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Molecular networking identifies an AHR-modulating benzothiazole from white button mushrooms (Agaricus bisporus)

Summary

Researchers discovered a new compound in white button mushrooms called 2-amino-4-methylbenzothiazole that activates the aryl hydrocarbon receptor, which helps regulate gut health and immunity. Using a computational approach called molecular networking to compare mushroom compounds with known beneficial substances, scientists identified this previously unknown compound and confirmed its activity in laboratory cells. This discovery demonstrates how certain mushrooms may contribute to health through specific bioactive compounds and provides a faster method for finding similar compounds in other foods.

Background

The aryl hydrocarbon receptor (AHR) is a ligand-activated transcription factor involved in multiple physiological processes including gut homeostasis and immunity. Diet-derived AHR ligands have potential to maintain gut health, but identifying novel functional ligands from complex food matrices is challenging.

Objective

To identify and characterize novel AHR modulators in white button mushrooms using molecular networking combined with untargeted metabolomics. The study aimed to discover bioactive compounds more efficiently than traditional bioassay-guided fractionation approaches.

Results

2-amino-4-methylbenzothiazole (2A4) was identified as a novel AHR agonist in white button mushrooms through molecular networking. Cell-based assays demonstrated that 2A4 possessed agonistic activity, upregulated CYP1A1 expression, and showed dose-dependent response. Comparative testing revealed that methylation position on the benzene ring significantly affects AHR modulating activity.

Conclusion

Molecular networking successfully identified 2-amino-4-methylbenzothiazole as a previously unidentified AHR modulator from white button mushrooms. This approach demonstrates that combining metabolomics with known receptor ligand data can efficiently identify novel bioactive compounds, with applications beyond AHR to other nuclear receptors.
  • Published in:Journal of Functional Foods,
  • Study Type:Laboratory Research Study,
  • Source: 10.1016/j.jff.2023.105602; PMID: 37397272
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