interactions |
PTGS | Prostaglandin endoperoxide synthases |
Rg | Radius of gyration |
RMSD | Root mean square deviation |
RMSF | Root mean square fluctuation |
S1P | Sphingosine-1-phosphate |
SASA | Solvent accessible surface area |
SJ | Fresh root of Zingiber officinale Roscoe [Zingiberaceae] |
SphKs | Sphingosine kinase |
SSs | Saikosaponins |
STAT3 | Signal transducer and activator of transcription 3 |
TCM | Traditional Chinese medicine |
Tcore | Core body temperature |
TNF | Tumor necrosis factor |
UFLC-Q-TOF-MS/MS | Ultra-fast liquid chromatography/quadrupole-time-of-flight tandem mass spectrometry |
UHPLC-MS | Ultra-high-performance liquid chromatography–tandem mass spectrometry |
VEGFA | Vascular endothelial growth factor A |
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Plant Name | Pharmacognostic Potential | Chemical Composition |
---|---|---|
Bupleurum chinense DC. | Antioxidant, antipyretic, immunoregulation, antitumor, hepatoprotection, anti-inflammatory, antiarrhythmic, antifatigue [21,22] | Flavonoids (quercetin, luteolin, apigenin-8-C-β-D-glucoside), triterpenoid saponins (saikosaponins A, C, and D), phenylpropanoids (ferulic acid), coumarins [23,24] |
Scutellaria baicalensis Georgi | Antiviral, anti-allergic, antitumor, anti-bacterial, antioxidant, anti-inflammatory, hepatoprotective, and neuroprotective activities [25,26] | Flavonoids (baicalin, baicalein, wogonin, wogonoside), phenylethanoid glycosides (martynoside) [25,27] |
Pinellia ternata (Thunb.) Makino | Sedative, hypnotic, and anticonvulsant activities [28], antitumor, antitussive, antiasthmatic, anti-gastric ulcer, and antidiarrheal effects [29] | Alkaloids (L-Tyrosine, Guanosine, Adenosine), flavonoids (baicalin, Daidzein), phenylpropanoids (Coniferin), others (gingerol) [29,30] |
Codonopsis pilosula (Franch.) Nannf. | Neuroprotective, immunomodulatory, antitumor, anti-inflammatory, antioxidant, hepatoprotective, anti-hypoxia, antifatigue, and prebiotic activities [31] | Saccharides (rhamnose, arabinose, oligosaccharides, polysaccharides), alkaloids (codonopyrrolidiums A, B), glycosides (lobetyolin), amino acids, [31,32] |
Zingiber officinale Roscoe | Immunomodulatory, antitumorigenic, anti-inflammatory, anti-apoptotic, anti-hyperglycemic, anti-lipidemic and anti-emetic actions [33] | Gingerols {[4]-, [6]-, [7]-, [8]-, and [10]-gingerol, 6-gingerol, 6-shogaol, [4]-, [6]-, [8]-, [10]- and [12]-shogaol}, volatile oil (curcumene, terpineol, borneol) [33] |
Glycyrrhiza uralensis Fisch. ex DC. | Antioxidant, anti-inflammatory, antiviral, antidiabetic, skin-whitening, and cholinergic activities [34] | Phenolic (kaempferol, Gancaonin I, Liquiritigenin, Formononetin), flavonoids (Schaftoside, liquiritin, Isoliquiritin), and triterpenoid saponins (glycyrrhizin, glycyrrhetinic acid) [34] |
Ziziphus jujuba Mill. | Anticancer, antioxidant, anti-inflammatory, anti-hyperlipidemic, anti-hyperglycemic, immunoregulatory, neuroprotective, sedative, and antiviral functions [35] | Polyphenols (Gallic acid, Caffeic acid, Chlorogenic acid, Rutin), polysaccharides, amino acids, nucleotides, fatty acids, dietary fiber, alkaloids [35] |
Complexes | Average Binding Energy (kcal/mol) | ||||
---|---|---|---|---|---|
ΔVDWAALS | ΔEEL | ΔEGB | ΔESURF | ΔTOTAL | |
GABBR2_6wiv-saikosaponinc | −56.62 ± 4.36 | −102.76 ± 7.25 | 96.44 ± 4.61 | −7.96 ± 0.3 | −70.90 ± 4.46 |
GABBR2_6wiv-baicalin | −55.51 ± 3.58 | −55.55 ± 9.36 | 63.14 ± 5.26 | −7.33 ± 0.22 | −55.25 ± 4.40 |
NFKBIA_1ikn-glycyrrhizicacid | −53.99 ± 2.57 | −44.82 ± 8.35 | 64.53 ± 5.85 | −6.61 ± 0.25 | −40.89 ± 4.64 |
PTGS2_AF_P35354-lobetyolin | −34.62 ± 3.97 | −29.21 ± 11.19 | 41.89 ± 8.05 | −5.27 ± 0.55 | −27.22 ± 4.47 |
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Chen, X.; Wu, H.; Li, P.; Peng, W.; Wang, Y.; Zhang, X.; Zhang, A.; Li, J.; Meng, F.; Wang, W.; et al. Unraveling the Mechanism of Xiaochaihu Granules in Alleviating Yeast-Induced Fever Based on Network Analysis and Experimental Validation. Pharmaceuticals 2024, 17, 475. https://doi.org/10.3390/ph17040475
Chen X, Wu H, Li P, Peng W, Wang Y, Zhang X, Zhang A, Li J, Meng F, Wang W, et al. Unraveling the Mechanism of Xiaochaihu Granules in Alleviating Yeast-Induced Fever Based on Network Analysis and Experimental Validation. Pharmaceuticals. 2024; 17(4):475. https://doi.org/10.3390/ph17040475
Chicago/Turabian StyleChen, Xiuli, Hao Wu, Peibo Li, Wei Peng, Yonggang Wang, Xiaoli Zhang, Ao Zhang, Jinliang Li, Fenzhao Meng, Weiyue Wang, and et al. 2024. "Unraveling the Mechanism of Xiaochaihu Granules in Alleviating Yeast-Induced Fever Based on Network Analysis and Experimental Validation" Pharmaceuticals 17, no. 4: 475. https://doi.org/10.3390/ph17040475