ZHANG Li-hu, LI Dong-dong, XIAO Wei, et al. Prediction of Anti-inflammatory Mechanism of Ginkgo Folium Extract Based on Molecular Docking and Network Pharmacology[J]. Chinese journal of experimental traditional medical formulae, 2018, 24(7): 192-198.
ZHANG Li-hu, LI Dong-dong, XIAO Wei, et al. Prediction of Anti-inflammatory Mechanism of Ginkgo Folium Extract Based on Molecular Docking and Network Pharmacology[J]. Chinese journal of experimental traditional medical formulae, 2018, 24(7): 192-198. DOI: 10.13422/j.cnki.syfjx.20180708.
Objective: The potential anti-inflammatory mechanism of Ginkgo Folium extract (EGB) was investigated by network pharmacology and molecular docking. Method: The ingredients of EGB were collected from databases.The anti-inflammatory target searching and identification was performed from literatures.Canvas 2.3 software was used to predict the oral bioavailability and drug-like properties of EGB.The ligands were docked into these anti-inflammatory target proteins using Glide 6.6 implemented in Maestro 10.1 software
and the active components of EGB with anti-inflammatory activity were obtained.The network was constructed based on the 193 active components of EGB and 34 anti-inflammatory target proteins as network nodes.The molecular biological function and metabolic pathway of 34 anti-inflammatory targets were analyzed by ClueGO plug-in. Result: These screened active molecules of EGB exhibited good oral absorption and drug-like properties.The active components have a good effect on the major target proteins
and the molecular mechanisms of the top 10 target proteins were analyzed.Virtual experiments revealed that 34 potential targets were involved in 56 metabolic signaling pathways
in which five types of molecular biological functions and 5 key pathways were closely associated with inflammation. Conclusion: The anti-inflammatory activity of EGB reflects the features of multi-components
multi-targets and multi-pathways
this research can provide a scientific basis for study on anti-inflammatory mechanism of EGB.