Material basis research for Huangqi Jianzhong Tang against chronic atrophic gastritis rats through integration of urinary metabonomics and SystemsDock.

ETHNOPHARMACOLOGICAL RELEVANCE: Huangqi Jianzhong Tang (HQJZ), a celebrated traditional Chinese medicine (TCM), is commonly used for treatment of chronic atrophic gastritis (CAG) in China.

AIM OF THE STUDY: We aimed to screen out the material basis of HQJZ against CAG.

MATERIALS AND METHODS: CAG rat model was constructed by alternant administrations of ammonia solution and sodium deoxycholate, and the hunger disorder method. Body weight, biochemical indexes and histopathological exam were used to evaluate the efficacy of HQJZ. 1 H NMR-based metabonomics was employed to analyze the urine metabolic features of HQJZ deviated from CAG rats. SystemsDock analysis was utilized to explore the active compounds involved into the efficacy of HQJZ against CAG based on the targeted metabolic biomarkers.

RESULTS: The metabonomic results indicated that HQJZ could significantly improve 16 urinary perturbed metabolites in CAG rats, which were involved into the metabolism of energy and amino acids. And then 28 related proteins and genes were selected out to be the potential targets of HQJZ against CAG based on the six key metabolites closely correlating with biochemical indexes (α-ketoglutarate, valine, sarcosine, glycine, malonate and fumarate). 71 previous identified compounds were docked through systemsDock-aided molecular docking experiments. And the constructed herb-component-protein-metabolite interaction network (HCPMN) revealed the associations between the herbal formulae and CAG. At last, 51 compounds of them were screened as promising active constitutes for the inhibition of CAG, which could act on various targeted proteins.

CONCLUSIONS: he results showed that the approach integrating of metabonomics and systemsDock is a powerful tool to obtain the material basis and regulatory mechanism of TCM formula.