Elucidating the material basis and potential mechanisms of Ershiwuwei Lvxue Pill acting on rheumatoid arthritis by UPLC-Q-TOF/MS and network pharmacology

• Published in: PloS one 2022-02, Vol.17 (2), p.e0262469
• Main Authors: Liu, Chuan, Fan, Fangfang, Zhong, Lu, Su, Jinsong, Zhang, Yi, Tu, Ya
• Format: Article
• Language: English
• Subjects: 1-Phosphatidylinositol 3-kinase; Acids; AKT protein; Analysis; Animals; Arthritis; Arthritis, Rheumatoid - drug therapy; Arthritis, Rheumatoid - metabolism; Bioactive compounds; Bioavailability; Biological activity; Biological effects; Biology and life sciences; Care and treatment; Chemical composition; Chemical compounds; Chinese medicine; Chromatography, High Pressure Liquid - methods; Cytokines; Drugs, Chinese Herbal - chemistry; Drugs, Chinese Herbal - pharmacology; Drugs, Chinese Herbal - therapeutic use; Ellagic acid; Humans; Kaempferol; Male; MAP kinase; Mass spectrometry; Mass Spectrometry - methods; Medicine and Health Sciences; Medicine, Tibetan Traditional; Molecular docking; Network analysis; Network Pharmacology; People and Places; Pharmaceuticals; Pharmacology; Physical Sciences; Protein interaction; Protein Interaction Maps - drug effects; Protein-protein interactions; Proteins; Quercetin; Rats; Receptors; Rheumatoid arthritis; Scientific imaging; Signal transduction; Signal Transduction - drug effects; Simulation; Stat3 protein; Toll-like receptors
• ISSN: 1932-6203; 1932-6203
• DOI: 10.1371/journal.pone.0262469

Ershiwuwei Lvxue Pill (ELP, མགྲིན་མཚལ་ཉེར་ལྔ།), a traditional Tibetan medicine preparation, has been used hundreds of years for the clinical treatment of rheumatoid arthritis (RA) in the highland region of Tibet, China. Nevertheless, its chemical composition and therapeutic mechanism are unclear. This study aimed to uncover the potentially effective components of ELP and the pharmacological mechanisms against RA by combing UPLC-Q-TOF/MS and network pharmacology. In this study, 96 compounds of ELP were identified or tentatively characterized based on UPLC-Q-TOF/MS analysis. Then, a total of 22 potential bioactive compounds were screened by TCMSP with oral bioavailability and drug-likeness. Preliminarily, 10 crucial targets may be associated with RA through protein-protein interaction network analysis. The functional enrichment analysis indicated that ELP exerted anti-RA effects probably by synergistically regulating many biological pathways, such as PI3K-Akt, Cytokine-cytokine receptor interaction, JAK-STAT, MAPK, TNF, and Toll-like receptor signaling pathway. In addition, good molecular docking scores were highlighted between five promising bioactive compounds (ellagic acid, quercetin, kaempferol, galangin, coptisine) and five core targets (PTGS2, STAT3, VEGFA, MAPK3, TNF). Overall, ELP can exert its anti-RA activity via multicomponent, multitarget, and multichannel mechanisms of action. However, further studies are needed to validate the biological processes and effect pathways of ELP.