Exploring mechanism of Fuling Gancao decoction against functional dyspepsia using network pharmacology, molecular docking, and molecular dynamics simulation

Fuling Gancao Decoction (FGD) has been a typical formula for treating functional dyspepsia (FD) in China. Network pharmacology, molecular docking, and molecular dynamics simulation are applied to shed light on the comprehensive mechanisms of FGD against FD. The results showed that there were two core compounds (quercetin and kaempferol) and 16 crucial targets (KT1, SRC, EGFR, HRAS, and PIK3R1, etc.) of FGD against FD. Furthermore, 60 signaling pathways were modulated by the core targets, which contained estrogen signaling pathway, prolactin signaling pathway, cancer pathway, etc. The molecular docking analysis showed that quercetin and kaempferol had excellent binding affinity with the core targets. Molecular dynamic simulations indicated that quercetin-MAPK8 and kaempferol-AKT1 show favorable stability. The study successfully screened components, targets, and signaling pathways of FGD against FD, which provided a theoretical basis for further clinical application.