基于网络药理学和分子对接探究绿原酸缓解鸡肠道炎症的作用机制

doi:10.3864/j.issn.0578-1752.2025.03.014

Abstract

Abstract:

【Objective】The study aimed to predict the mechanisms of chlorogenic acid in alleviating intestinal inflammation in chickens by using network pharmacology and molecular docking, so as to provide the reference for the application of chlorogenic acid. 【Method】 Firstly, "caffeoylquinic acid" and "intestinal inflammation" were retrieved from the TCMSP, DisGeNET database, and Gene Cards database, respectively, to obtain targets related to chlorogenic acid and intestinal inflammation. Venn intersection was used to obtain the target set of chlorogenic acid for alleviating intestinal inflammation. CytoNCA program in Cytoscape 3.10 was used to calculate network node centrality and to screen for key chlorogenic acid monomers. A protein-protein interaction (PPI) network targeting intestinal inflammation in chicken was constructed by using the STRING database, and gene ontology (GO) function and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis on intersecting targets were carried out using the David database. In addition, the molecular complex detection analysis (MCODE) was performed on the above targets to obtain core gene clusters, and a chlorogenic acid target signaling pathway network was constructed. Autodock vina was employed to perform molecular docking between the selected key chlorogenic acid monomers and core targets, and the results were visualized by using the Pymol software. 【Result】 222 chlorogenic acid targets were retrieved from the TCMSP database, 1 453 targets for intestinal inflammation were obtained after quality control in the DisGeNET and Gene Caeds databases, and 78 chlorogenic acid targets in alleviating intestinal inflammation were obtained. The target PPI network for intestinal inflammation in chickens had 53 nodes and 162 edges. The core targets were SRC (Non-receptor tyrosine kinase), CASP3 (Apoptotic protease 3), MMP9 (Matrix metalloprotein-9), EGFR (Epithelial growth factor receptor), ESR1 (Estrogen receptor 1), MMP2 (Matrix metalloprotein- 2), BRAF (Serine/threonine kinase), KDR (Kinase insertion domain protein receptor), and MAPK3 (Mitogen activated protein kinase 3). Molecular docking results showed that the key chlorogenic acid monomers could stably bind to the core targets mentioned above. GO functional enrichment analysis (P<0.05) revealed 87 Biological processes (BP), 20 Cellular components (CC), and 35 Molecular functions (MF). KEGG enriched 26 signaling pathways, while MCODE analysis revealed two major gene clusters. 【Conclusion】Through cross validation and literature support, it was predicted that chlorogenic acid might regulate inflammatory response and alleviate intestinal inflammation in chicken through pathways, such as MAPK, C-type lectin, and Focal adhesion. In addition, two monomers, including neochlorogenic acid and isochlorogenic acid A, might play a crucial role in alleviating intestinal inflammation. This study utilized network pharmacology and molecular docking methods to explore the potential of stevia chlorogenic acid in alleviating intestinal inflammation in chickens, providing theoretical reference for the application of chlorogenic acid and plants rich in chlorogenic acid monomers in production.

Key words: chlorogenic acid, chicken, intestinal inflammation, network pharmacology, molecular docking

YAO Hong, SHI ShouRong, ZHAO RuQian. The Potential and Mechanism of Chlorogenic Acid to Alleviate Intestinal Inflammation in Chickens Based on Network Pharmacology and Molecular Docking[J].Scientia Agricultura Sinica, 2025, 58(3): 600-616.

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成分名称 Ingredient name	中介中心性 Betweenness	点度中心性 Degree
新绿原酸（3-CQA）	1536.21	46
隐绿原酸（4-CQA）	1249.20	44
绿原酸（5-CQA）	1165.79	43
异绿原酸A（3,5-DICQA）	2155.89	36
异绿原酸B（3,4-DICQA）	1341.03	36
异绿原酸C（4,5-DICQA）	1251.88	31

序号 Serial number	基因 Gene	名称 Name
1	SRC	非受体酪氨酸激酶Non-receptor tyrosine kinase
2	CASP3	细胞凋亡蛋白酶3 Caspase-3
3	MMP9	基质金属蛋白酶9 Matrix metalloproteinase 9
4	EGFR	表皮生长因子受体 Epidermal growth factor receptor
5	ESR1	雌激素受体1 Estrogen Receptor 1
6	MMP2	基质金属蛋白酶2 Matrix metalloproteinase 2
7	BRAF	丝氨酸/苏氨酸激酶Serine/threonine kinase
8	KDR	激酶插入域蛋白受体Kinase insert domain receptor
9	MAPK3	丝裂原活化蛋白激酶3 Mitogen-activated protein kinase 3

基因簇 Gene cluster	GO条目 GO Term	描述 Description	Log₁₀(P)
Cluster 1	GO:0070374	ERK1和ERK2级联正调控Positive regulation of ERK1 and ERK2 cascade	-5.24
	GO:0007169	跨膜受体蛋白酪氨酸激酶信号通路Transmembrane receptor protein tyrosine kinase signaling pathway	-5.15
	GO:0006468	蛋白质磷酸化Protein phosphorylation	-4.79
Cluster 2	GO:0007596	血液凝结Blood coagulation	-3.90
	GO:0030194	凝血正调控Positive regulation of blood coagulation	-2.96
	GO:0048771	组织重塑Tissue remodeling	-2.96

配体 Ligand	受体 Receptor	结合自由能 Binding free energy (kcal·mol^-1)
3-CQA	SRC	-6.5
	CASP3	-7.6
	MMP9	-6.4
	EGFR	-8.0
	ESR1	-7.1
	MMP2	-7.5
	BRAF	-6.7
	KDR	-6.0
	MAPK3	-8.1
3,5-CQA	SRC	-8.7
	CASP3	-7.9
	MMP9	-8.6
	EGFR	-9.1
	ESR1	-7.8
	MMP2	-9.1
	BRAF	-7.9
	KDR	-6.4
	MAPK3	-9.3

The Potential and Mechanism of Chlorogenic Acid to Alleviate Intestinal Inflammation in Chickens Based on Network Pharmacology and Molecular Docking

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