网络药理学与分子对接探讨小儿健脾降脂方治疗儿童肥胖的分子机制

doi:10.20274/j.cnki.issn.1674-3865.2026.03.011

Abstract

Abstract:

Objective To investigate the mechanism of Xiaoer Jianpi Jiangzhi formula(XJJF) in the treatment of childhood obesity based on network pharmacology and molecular docking. Methods Chemical ingredients and targets of XJJF were obtained from the TCMSP and BATMAN-TCM databases. Disease-related genes were collected from the GeneCards, CTD, PharmGKB, OMIM, and TTD databases, which were then mapped with the drug targets. The shared targets were imported into the STRING database to construct a protein-protein interaction(PPI) network and into the Metascape database for enrichment analysis. A drug-chemical ingredient-target network diagram was drawn using Cytoscape 3.10.1. The binding affinities between key active ingredients and core targets were validated through molecular docking. Results A total of 134 active ingredients of XJJF were identified, along with 616 targets shared by the drug and the disease. The active ingredients such as Nuciferine,(-)-Epigallocatechin, Nobiletin, Baicalein, 3β-acetoxyatractylone, and Acacetin were identified as the main ingredients of XJJF in the treatment of obesity. These ingredients involved 10 core targets, including ESR1, STAT3, JUN, TP53, and EP300, and may exert therapeutic effects on obese children through multiple biological processes such as lipid metabolism and atherosclerosis, inflammation and immune response, as well as cancer and cell proliferation regulation. Conclusion Xiaoer Jianpi Jiangzhi formula exerts the effects of anti-inflammation, lipid regulation, improvement of insulin resistance, and regulation of adipocyte homeostasis through multiple signaling pathways, thereby exerting therapeutic effects on childhood obesity.

Key words: Obesity, Xiaoer Jianpi Jiangzhi formula, Network pharmacology, Molecular docking, Mechanism of action

CLC Number:

R723.14

Jiawen ZHU, Xiaoming WANG, Lan LI. Exploring the molecular mechanism of Xiaoer Jianpi Jiangzhi formula in the treatment of childhood obesity based on network pharmacology and molecular docking[J]. Chinese Pediatrics of Integrated Traditional and Western Medicine, 2026, 18(3): 246-253.

Figures/Tables 7

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References 45

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核心靶点	Betweenness	Closeness	Degree
JUN	94.442	0.718	17
TP53	43.616	0.700	16
STAT3	63.344	0.700	16
ESR1	48.603	0.683	15
EP300	19.017	0.651	13
NFKB1	49.420	0.622	13
AKT1	41.196	0.636	13
RELA	35.121	0.609	12
MYC	14.566	0.609	12
SRC	35.643	0.622	12

活性成分	涉及中药	节点连接度
黄芩素（Baicalein)	黄芩、半夏	66
川陈皮素(Nobiletin)	陈皮、枳实	60
汉黄芩素(Wogonin)	黄芩	41
荷叶碱(Nuciferin)	荷叶	26
木蝴蝶素A(Oroxylin A)	黄芩	24
金合欢素(Acacetin)	黄芩、山楂	24
(-)-表没食子儿茶素[(-)-Epigallocatechin]	山楂	21
甜橙黄酮(Sinensetin)	枳实	19
3β-乙酰氧基苍术酮(3β-acetoxyatractylone)	白术	14

活性成分	核心靶点	对接分数
黄芩素	ESR1	-9.174
(-)-表没食子儿茶素	ESR1	-8.770
荷叶碱	ESR1	-8.020
3β-乙酰氧基苍术酮	ESR1	-7.838
金合欢素	ESR1	-7.668
(-)-表没食子儿茶素	STAT3	-7.263
荷叶碱	TP53	-6.938
(-)-表没食子儿茶素	JUN	-6.825
金合欢素	STAT3	-6.221
(-)-表没食子儿茶素	TP53	-5.946
(-)-表没食子儿茶素	EP300	-5.887
黄芩素	STAT3	-5.179
荷叶碱	STAT3	-5.133
川陈皮素	STAT3	-4.001

Exploring the molecular mechanism of Xiaoer Jianpi Jiangzhi formula in the treatment of childhood obesity based on network pharmacology and molecular docking

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