Volume 10,Issue 9
Study on the Synergistic Mechanism of Modified Shenling Baizhu Powder in Treating Obesity Based on Network Pharmacology and Molecular Dynamics
Objective: To investigate the molecular mechanisms of Shenling Baizhu Powder with modifications in treating obesity using network pharmacology and molecular dynamics approaches. Methods: Active components of Shenling Baizhu Powder were identified from the TCMSP and BATMAN-TCM databases, and their target molecules were predicted using Swiss Target Prediction and SEA; obesity-related targets were retrieved from GeneCards, CTD, NCBI, and the GEO dataset GSE151839, with potential therapeutic targets identified through intersection analysis; drug-component-target networks and protein-protein interaction (PPI) networks were constructed, followed by GO and KEGG enrichment analyses; molecular docking was performed using Schrödinger, and molecular dynamics simulations were conducted with GROMACS. Results: A total of 196 active components were screened, among which 73 were identified as potential targets for obesity. Key components included ent-Epicatechin, licorice glycoside E, and dehydroglyasperins C, with PIK3R1, PIK3CA, and SRC as critical targets. Enrichment analyses revealed involvement in pathways such as insulin resistance, lipid metabolism, and atherosclerosis. Molecular docking demonstrated that PIK3CA exhibited the lowest binding affinity with licorice glycoside E, and molecular dynamics simulations confirmed optimal stability of this complex. Conclusion: The modified Shenling Baizhu Powder exerts multi-target, multi-pathway effects in combating obesity, with core components including ent-Epicatechin, licorice glycoside E, and dehydroglyasperins C, thereby providing a theoretical foundation for clinical applications.
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