关键词: 糖原合成酶激酶-3抑制剂, 中药活性成分, 分子对接, 分子模拟

Abstract: Molecular docking and dynamic methods were employed to explore the inhibition mechanism of several constituents from herbal medicines with Glycogen synthase kinase-3β (GSK-3β).The results showed that four selected constituents,which included rutin,myricanone,dihydrotanshinone I and ginsenoside Rb1,fitted well within the binding cleft of GSK-3β.Among them,rutin,myricanone and dihydrotanshinone I mainly binded to the ATP-binding pocket region of GSK-3β,and ginsenoside Rb1 mainly binded to the T-loop region of GSK-3β.The number and the survival rate of hydrogen bonds are the main factors affecting the binding ability.The formation of hydrogen bonds mainly depends on the oxygen-containing and nitrogen-containing groups in these ligands.Structural design based on these active ingredients may result in a highly effective inhibitor of GSK-3β.

Key words: glycogen synthase kinase-3 inhibitor, active ingredients of herbal medicine, molecular docking, molecular simulation