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Integrating Network Pharmacology with Molecular Docking to Unravel the Active Compounds and Potential Mechanism of Simiao Pill Treating Rheumatoid Arthritis
Joint Authors
Tang, Mengshi
Xie, Xi
Yi, Pengji
Kang, Jin
Liao, Jiafen
Li, Wenqun
Li, Fen
Source
Evidence-Based Complementary and Alternative Medicine
Issue
Vol. 2020, Issue 2020 (31 Dec. 2020), pp.1-16, 16 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2020-11-04
Country of Publication
Egypt
No. of Pages
16
Main Subjects
Abstract EN
Objective.
To explore the main components and unravel the potential mechanism of simiao pill (SM) on rheumatoid arthritis (RA) based on network pharmacological analysis and molecular docking.
Methods.
Related compounds were obtained from TCMSP and BATMAN-TCM database.
Oral bioavailability and drug-likeness were then screened by using absorption, distribution, metabolism, and excretion (ADME) criteria.
Additionally, target genes related to RA were acquired from GeneCards and OMIM database.
Correlations about SM-RA, compounds-targets, and pathways-targets-compounds were visualized through Cytoscape 3.7.1.
The protein-protein interaction (PPI) network was constructed by STRING.
Gene Ontology (GO) analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were performed via R packages.
Molecular docking analysis was constructed by the Molecular Operating Environment (MOE).
Results.
A total of 72 potential compounds and 77 associated targets of SM were identified.
The compounds-targets network analysis indicated that the 6 compounds, including quercetin, kaempferol, baicalein, wogonin, beta-sitosterol, and eugenol, were linked to ≥10 target genes, and the 10 target genes (PTGS1, ESR1, AR, PGR, CHRM3, PPARG, CHRM2, BCL2, CASP3, and RELA) were core target genes in the network.
Enrichment analysis indicated that PI3K-Akt, TNF, and IL-17 signaling pathway may be a critical signaling pathway in the network pharmacology.
Molecular docking showed that quercetin, kaempferol, baicalein, and wogonin have good binding activity with IL6, VEGFA, EGFR, and NFKBIA targets.
Conclusion.
The integrative investigation based on bioinformatics/network topology strategy may elaborate on the multicomponent synergy mechanisms of SM against RA and provide the way out to develop new combination medicines for RA.
American Psychological Association (APA)
Tang, Mengshi& Xie, Xi& Yi, Pengji& Kang, Jin& Liao, Jiafen& Li, Wenqun…[et al.]. 2020. Integrating Network Pharmacology with Molecular Docking to Unravel the Active Compounds and Potential Mechanism of Simiao Pill Treating Rheumatoid Arthritis. Evidence-Based Complementary and Alternative Medicine،Vol. 2020, no. 2020, pp.1-16.
https://search.emarefa.net/detail/BIM-1156690
Modern Language Association (MLA)
Tang, Mengshi…[et al.]. Integrating Network Pharmacology with Molecular Docking to Unravel the Active Compounds and Potential Mechanism of Simiao Pill Treating Rheumatoid Arthritis. Evidence-Based Complementary and Alternative Medicine No. 2020 (2020), pp.1-16.
https://search.emarefa.net/detail/BIM-1156690
American Medical Association (AMA)
Tang, Mengshi& Xie, Xi& Yi, Pengji& Kang, Jin& Liao, Jiafen& Li, Wenqun…[et al.]. Integrating Network Pharmacology with Molecular Docking to Unravel the Active Compounds and Potential Mechanism of Simiao Pill Treating Rheumatoid Arthritis. Evidence-Based Complementary and Alternative Medicine. 2020. Vol. 2020, no. 2020, pp.1-16.
https://search.emarefa.net/detail/BIM-1156690
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1156690