Abstract
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.
Highlights
Rheumatoid arthritis (RA) is a chronic polyarticular symmetric disease
A total of 479 compounds were identified in simiao pill (SM), including 140 in Phellodendri Chinensis Cortex (Huang Bo), 49 in Atractylodes lancea Dc. (Cang Zhu), 176 in achyranthis bidentatae radix (Niu Xi), and 38 in Coicis Semen (Yi Yi Ren), and in TCMSP, including 37 in Phellodendri Chinensis Cortex (Huang Bo), 26 in Atractylodes lancea Dc. (Cang Zhu), 10 in achyranthis bidentatae radix (Niu Xi), and 3 in Coicis Semen (Yi Yi Ren) in BATMANTCM
A total of 386 targets related to potential compounds and 3769 targets associated with RA were identified, and 77 target genes were obtained from the interaction of targets about SM identified compounds and RA
Summary
Rheumatoid arthritis (RA) is a chronic polyarticular symmetric disease. It is characterized by chronic inflammation of the synovial membrane, which can destroy articular cartilage and juxta-articular bone [1]. It usually leads to persistent joint inflammation, progressive joint destruction, continuing functional decline, extra-articular manifestations, disability, and increased mortality [3, 4]. Current available therapeutic approaches against RA, including nonsteroidal anti-inflammatory drugs (NSAIDs), disease-modifying antirheumatic drugs (DMARDs), and corticosteroid, allow for excellent disease control, novel therapies are needed because RA remains incurable [5]. The long-term use of these drugs may cause multiple side effects and lead to limited therapeutic responses. Erefore, novel treatments are in urgent demand The long-term use of these drugs may cause multiple side effects and lead to limited therapeutic responses. erefore, novel treatments are in urgent demand
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