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Study on the Protective Effect and Mechanism of BaiheWuyao Decoction on Non-alcoholic Fatty Liver Disease Based on Network Pharmacology

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DOI: 10.23977/medcm.2024.060202 | Downloads: 4 | Views: 213

Author(s)

Tiantian Ban 1, Yue Guo 1, Jiaqi Li 1, Shenghe Jiang 1, Chenshuan Qin 2, Junpeng Shuai 1, Dan Li 1, Siqi Liu 2

Affiliation(s)

1 Department of Pharmacy, North China University of Science and Technology, Tangshan, 063210, China
2 Department of Basic Medicine, North China University of Science and Technology, Tangshan, 063210, China

Corresponding Author

Tiantian Ban

ABSTRACT

To explore the protective effect and mechanism of Baihe Wuyao Decoction (BWD) on non-alcoholic fatty liver disease (NAFLD) by using network pharmacology and molecular docking technology. The main active ingredients of Baihe and Wuyao were screened through the TCM Systematic Pharmacology Database Platform (TCMSP) database, The Swiss Target Prediction database, UniProt database and PharmMapper database screened the gene targets of Baihe and Wuyao; The GeneCards database and the OMIM database were used to obtain the relevant gene targets for NAFLD; Using Venn2. 1 Acquisition of drug-disease common targets; The String 11.5 database was used to construct a protein-protein interaction (PPI) network for the treatment of NAFLD in Baihe Wuyao Decoction to screen the core targets; Based on the Metascape gene function annotation analysis tool, the gene ontology (GO) and Kyoto Encyclopedia of Genomes (KEGG) pathway enrichment analysis of the intersection targets were performed; The active ingredient-drug target and active ingredient-target-pathway interaction network were constructed using Cytoscape 3.7.2 software to obtain the core active ingredient; AutoDockTools-1.5.6 software was used to select six of the top 30 genes in the PPI network and five core active components for molecular docking to verify the binding performance, and visualized with PyMOL. A total of 7 active ingredients and 286 related targets of Baihe were obtained, a total of 509 targets were collected after removing duplicate targets and gene annotation. A total of 1864 NAFLD-related targets were screened through the GeneCards database and the OMIN database,a total of 78 intersecting targets were obtained through Venn diagrams, and there were 78 intersecting targets between Baihe Wuyao Decoction and NAFLD, The main active ingredients involved are β-sitosterol, quercetin, isohexaturonic acid, norisopordine, 6,7-dimethoxy-2-(phenyethyl) chromone among others. The core targets are PPAR (peroxisome proliferation activation receptor α), JUN (chromosomal gene), NOS3 (nitric oxide synthase), ESR1 (estrogen receptor), etc. KEGG pathway enrichment analysis showed that PPAR signaling pathway and endocrine resistance may be the key signaling pathways in the treatment of non-alcoholic fatty liver disease (NAFLD) by Baihe Wuyao Decoction. The molecular docking results showed that the binding energy of the five core pharmaceutical active ingredients and the corresponding key targets was less than -4.0kJ/mol. Among them, β-sitosterol and 3DMC could be well combined with six core targets, and it was predicted that they were important active ingredients for the intervention of non-alcoholic fatty liver disease in Baihe Wuyao Decoctionn. BWD can protect NAFLD through multiple targets and pathways,  The core active ingredients of BWD includes β-sitosterol, quercetin, isohaipineic acid, norisopordine, 6,7-dimethoxy-2-(phenylethyl) chromoneand 3DMC, which can act on multiple key targets such as AKT1, PPARA, BCL2, and ESR1, regulate PPAR signaling pathway, endocrine resistance and other signaling pathways. The mechanism of BWD protects againstNAFLDisrelated to the improvement of glucose-lipid metabolism and insulin resistance, as well as anti-inflammatory effects and enhancing autophagy functions.

KEYWORDS

BaiheWuyao decoction, non-alcoholic fatty liver disease, molecular docking, network pharmacology

CITE THIS PAPER

Tiantian Ban, Yue Guo, Jiaqi Li, Shenghe Jiang, Chenshuan Qin, Junpeng Shuai, Dan Li, Siqi Liu, Study on the Protective Effect and Mechanism of BaiheWuyao Decoction on Non-alcoholic Fatty Liver Disease Based on Network Pharmacology. MEDS Chinese Medicine (2024) Vol. 6: 10-23. DOI: http://dx.doi.org/10.23977/medcm.2024.060202.

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