Data Mining and Network Pharmacology-Based Exploration of the Mechanism of Action of Huangqin Qingre Chubi Capsule in Improving Immune Inflammation of Ankylosing Spondylitis

Abstract

Objective. The goal of this research was to probe the mechanism of Huangqin Qingre Chubi(HQC) in the improvement of immune inflammation of Ankylosing spondylitis(AS). Methods. Clinical data mining was implemented to assess the efficacy of HQC in AS therapy. The target network of HQC active ingredients for AS therapy was established by network pharmacology. The relationships between HQC active ingredients and major objectives of AS were forecasted by molecular docking technology. Finally, Cytological tests were performed for the evaluation of the effects of the drugs on the core targets. Results. Clinical data mining indicated that HQC was highly related to the improvement of immunoinflammatory markers.Network pharmacology results demonstrated that the main targets of HQC, including Peroxisome proliferator-activated receptor gamma (PPARG),Prostaglandin G synthase 2(PTGS2), recombinant catalase(CAT), Chemokine (C-X-C motif) ligand 8(CXCL8), and Vascular endothelial growth factor(VEGFA), were closely associated with the signaling pathways of IL-17, NF-kappa B, TNF, T cell receptor, and Th1, and Th2 cell differentiation in AS therapy. In the molecular docking analysis of the HQC active components, 70% of the binding energy was under -4.25 kcal/mol, and 53% of the binding energy was no more than -5.0 kcal/mol, of which the binding energy of stigmasterol with PPARG, CXCL8, and CAT were under -7.50 kcal/mol, implying that the chemically active ingredients of HQC formula have good binding activity against inflammatory targets. In vitro cell experiment results suggested that HQC down-regulated the expression of PTGS2, and up-regulated the expression of PPARG and CAT. Conclusion. HQC exerts functions in improving the immune inflammatory indicators in patients with AS for the reason that the active ingredient of Traditional Chinese medicine(TCM) in HQC act through oxygen species, oxidative stress, transcription factors, and apoptosis.

Mechanistic study on the improvement of immune inflammation in ankylosing spondylitis through regulation of the PI3K/AKT signaling pathway by Huangqin Qingre Chubi capsules

“…Chinese medicine (TCM) offers a promising approach with its multi-targeted, bi-directional, and systemic modulating effects and reducing inflammatory markers in AS patients. 36 In this study, we aim to analyze the correlation and patterns between HQC usage and clinical data of AS patients using data science methods.…”