Molecular Mechanism of the Asarum–Angelica Drug Pair in the Treatment of Periodontitis Based on Network Pharmacology and Experimental Verification
Abstract
:1. Introduction
2. Results
2.1. Active Ingredients and Targets Associated with Periodontitis in the Asarum–Angelica Drug Pair
2.2. Gene Ontology and Kyoto Encyclopedia of Genes and Genomes Pathway Enrichment Analysis
2.3. Construction of a Constituent–Periodontitis Target–Pathway Network Diagram for the Asarum–Angelica Drug Pair
2.4. Molecular Docking Verification and Molecular Dynamics Simulation
2.5. The Effect of the Asarum–Angelica Drug Pair on the Proliferation and Differentiation of MC3T3-E1 Cells
2.6. The Effect of the Asarum–Angelica Drug Pair on Osteogenesis-Related Genes and Protein Expression in MC3T3-E1 Cells
3. Discussion
4. Materials and Methods
4.1. Screening of Active Components and Target Proteins
4.2. Periodontitis-Related Targets Screening
4.3. Network Construction and Correlation Analysis
4.4. GO Enrichment Analysis and KEGG Pathway Analysis
4.5. Constituent–Periodontitis Target–Pathway Network Diagram
4.6. Molecular Docking
4.7. Molecular Dynamics Simulation
4.8. Preparation Method for the Medicinal Solution of the Asarum–Angelica Herb Pair
4.9. CCK-8 Assay
4.10. Cell Culture
4.11. Real-Time Quantitative PCR
4.12. Western Blot Analysis
4.13. ALP Staining
4.14. Alizarin Red Staining
4.15. Statistical Analysis
5. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Medicine | Molecular ID | Sign | Main Active Ingredient | OB (%) | DL |
---|---|---|---|---|---|
Asarum | MOL012140 | Asa1 | 4,9-diamethoxy-1-vinyl-Sb-carboline | 65.3 | 0.19 |
Asarum | MOL012141 | Asa2 | Caribine | 37.06 | 0.83 |
Asarum | MOL001460 | Asa3 | Cryptopine | 78.74 | 0.72 |
Asarum | MOL001558 | Asa4 | Sesamin | 56.55 | 0.83 |
Asarum | MOL002501 | Asa5 | [(1S)-3-[(E)-but-2-enyl]-2-methyl-4-oxo-1-cyclopent-2-enyl](1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate | 62.52 | 0.31 |
Asarum | MOL002962 | Asa6 | (3S)-7-hydroxy-3-(2,3,4-trimethoxyphenyl)chroman-4-one | 48.23 | 0.33 |
Asarum | MOL000422 | Asa7 | Kaempferol | 41.88 | 0.24 |
Asarum | MOL003849 | Asa8 | ZINCO5223929 | 31.57 | 0.83 |
Angelica | MOL000358 | Ang1 | Beta-sitosterol | 36.91 | 0.75 |
Angelica | MOL000449 | Ang2 | Stigmasterol | 43.83 | 0.76 |
Pathway (Description) | p Value | Count | Hits |
---|---|---|---|
AGE–RAGE signaling pathway in diabetic complications | −24.2 | 14 | AKT1.BAX.BCL2.CASP3.ICAM1.JUN.NOS3.MAPK8.RELA.SELE.STAT1.TGFB1.TNF.VCAM1 |
Toxoplasmosis | −23.3 | 14 | AKT1.ALOX5.BCL2.CASP3.CASP8.CASP9.IL10.NOS2.PIK3CG.MAPK8.RELA.STAT1.TGFB1.TNF |
Pathways in cancer | −22.5 | 20 | AKT1.AR.BAX.BCL2.CASP3.CASP8.CASP9.GSTM1.HMOX1.IGFIR.JUN.MMP1.NOS2.PPARG.MAPK8.PTGS2.RELA.RXRA.STAT1.TGFB1 |
Small cell lung cancer | −13.7 | 9 | AKT1.BAX.BCL2.CASP3.CASP9.NOS2.PTGS2.RELA.RXRA |
Chemical carcinogenesis | −10.5 | 7 | CHRNA7.CYP1A1.CYP1A2.CYP3A4.GSTM1.PTGS2.UGT1A1 |
NF-kappa B signaling pathway | −10.1 | 7 | BCL2.ICAM1.PLAU.PTGS2.RELA.TNF.VCAM1 |
Malaria | −10.1 | 6 | ICAM1.IL10.SELE.TGFB1.TNF.VCAM1 |
Proteoglycans in cancer | −6.3 | 6 | AKT1.CASP3.IGF1R.PLAU.TGFB1.TNF |
Transcriptional misregulation in cancer | −6.3 | 6 | BAX.IGF1R.PLAU.PPARG.RELA.RXRA |
Serotonergic synapse | −6.1 | 5 | ALOX5.CASP3.PTGS1.PTGS2.SLC6A4 |
Cholinergic synapse | −4.6 | 4 | AKT1.BCL2.CHRNA7.PIK3CG |
JAK/STAT signaling pathway | −4.1 | 4 | AKT1.BCL2.IL1O.STAT1 |
Calcium signaling pathway | −3.5 | 4 | ADRB1.CHRNA7.NOS2.NOS3 |
Dilated cardiomyopathy | −3.5 | 3 | ADRB1.TGFB1.TNF |
Proton processing in endoplasmic reticulum | −2.8 | 3 | BAX.BCL2.MAPK8 |
Target | Degree | Betweenness | Closeness |
---|---|---|---|
PTGS2 | 14 | 0.16720112 | 0.5015873 |
BCL2 | 10 | 0.0252735 | 0.37889688 |
AKT1 | 8 | 0.01028441 | 0.34422658 |
CASP3 | 8 | 0.01438465 | 0.37529691 |
BAX | 7 | 0.01464918 | 0.37176471 |
RELA | 7 | 0.00593661 | 0.3412527 |
TGFB1 | 7 | 0.01337828 | 0.32985386 |
TNF | 7 | 0.01206757 | 0.3412527 |
RXRA | 7 | 0.01445274 | 0.34573304 |
PTGS1 | 7 | 0.03150299 | 0.43051771 |
SCN5A | 7 | 0.06019114 | 0.39598997 |
NOS3 | 6 | 0.04788234 | 0.38820639 |
NOS2 | 6 | 0.01156025 | 0.35827664 |
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Chen, Q.; Wang, Y.; Shi, C.; Tong, M.; Sun, H.; Dong, M.; Liu, S.; Wang, L. Molecular Mechanism of the Asarum–Angelica Drug Pair in the Treatment of Periodontitis Based on Network Pharmacology and Experimental Verification. Int. J. Mol. Sci. 2023, 24, 17389. https://doi.org/10.3390/ijms242417389
Chen Q, Wang Y, Shi C, Tong M, Sun H, Dong M, Liu S, Wang L. Molecular Mechanism of the Asarum–Angelica Drug Pair in the Treatment of Periodontitis Based on Network Pharmacology and Experimental Verification. International Journal of Molecular Sciences. 2023; 24(24):17389. https://doi.org/10.3390/ijms242417389
Chicago/Turabian StyleChen, Qianyang, Yuhan Wang, Chun Shi, Meichen Tong, Haibo Sun, Ming Dong, Shuo Liu, and Lina Wang. 2023. "Molecular Mechanism of the Asarum–Angelica Drug Pair in the Treatment of Periodontitis Based on Network Pharmacology and Experimental Verification" International Journal of Molecular Sciences 24, no. 24: 17389. https://doi.org/10.3390/ijms242417389