分子对接虚拟筛选苓桂术甘汤中NF-κB抑制剂

Virtual Screening of Active NF-κB Inhibitors from Ling-Gui-Zhu-GanDecoction Using Molecular Docking

目的:虚拟筛选苓桂术甘汤中潜在的NF-κB抑制活性成分,为发现新型NF-κB抑制剂提供参考。方法:运用分子对接软件MOE (Molecule Operating Environment)将文献已报道的苓桂术甘汤中的71个活性成分与NF-κB进行分子对接,以结合能力评分判断苓桂术甘汤中潜在的抑制NF-κB的活性成分。结果:71个小分子化合物与NF-κB进行对接后,其中7个成分显示出具有较强的结合活性,槲皮素、柚皮素、异槲皮酚、甘草列酮、山奈酚、异鼠李素和甘草黄酮醇A的结合活性较高,且结合位点主要是Lys218和Arg 274。结论:基于分子对接的虚拟筛选可预测苓桂术甘汤中抑制NF-κB活性的有效物质,以黄酮类成分活性较好,可筛选出活性较强的NF-κB抑制剂,为后期结构改造提供目标化合物。

Objective:To virtually screen potential NF-κB inhibitors from Ling-Gui-Zhu-Gan decoction and provide evidence for finding out novel NF-κB inhibitors.Methods:Molecule Operating Environment(MOE)was used to perform the molecular docking of 71 active components in Ling-Gui-Zhu-Gan decoction with NF-κB.Binding ability scores was used to judge potential NF-κB inhibitor ingredient in Ling-Gui-Zhu-Gan decoction.Results:After 71 small molecule compounds docked with NF-κB,7 compounds showed strong binding activity.Among them,quercetin,naringenin,isotrifoliol,licoricone,kaempferol,isorhamnetin and glycyrrhizaflavonol A had higher binding activity with NF-κB.The binding sites were mainly concentrated in Lys 218 and Arg 274.Conclusion:Virtual screening based on molecular docking can infer the effective ingredients to inhibit NF-κBactivity in Ling-Gui-Zhu-Gan Decoction,which are flavonoids.NF-κB inhibitors with strong activity can be screened to provide target compounds for further structural modification.