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目的:在分子对接技术的基础上研究人参治疗缺血性脑卒中的作用机制。方法:采用分子对接技术筛选人参的活性分子并与20种缺血性关键靶点对接,通过Cytoscape 3.1.1软件构建多成分-蛋白靶点网络模型,同时将人参中的Rb2和20(R)-人参皂苷Rg2两个活性分子与脑缺血的关键蛋白VEGF和Caspase-3进行模式结合分析。结果:经过分子对接发现,与5个及5个以上的蛋白靶点有良好结合活性的人参活性分子31个,其中与10个及10个以上的蛋白靶点有良好结合活性的分子只有4个。人参中的Rb2和20(R)-人参皂苷Rg2这两个活性分子分别与VEGF和Caspase-3靶点有很强烈的结合性,对接得分均大于7.0。结论:分子对接技术被运用于虚拟筛选人参治疗缺血性脑卒中的活性物质具有实际意义,为今后能够更加深入地研究中药复方奠定了基础。
Objective: To study the mechanism of ginseng’s treatment of ischemic stroke on the basis of molecular docking technology. Methods: The molecular docking technique was used to screen the active molecules of ginseng and docking with 20 kinds of ischemic key targets. Cytoscape 3.1.1 software was used to construct the multi - component protein target network model. At the same time, the Rb2 and 20 (R) - Ginsenoside Rg2 two active molecules and the key proteins of cerebral ischemia VEGF and Caspase-3 mode binding analysis. Results: After molecular docking, 31 active molecules of ginseng with good binding activity to 5 or more protein targets were found, of which only 4 were good binding activity to 10 or more protein targets . The two active molecules of Rb2 and 20 (R) -ginsenoside Rg2 in ginseng have strong binding to VEGF and Caspase-3 respectively, and the docking scores are all above 7.0. Conclusion: The application of molecular docking technology in the virtual screening of active substances for the treatment of ischemic stroke by virtual ginseng is of practical significance, laying a foundation for more in-depth study of traditional Chinese medicine compound in the future.