基于网络药理学与分子对接法预测银杏叶提取物的抗炎机制

Prediction of Anti-inflammatory Mechanism of Ginkgo Folium Extract Based on Molecular Docking and Network Pharmacology

目的：基于分子对接及网络药理学方法研究银杏叶提取物（EGB）抗炎的潜在作用机制。方法：收集文献报道中的抗炎活性靶点，构建EGB的化合物分子数据集。EGB成分的口服利用度及类药性性质通过Canvas2．3软件进行预测，运用Glide6．6软件进行分子对接实验，虚拟筛选出EGB抗炎活性成分。以EGB的193种活性成分和34种抗炎靶点蛋白为网络节点构建网络，并基于ClueGO插件对34种抗炎靶点的分子生物学功能和代谢通路进行分析。结果：研究显示筛选的EGB活性分子具有较好的口服吸收利用度和类药性特征。34种抗炎靶蛋白参与了56种代谢信号通路，其中与炎症最为密切为五类分子生物学功能和5条代谢通路。结论：综合网络分析结果显示EGB抗炎活性呈现多分子、多靶点和多通路特点，可为阐述EGB的抗炎作用机制研究提供科学依据。

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.