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.