2. Academic Validation
  3. UPLC-Q-TOF/MS, network pharmacology, molecular docking, and experimental validation to explore the mechanisms of toad clothing on rheumatoid arthritis

UPLC-Q-TOF/MS, network pharmacology, molecular docking, and experimental validation to explore the mechanisms of toad clothing on rheumatoid arthritis

  • Sci Rep. 2025 Aug 16;15(1):30005. doi: 10.1038/s41598-025-16053-x.
Ting Wang # 1 2,  Haixiong Xia # 3,  Jingyi Zhu 4,  Mingyou Yu 1 5,  Ziyi Zhang 1 2,  Junhou Lu 1,  Wei Zhou 6,  Jianwei Xu 7 8
Affiliations

Affiliations

  • 1 Center for Tissue Engineering and Stem Cell Research, Guizhou Medical University, Guian New District, Guiyang, 561113, China.
  • 2 School of Pharmacy, Guizhou Medical University, Guian New District, Guiyang, 561113, China.
  • 3 Department of Clinical Laboratory, The Second People's Hospital of Guiyang (Jinyang Hospital) / The Affiliated Jinyang Hospital of Guizhou Medical University, No.547 Jinyang South Road, Guanshanhu District, Guiyang, 550023, China.
  • 4 Department of Pharmacy, The Second People's Hospital of Guiyang (Jinyang Hospital) / The Affiliated Jinyang Hospital of Guizhou Medical University, No.547 Jinyang South Road, Guanshanhu District, Guiyang, 550023, China.
  • 5 School of Pediatrics, Guizhou Medical University, Guian New District, Guiyang, 561113, China.
  • 6 School of Pharmacy, Guizhou Medical University, Guian New District, Guiyang, 561113, China. drwzhou@126.com.
  • 7 Center for Tissue Engineering and Stem Cell Research, Guizhou Medical University, Guian New District, Guiyang, 561113, China. 363912577@qq.com.
  • 8 Department of Pharmacology, School of Basic Medicine, Guizhou Medical University, Guian New District, Guiyang, 561113, China. 363912577@qq.com.
  • # Contributed equally.
PMID: 40819108 DOI: 10.1038/s41598-025-16053-x
Abstract

Toad clothing (toad slough) detoxifies, reduces oedema and analgesia, is anti-inflammatory and anti-tumour, and regulates the immune system. Toad clothing's mechanism is unclear. The molecular mechanism of toad clothing in rheumatoid arthritis (RA) therapy will be investigated in this research. We used Ultra-Performance Liquid Chromatography-Quadrupole Time-of-Flight Mass Spectrometry (UPLC-Q-TOF/MS), network pharmacology, molecular docking, and in vitro experiments to investigate the mechanism behind the anti-RA action of toad apparel. First, UPLC-Q-TOF/MS revealed 24 toad clothing ingredients. Network pharmacology predicted five key elements, six core targets, and the Phosphatidylinositol 3-Kinase/ Protein Kinase B (PI3K/Akt) signalling pathway. Then, molecular docking was used to validate the binding ability of core chemical constituents and core targets of toad clothing. The results showed that the primary constituent, resibufogenin, was bound tightly to six core targets and had a good affinity for key RA targets such as Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha (PIK3CA), Epidermal Growth Factor Receptor (EGFR), and Janus Kinase 2 (JAK2). Cellular tests demonstrated that resibufogenin dramatically lowered Tumour Necrosis Factor-alpha (TNF-α), Interleukin-6 (IL-6), and Interleukin-1 beta (IL-1β) levels and regulated the PI3K/Akt signalling pathway. This research showed toad clothing's anti-RA pharmacodynamic material basis and mechanism, offering a theoretical foundation for its creation, use, and clinical application.

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