Network Pharmacology Analysis and Surface Plasmon Resonance Validation of Active Compounds and Molecular Targets in Siwei Jianbu Decoction for Blood Stasis in Diabetic Patient

Diabetes owns high mortality rate and the pathogenesis remains unclear. The traditional Chinese medicine Siwei Jianbu decoction (SWJB) as an effective treatment for blood stasis in diabetic patients was received increasing attentions. Detailed analysis of potential molecules in this decoction targeting diabetes is warranted. Here, we used network pharmacology analysis, molecular docking and virtual screening methods to determine the pharmacological mechanism of the SWJB decoction. Network relationships among diseases, targets and active components were analyzed to select the target proteins. Molecular docking of 59 active components corresponding to 20 drug targets in the SWJB decoction and molecular dynamic simulation analysis identified three proteins and three drugs with good binding free energies of <-8.5 kcal/mol. Receptor-based virtual screening for 20 potential targets extracted six proteins and two ligands with a good binding affinity of <-7.5 kcal/mol. Finally, epidermal growth factor (EGF) protein was identified as a target protein and the quercetin present in the SWJB decoction play a significant role in activating the EGF pathway. To validate the reliability of in silico prediction, surface plasmon resonance validation assay was performed and demonstrated that quercetin could bind the EGF protein with an affinity constant of 25.5 mu M. Our results indicate that quercetin is a promising drug that can activate EGF interactions and thus warrants further development.