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Synergistic target network construction and dynamic simulation analysis based on a prospective systems pharmacology strategy

Summary

Researchers used computer-based methods to study how Sang Huang, a traditional medicinal fungus, might help treat type 2 diabetes. They identified 17 active compounds in the fungus and found that a key component called estradiol dipropionate could improve insulin sensitivity and glucose control by activating specific protein pathways. The study suggests Sang Huang could be a promising natural treatment for diabetes, though more laboratory and animal testing is needed.

Background

Type 2 diabetes mellitus (T2DM) is a chronic metabolic disorder characterized by insulin resistance, low-grade chronic inflammation, and insufficient insulin secretion. Sang Huang, a rare medicinal fungus, has potential therapeutic value for T2DM but its mechanisms remain underexplored.

Objective

This study utilized network pharmacology to investigate Sang Huang therapeutic potential in T2DM, validated core targets via molecular docking and molecular dynamics simulations, and elucidated its mechanisms of action.

Results

17 bioactive components of Sang Huang were identified, with 157 overlapping targets between Sang Huang and T2DM. Five core targets (AKT1, SRC, TNF, ESR1, CASP3) and 18 KEGG pathways were identified. Estradiol dipropionate exerted anti-T2DM effects via PI3K-Akt pathway, with molecular docking confirming strong binding affinities and molecular dynamics simulations supporting interaction stability.

Conclusion

Sang Huang exhibits multi-target, multi-pathway therapeutic potential for T2DM through bioactive components like caffeic acid and estradiol dipropionate. Core targets and associated pathways (PI3K-Akt, AGE-RAGE) provide a molecular basis for further preclinical and clinical validation.
  • Published in:Medicine (Baltimore),
  • Study Type:Systems Pharmacology Study with Bioinformatics Analysis,
  • Source: PMID: 41137228, DOI: 10.1097/MD.0000000000045369
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