Pharmacodynamic Basis of Jinqi Jiangtang Tablets in Treatment of Type 2 Diabetes Based on LC-MS and Molecular Docking Strategy / 中国实验方剂学杂志

ABSTRACT

Objective:Based on LC-MS and molecular docking strategy, to study the pharmacodynamic material basis of Jinqi Jiangtang tablets in the treatment of type 2 diabetes mellitus(T2DM). Method:UPLC-Q-TOF-MS was used to identify the chemical constituents of Jinqi Jiangtang tablets. On this basis, the disease targets were screened based on the online disease target database and protein-protein interaction(PPI). The molecular docking technology was used to verify the relationship between the chemical constituents and disease targets in Jinqi Jiangtang tablets, so as to find out the potential pharmacodynamic basis of Jinqi Jiangtang tablets in the treatment of T2DM. Result:Based on UPLC-Q-TOF-MS, 51 chemical constituents were identified in Jinqi Jiangtang tablets, including 31 astragalus, 16 coptis and 4 honeysuckle. The key targets of catalase from micrococcus lysodeiktic(CAT) receptor, peroxisome proliferative actived receptor(PPARG) receptor and insulin(INS) receptor were identified by CTD database, topological analysis and related literature. Based on LC-MS and molecular docking technology, we found that magnoflorine, coptisine, epiberberine, astragaloside Ⅳ, caffeic acid, palmatine, berberine, jateorhizine, berberubine, berberastine, groenlandne, lycoranine B, demethyleneberberine, isomucrontolula-7-O-glucoside and calycosin-7-O-glucoside were used to treat type 2 diabetes potential pharmacodynamic material basis of urinary diseases. Conclusion:Protein interaction and network topology analysis are helpful for the rapid localization of core targets. In addition, molecular docking technology can realize large-scale virtual screening of potential candidate compounds. The integration of LC-MS and molecular docking technology can facilitate and quickly find the potential pharmacodynamic substance basis in traditional Chinese medicine prescriptions, and provide a reference for subsequent drug activity screening experiments.