Exploring the mechanism of Mie-you decoction

doi:10.5246/jcps.2024.03.021

Abstract

Abstract:

In this study, we employed a network pharmacology-molecular docking-based strategy to investigate the mechanism of Mie-you decoction (MYT) in treating chronic atrophic gastritis (CAG) and gastric ulcer (GU) based on the theory of "homotherapy for heteropathy". First, we searched for the bioactive ingredients of MYT using the TCMSP and BATMAN-TCM databases. Then, we identified the corresponding protein targets for CAG and GU by searching the GeneCards, OMIM, DisGeNET, and DrugBank databases. Using Cytoscape 3.9.1, we constructed a "drug-ingredients-target-pathway-disease" network. The protein-protein interaction (PPI) network was generated using the STRING network platform. To further analyze the core targets, we performed Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses using the DAVID online tool. AutoDock4 was utilized to assess the binding affinity between ingredients and core targets, and the molecule-protein interactions were visualized using PyMOL 2.2. Our findings revealed a total of 73 bioactive ingredients with 101 potential targets for MYT. Among them, 54 potential targets were identified for both CAG and GU. Ultimately, 37 proteins were determined to be the core targets of MYT in combating CAG and GU. Molecular docking analysis demonstrated high affinity between five proteins, including tumor suppressor protein p53 (TP53) and interleukin-6 (IL-6), and bioactive ingredients, such as luteolin, acacetin, naringenin, baicalein, and wogonin. KEGG pathway enrichment analysis revealed 152 signaling pathways that might play crucial roles in the effectiveness of MYT against CAG and GU. The characteristics of MYT, including its multi-component, multi-target, and multi-pathway effects, aligned with the concept of "homotherapy for heteropathy" in both CAG and GU. By effectively modulating various signaling pathways, including those related to cancer, lipid metabolism, atherosclerosis, and others, MYT achieved its therapeutic objectives. These findings provided modern medical evidence supporting traditional Chinese medicine theory and offered directions for future drug development and experimental design.

Key words: Network pharmacology, Molecular docking, Chronic atrophic gastritis, Gastric ulcer, Homotherapy for heteropathy, Mie-you decoction

Supporting:

Siyu Wang, Shuwei Zhou, Bin Yu. Exploring the mechanism of Mie-you decoction "homotherapy for heteropathy" to chronic atrophic gastritis and gastric ulcer using network pharmacology-molecular docking[J]. Journal of Chinese Pharmaceutical Sciences, 2024, 33(3): 258-271.

Figures/Tables 9

Table 1. Top 10 potential bioactive ingredients of MYT.

Table 2. 37 core targets information of PPI network.

Table 3. Molecular docking results of the bioactive ingredients of MYT and the core targets of CAG and GU.

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