基于分子对接技术预测苓桂术甘汤防治慢性心力衰竭的作用机制

Prediction of the Mechanism of Linggui Zhugan Decoction in Preventing and Treating Chronic Heart Failure Based on Molecular Docking

目的采用分子对接技术预测苓桂术甘汤防治慢性心力衰竭的作用机制。方法运用分子对接软件MOE(Molecule Operating Environment),将苓桂术甘汤中的特征性化学成分与AMPK/SIRT1/NF-κB炎症信号通路中的关键靶点AMPK、SIRT1、IKKβ进行分子对接,对分子对接结果进行分析。结果甘草苷与AMPK、SIRT1、IKKβ靶点的结合能力均高于自身配体,其他化学成分与AMPK、SIRT1、IKKβ靶点均有不同程度的结合。结论分子对接技术预测苓桂术甘汤可能作用于AMPK/SIRT1/NF-κB炎症信号通路,为揭示苓桂术甘汤防治慢性心力衰竭的抗炎作用机制提供理论依据。

Objective On the basis of molecular docking,to predict the mechanism of Linggui Zhugan Decoction in preventing and treating chronic heart failure.Methods Characteristic constituents of Linggui Zhugan Decoction docked with AMPK,SIRT1 and IKKβtargets of AMPK/SIRT1/NF-κB signaling pathway by using Molecule Operating Environment(MOE)software.Results The binding capacity of liquiritin to AMPK,SIRT1 and IKKβtargets are higher than those of their own ligands.Other chemical components have different degrees of binding with AMPK,SIRT1 and IKKβtargets.Conclusion Molecular docking predicts that Linggui Zhugan Decoction may play an important role in AMPK/SIRT1/NF-κB signaling pathway,and it will provide a theoretical basis for revealing the anti-inflammatory mechanism of Linggui Zhugan Decoction in preventing and treating chronic heart failure.