Exploring the Molecular Mechanism of Tong Xie Yao Fang in Treating Ulcerative Colitis Using Network Pharmacology and Molecular Docking

Abstract

Objective. The purpose of this study was to investigate the mechanisms of action of Tong Xie Yao Fang (TXYF) against ulcerative colitis (UC) by employing a network pharmacology approach. Methods. The network pharmacology approach, including screening of the active ingredients and targets, construction of the active ingredient-drug target network, the active ingredient-diseasetarget network, the protein–protein interaction (PPI) network, enrichment analyses, molecular docking, and targets validation, was used to explore the mechanisms of TXYF against UC. Results. 34 active ingredients and 129 and 772 targets of TXYF and UC, respectively, were identified. The intersection of the active ingredient-drug target network, the active ingredient-disease target network, and the PPI network suggested that kaempferol, beta-sitosterol, wogonin, and naringenin were the core ingredients and prostaglandin-endoperoxide synthase 2 (PTGS2) was the core target. Enrichment analyses showed that regulation of exogenous protein binding and other functions were of great significance. Nuclear factor-kappa B (NF-κB) signaling pathway, interleukin-17 (IL-17) signaling pathway, and tumor necrosis factor (TNF) signaling pathway were important pathways. Results of molecular docking indicated that the core ingredients and the target molecule had strong binding affinities. We have validated the high levels of expression of PTGS2 in UC by analyzing three additional datasets from the Gene Expression Omnibus (GEO) database. Conclusions. There are multiple ingredients, targets, and pathways involved in TXYF’s effectiveness against UC, and these findings will promote further research and clinical applications.

Dissection of action mechanisms of Zuogui Pill in the treatment of liver cancer based on machine learning and network pharmacology: A review

“…LPS can trigger the release of inflammatory mediators like PTGS2. [ 28 ] Zuo et al [ 29 ] demonstrated that Cr (VI) induced PTGS2 expression via an NFκB/c-Jun/AP-1-dependent pathway. Therefore, these key targets have significant correlations within important cancer-related cellular processes.…”

Network pharmacology -based study on the mechanism of traditional Chinese medicine in the treatment of glioblastoma multiforme

“…Recently, network pharmacological analysis has been increasingly applied to TCM research. Network pharmacology can be used to search for the relationships among herbs, active ingredients, diseases and target genes, predict key active ingredients, targets and possible mechanisms of TCM in the treatment of diseases, and provide clues for further research [ 7 , 8 ]. In the present study, network pharmacological methods were used to analyze the potential mechanisms of YQQYJDF in treating GBM.…”

“…It uses bioinformatic methods to systematically catalog the molecular interactions of a drug. It is also an effective method of studying the mechanism of TCM prescriptions in treating diseases [ 7 , 8 ]. The present study aimed to use a network pharmacology method to analyze the underlying mechanism of YQQYJDF in treating GBM.…”

Mechanism and Experimental Verification of Rhodiola rosea L. for the Treatment of Acute Lung Injury Through Network Pharmacology and Molecular Docking

“…12,13 Network pharmacology, used to explain the process of disease occurrence and development from the perspectives of systems biology and biological networks, could be used to elucidate the action of traditional Chinese medicine. 14,15 Molecular docking was a method to calculate the binding affinity between small molecules and specific receptors by calculating and screening active ingredients. 16 Consequently, the investigatory prowess of network pharmacology and molecular docking was harnessed to unravel the efficacious constituents and mechanistic pathways underlying the therapeutic impact of RL in addressing ALI.…”