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Exploring the Mechanism of Lingzhu Decoction in the Treatment of Type 2 Diabetes Mellitus Based on Network Pharmacology， Molecular Docking and Molecular Dynamics Simulation
Received date: 2025-08-14
Revised date: 2026-01-18
Accepted date: 2026-05-26
Online published: 2026-05-26
Objective： This study analyzed the mechanism of action of Lingzhu decoction in the treatment of type 2 diabetes mellitus （T2DM） by integrating network pharmacology and molecular docking technology， and clarified its pharmacodynamic material basis and core targets， so as to provide scientific basis for clinical application.Methods： The TCMSP database was used to screen the active constituents of the ten Chinese medicines in Lingzhu decoction， and the corresponding targets were screened in the Uniprot database. Subsequently， the T2DM gene targets were obtained from the GeneCards and DisGeNet databases， and the intersection with the drug targets was taken to determine the common target of action. The active ingredient-diseasetarget pharmacodynamic network construction relied on Cytoscape software. Utilize the String database to conduct PPI network analysis and derive the key target genes. Introduced the co-intersected targets into R software for GO/KEGG enrichment analysis. Finally， molecular docking and molecular dynamics simulation of key components and targets were performed for validation.Results： A total of 181 active ingredients and 228 potential targets were screened out， of which 165 co-interacting targets were intersected. Multidimensional network analysis revealed key components such as quercetin and soy isoflavones， as well as eight core targets including CTNNB1 and FOS. GO enrichment showed that the targets were significantly associated with lipid metabolism， inflammation and other biological processes， and KEGG analysis showed that the core pathways included PI3K-Akt signaling pathway and lipids and atherosclerosis-related pathways. Molecular docking and molecular dynamics simulations confirmed the strong stability of baicalin binding to FOS protein.Conclusion： Lingzhu decoction exerts anti-T2DM effects through multiple pathways， and its core mechanism involves cell-related effects and regulation of PI3K-Akt pathway and lipid metabolism. The study provides pharmacological mechanism support for the clinical application and subsequent research of Lingzhu decoction.
YANG Yaoming, WANG Xinbao, CHEN Ran, WU Liuqing, ZHAO Shihua, TAN Qingyun, YUAN Yi, YU Guoyong
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Exploring the Mechanism of Lingzhu Decoction in
the Treatment of Type 2 Diabetes Mellitus Based on Network Pharmacology， Molecular Docking and Molecular Dynamics Simulation
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