Predicting and Validating the Mechanism of Qingyi II Granules in the Treatment of Acute Pancreatitis by Network Pharmacology.
Evidence-based complementary and alternative medicine : eCAM(2022)
Abstract
Network pharmacology, reverse molecular docking, and rat acute pancreatitis (AP) models were used to analyze the mechanism of protection by Qingyi II granules. The chemical components of 7 Chinese herbal medicines in Qingyi II granules were searched through the TCMSP (traditional Chinese medicine systems pharmacology database and analysis platform) database. The active ingredients were screened out in the OB (oral bioavailability) and DL (drug likeness) filters as a condition for inclusion. Then, the prediction analysis of potential targets was performed through databases. A GO (gene ontology) enrichment analysis of target proteins related to AP and KEGG (Kyoto Encyclopedia of Genes and Genomes) pathway annotation was performed using the DAVID (The Database for Annotation, Visualization, and Integrated Discovery) database. Finally, the "Herbal-Compound-Target" network was constructed using Cytoscape software. The active component structure and target name were uploaded to the Systems Dock database for reverse molecular docking. With octreotide as a positive control, Qingyi II decoction and Qingyi II granules were administered to AP rats at low, medium, and high doses. The pathological changes in the pancreas were observed using HE staining. The levels of Bcl-2, AMS, BAX, IL-2, and CASP3 in plasma were determined by an ELISA kit. Real-time PCR detected the expression of AKT1 and PIK3CA mRNA in the pancreas. The database predicted 94 active components of Qingyi II granules, 76 potential targets, and 64 signaling pathways. Twenty pathways were directly or indirectly associated with acute pancreatitis, including the TNF signaling pathway and the PI3K-AKT signaling pathway. In the reverse molecular docking experiment, the matching scores of the active components and the target were mainly between 6.0 and 7.0, with strong binding activity. Compared to the normal group, the plasma concentrations of BAX, IL-2, Bcl-2, AMS, and CASP3 in the model group were significantly increased (
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Key words
acute pancreatitis,qingyi ii granules
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