The material basis and potential pathways of liver glucose metabolism regulation in Chongqing Tuocha: Insights from molecular dynamics and cell experiments

Chongqing Tuocha (CT) is a regional specialty of southwest China, traditionally believed to have properties that regulate blood sugar levels, although its precise mechanism remains elusive. Our research employed methodologies including HPLC, molecular docking, molecular dynamics simulation, circular dichroism spectrum (CD) and cell experiments to investigate the active compounds and underlying mechanisms of CT in liver glucose metabolism. The findings highlight catechins as the predominant compounds in CT, accompanied by flavonols, glycosides, phenolic acids, and a minor quantity of anthocyanins. Autodock analysis identifies caffeic acid, pelargonin, and cyanidin as showing the highest potential for hypoglycemic effects. Molecular dynamics simulation and CD illustrate intricate binding interactions of small molecular ligands. Cell studies verify the significant impact of these distinctive compounds on downstream proteins associated with critical hypoglycemic pathways. This research elucidates the active compounds and potential mechanisms of CT in managing hypoglycemia, laying the groundwork for forthcoming animal trials and guiding therapeutic interventions.