Supplementary file 1_Unveiling the material basis of Shenshuaifu granule and its therapeutic mechanism in chronic renal failure: a combined approach of high-resolution mass spectrometry and in silico technology.docx

BackgroundChronic renal failure (CRF) is a serious state of continuous development in various chronic renal diseases. Shenshuaifu granule is a hospital preparation of Chinese medicines used at Shenzhen Traditional Chinese Medicine Hospital. It has been reported to delay the progression of renal failure in clinical application, but its material basis and mechanism are still unclear.
MethodsIn this study, ultra-high-performance liquid chromatography tandem with Q-Exactive-Orbitrap mass spectrometry (UHPLC-QE-MS), network pharmacology, and molecular docking technology were used to rapidly explore the plant metabolites of Shenshuaifu granule and its potential mechanisms.
ResultsThe results showed that a total of 56 plant metabolites were identified from Shenshuaifu granule, including nine prototype metabolites detected in rat plasma after administration. Through network pharmacology and molecular docking technology, the plant metabolites that enter the blood from Shenshuaifu granule may regulate key targets, such as TNF, SRC, STAT3, EGFR, BCL2, JUN, and PTGS2. The GO and KEGG enrichment analysis showed that the AGE-RAGE signaling pathway, HIF-1 signaling pathway, and TNF signaling pathway were the main mechanisms of Shenshuaifu granule in the treatment of CRF.
ConclusionFlavonoids and quinones in Shenshuaifu granule are potential active plant metabolites, suggesting anti-inflammatory, anti-glomerulosclerosis, and fibrosis effects on CRF.