Integrating molecular docking, molecular dynamics, and network pharmacology to investigate the potential mechanism of Danggui Sini decoction in the treatment of diabetic foot ulcer

Diabetic foot ulcer (DFU) is a severe diabetes complication characterized by chronic inflammation and impaired wound healing. This study aimed to investigated Danggui Sini decoction's (DSD) mechanisms through network pharmacology, molecular docking, and molecular dynamics simulations. We identified143 common targets, with AKT1, IL6, and TNF are core targets involved in inflammation, and angiogenesis. Key active compounds, including quercetin, naringenin, and kaempferol, showed strong AKT1 binding affinities (-9.1, -8.7, and -8.2 kcal/mol, respectively). MD simulations showed that the binding of quercetin and naringenin increased AKT1 C-terminal flexibility, potentially modulating downstream signaling. These findings reveal the potential multi-target mechanisms of DSD for DFU treatment.